LiFeAs 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 3 0.13957 0.00000 0.00000 0.00000 0.13957 0.00000 0.00000 0.00000 0.08315 7.16471 0.00000 0.00000 0.00000 7.16471 0.00000 0.00000 0.00000 12.02603 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.453812E+00 0.172940E+00 0.128934E+00 0.330265E+00 0.238376E-01 3 3 3 1 0.551214E+00 0.634447E-01 -0.952361E-01 -0.323328E+00 0.153968E-01 2 2 2 2 0.160767E+00 -0.131921E+00 -0.641534E+00 -0.544700E+00 0.881934E+00 0 0 0 3 0.734427E+00 0.710140E+00 -0.611157E-01 -0.293528E+00 0.480843E-02 0 0 0 4 0.845262E+00 0.123324E+01 -0.413013E-01 -0.263948E+00 0.174327E-02 0 0 0 5 0.934366E+00 0.178923E+01 -0.313394E-01 -0.244272E+00 0.856642E-03 0 0 0 6 0.101269E+01 0.238604E+01 -0.250828E-01 -0.229102E+00 0.482765E-03 0 0 0 7 0.108397E+01 0.302387E+01 -0.207531E-01 -0.216711E+00 0.296117E-03 0 0 0 8 0.115008E+01 0.370143E+01 -0.175785E-01 -0.206258E+00 0.192818E-03 0 0 0 9 0.121211E+01 0.441712E+01 -0.151565E-01 -0.197248E+00 0.131375E-03 0 0 0 10 0.127081E+01 0.516935E+01 -0.132533E-01 -0.189360E+00 0.927866E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.399890E-01 0.715586E-01 0.632705E-01 -0.462392E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87864 3.09259 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81223 4.70111 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07203 0.00000 0.99286 LO COEFFICIENT: l,A,B,C 2 0.97341 0.24393 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 = 52 :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.487714E+00 0.180693E+00 0.159361E+00 0.388681E+00 0.271620E-01 3 3 3 1 0.502227E+00 -0.249574E+00 -0.142246E+00 -0.364123E+00 0.212628E-01 2 2 2 2 0.624837E-01 -0.962969E-01 -0.122992E+01 -0.160040E+01 0.186644E+01 0 0 0 3 0.851589E+00 0.853035E+00 -0.625434E-01 -0.319069E+00 0.365534E-02 0 0 0 4 0.995478E+00 0.158079E+01 -0.406151E-01 -0.283845E+00 0.120554E-02 0 0 0 5 0.110676E+01 0.234218E+01 -0.303500E-01 -0.261517E+00 0.571152E-03 0 0 0 6 0.120304E+01 0.315434E+01 -0.240905E-01 -0.244655E+00 0.315476E-03 0 0 0 7 0.128993E+01 0.401935E+01 -0.198307E-01 -0.231051E+00 0.191089E-03 0 0 0 8 0.137007E+01 0.493632E+01 -0.167406E-01 -0.219666E+00 0.123383E-03 0 0 0 9 0.144501E+01 0.590356E+01 -0.144001E-01 -0.209907E+00 0.835679E-04 0 0 0 10 0.151576E+01 0.691922E+01 -0.125705E-01 -0.201398E+00 0.587671E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.283383E+00 0.595222E+00 0.977618E+00 0.346467E-01 0 3 0 2 -0.708809E+00 -0.366020E+00 0.167755E+00 0.132845E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.89286 2.73252 0.00000 LO COEFFICIENT: l,A,B,C 0 1.29429 0.00000 -2.22754 LO COEFFICIENT: l,A,B,C 1 0.88909 3.13909 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99760 0.05068 0.00000 LO COEFFICIENT: l,A,B,C 2 0.98183 0.00000 0.08655 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)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.469322E+00 0.237772E-01 0.130448E+00 0.334310E+00 0.318623E-01 1 1 1 1 0.479989E+00 0.532688E-01 -0.148552E+00 -0.349831E+00 0.453060E-01 0 0 0 2 0.635228E+00 0.414681E+00 -0.756759E-01 -0.301280E+00 0.871915E-02 0 0 0 3 0.738279E+00 0.809275E+00 -0.513508E-01 -0.273006E+00 0.328933E-02 0 0 0 4 0.824492E+00 0.125217E+01 -0.383277E-01 -0.252262E+00 0.156705E-02 0 0 0 5 0.901064E+00 0.174168E+01 -0.301576E-01 -0.235850E+00 0.850469E-03 0 0 0 6 0.970953E+00 0.227471E+01 -0.245771E-01 -0.222351E+00 0.503584E-03 0 0 0 7 0.103577E+01 0.284840E+01 -0.205483E-01 -0.210965E+00 0.317822E-03 0 0 0 8 0.109654E+01 0.346027E+01 -0.175207E-01 -0.201180E+00 0.210713E-03 0 0 0 9 0.115396E+01 0.410820E+01 -0.151746E-01 -0.192648E+00 0.145320E-03 0 0 0 10 0.120855E+01 0.479034E+01 -0.133116E-01 -0.185120E+00 0.103520E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.194578E-01 -0.445707E-01 0.390684E-01 -0.354665E-01 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.84143 3.02727 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04136 0.00000 0.99753 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 = 66 CPTIME ATPAR = 0.1 R-MT= 2.4100000 2.1400000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0949774 0.0664983 0.1060203 ONE/UNIT CELL VOLUME= 0.161987080E-02 LATTICE CONSTANTS ARE: 7.16471 7.16471 12.02603 alloc Warp 0.5 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.06223 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.03639 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.03639 K= -1 0 0 IND= 4 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01135 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01135 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01135 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01135 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.01135 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.01135 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.01135 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.01135 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.02334 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.02334 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.01438 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.01438 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.01438 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.01438 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00522 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00522 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= -0.00522 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00522 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= -0.00522 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= -0.00522 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= -0.00522 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00522 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.00287 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.00287 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.00287 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.00287 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.00287 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.00287 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.00287 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.00287 Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 1.5 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 1418.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1418.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 556.278 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.6, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 597 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5522890 -3.5522890 -3.5443087 -3.5443087 -3.5426782 -3.5408685 -2.9731825 -2.9728148 -2.1773473 -2.1772947 -2.1767558 -2.1766009 -2.1758887 -2.1758887 -2.1757569 -2.1757569 -2.1747888 -2.1747513 -0.4962583 -0.3967201 -0.0044210 0.0915915 0.1379100 0.1379100 0.1729816 0.2340583 0.2340583 0.2736492 0.2927244 0.3475119 0.3562951 0.3562951 0.3945649 0.4766775 0.5779214 0.5779214 0.6147222 0.7289446 0.7628432 0.8250473 0.8250473 0.8257858 0.9272182 1.0980850 1.1368464 1.1368464 1.1625426 1.2070746 1.2198569 1.2198569 1.3343398 1.3741167 1.5010512 1.5085709 1.5085709 1.6338668 1.6338668 1.6412044 1.7081267 1.7081267 1.7565491 1.7741778 1.8150059 1.9704095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1356.761 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 556.620 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.06667 2 MATRIX SIZE 601 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522892 -3.5522892 -3.5443086 -3.5443086 -3.5426784 -3.5408715 -2.9731822 -2.9728151 -2.1773496 -2.1772915 -2.1767553 -2.1766002 -2.1758952 -2.1758952 -2.1757619 -2.1757619 -2.1748223 -2.1747563 -0.4958269 -0.3976127 -0.0025755 0.0912669 0.1376191 0.1376191 0.1729825 0.2345667 0.2345667 0.2741800 0.2927675 0.3475117 0.3567640 0.3567640 0.3945655 0.4692675 0.5750882 0.5750882 0.6209813 0.7288996 0.7621510 0.8252879 0.8296611 0.8296611 0.9263936 1.0972723 1.1357653 1.1357653 1.1666075 1.2080282 1.2169442 1.2169442 1.3328984 1.3756915 1.5100798 1.5149017 1.5149017 1.6032719 1.6032719 1.6411757 1.7407412 1.7422968 1.7422968 1.7731209 1.8164347 1.9437546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 589 allocate HS 2.6 MB allocate Z 13.5 MB allocate spanel 0.6 MB dimensions 589 128 allocate hpanel 0.6 MB dimensions 589 128 allocate spanelus 0.6 MB dimensions 589 128 allocate slen 0.6 MB dimensions 589 128 allocate x2 0.6 MB dimensions 589 128 allocate legendre 7.5 MB dimensions 589 13 128 allocate al,bl (row) 0.2 MB dimensions 589 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 589 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 allocate YL 0.3 MB dimensions 15 589 2 allocate phsc 0.0 MB dimensions 589 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2270.405 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1459.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 534.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 555.074 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.13333 3 MATRIX SIZE 589 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522877 -3.5522877 -3.5443084 -3.5443084 -3.5426780 -3.5408705 -2.9731816 -2.9728157 -2.1773519 -2.1772727 -2.1767502 -2.1765942 -2.1758468 -2.1758468 -2.1757414 -2.1757414 -2.1748047 -2.1747139 -0.4945704 -0.4001579 0.0027690 0.0902631 0.1368316 0.1368316 0.1729851 0.2359886 0.2359886 0.2758369 0.2929984 0.3475127 0.3581426 0.3581426 0.3945687 0.4505481 0.5673750 0.5673750 0.6363109 0.7287406 0.7602075 0.8239734 0.8427652 0.8427652 0.9246514 1.0915442 1.1310991 1.1310991 1.1784400 1.2108841 1.2108841 1.2154283 1.3293085 1.3796576 1.5282749 1.5282749 1.5349239 1.5601512 1.5601512 1.6410092 1.7022928 1.7692941 1.8002031 1.8002031 1.8206449 1.8898102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1377.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 587.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.20000 4 MATRIX SIZE 604 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522906 -3.5522906 -3.5443084 -3.5443084 -3.5426762 -3.5408739 -2.9731806 -2.9728166 -2.1773745 -2.1772949 -2.1767509 -2.1766448 -2.1758721 -2.1758721 -2.1757790 -2.1757790 -2.1748094 -2.1747310 -0.4926110 -0.4039814 0.0110551 0.0884772 0.1356717 0.1356717 0.1729887 0.2380351 0.2380351 0.2788193 0.2933263 0.3475113 0.3603194 0.3603194 0.3945302 0.4262759 0.5565816 0.5565816 0.6551217 0.7283739 0.7573021 0.8222490 0.8626276 0.8626276 0.9236353 1.0767625 1.1195497 1.1195497 1.1969900 1.2075875 1.2075875 1.2357939 1.3248756 1.3846360 1.5004307 1.5004307 1.5686568 1.5686568 1.5695831 1.6407232 1.6544106 1.7588191 1.8272832 1.8349713 1.8612256 1.8612256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 14.1 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 616 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 allocate YL 0.3 MB dimensions 15 616 2 allocate phsc 0.0 MB dimensions 616 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2597.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1798.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 692.577 Mflops Seclr4(Backtransform (CPU)) : 0.010 607.130 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.26667 5 MATRIX SIZE 616 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522909 -3.5522909 -3.5443090 -3.5443090 -3.5426784 -3.5408743 -2.9731795 -2.9728177 -2.1773804 -2.1772951 -2.1767525 -2.1766694 -2.1759188 -2.1759188 -2.1758101 -2.1758101 -2.1748236 -2.1747529 -0.4901720 -0.4085115 0.0214183 0.0857725 0.1344088 0.1344088 0.1729829 0.2403141 0.2403141 0.2833978 0.2937136 0.3475078 0.3630620 0.3630620 0.3945270 0.4003605 0.5448288 0.5448288 0.6737564 0.7276564 0.7539282 0.8205417 0.8873511 0.8873511 0.9250472 1.0546934 1.0997965 1.0997965 1.2107429 1.2107429 1.2206447 1.2692340 1.3205667 1.3895639 1.4579041 1.4579041 1.5994582 1.6021951 1.6021951 1.6049031 1.6463258 1.7315416 1.8013583 1.8357952 1.9141962 1.9141962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 14.1 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 616 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 allocate YL 0.3 MB dimensions 15 616 2 allocate phsc 0.0 MB dimensions 616 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1669.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 742.047 Mflops Seclr4(Backtransform (CPU)) : 0.080 75.891 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.33333 6 MATRIX SIZE 616 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522911 -3.5522911 -3.5443112 -3.5443112 -3.5426777 -3.5408745 -2.9731785 -2.9728187 -2.1773836 -2.1772853 -2.1767886 -2.1767062 -2.1758739 -2.1758739 -2.1758137 -2.1758137 -2.1747834 -2.1747510 -0.4876033 -0.4130327 0.0327550 0.0819834 0.1332489 0.1332489 0.1729598 0.2424386 0.2424386 0.2900152 0.2940870 0.3475080 0.3659989 0.3659989 0.3752147 0.3945248 0.5339851 0.5339851 0.6901908 0.7263260 0.7506825 0.8191377 0.9152763 0.9152763 0.9301560 1.0296351 1.0740287 1.0740287 1.2193132 1.2193132 1.2470094 1.3124162 1.3169610 1.3937544 1.4200441 1.4200441 1.5584718 1.5892917 1.6402231 1.6402231 1.6775453 1.7004338 1.7915298 1.8450841 1.9227845 1.9227845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 710.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 608.634 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.40000 7 MATRIX SIZE 612 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522912 -3.5522912 -3.5443102 -3.5443102 -3.5426766 -3.5408747 -2.9731777 -2.9728195 -2.1773886 -2.1772810 -2.1767871 -2.1766980 -2.1758769 -2.1758769 -2.1757933 -2.1757933 -2.1747726 -2.1747533 -0.4853903 -0.4167398 0.0436840 0.0771260 0.1323713 0.1323713 0.1729683 0.2440657 0.2440657 0.2943802 0.2989738 0.3475078 0.3525994 0.3685433 0.3685433 0.3945234 0.5256580 0.5256580 0.7033597 0.7239768 0.7481426 0.8181714 0.9393675 0.9448326 0.9448326 1.0052171 1.0452608 1.0452608 1.2299826 1.2299826 1.2720806 1.3144061 1.3617304 1.3901952 1.3901952 1.3967759 1.5198427 1.5465097 1.6777881 1.6777881 1.6803345 1.7216313 1.7945262 1.8534053 1.8897064 1.8897064 1.9764327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 727.685 Mflops Seclr4(Backtransform (CPU)) : 0.030 202.878 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.46667 8 MATRIX SIZE 612 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5522913 -3.5522913 -3.5443103 -3.5443103 -3.5426767 -3.5408748 -2.9731772 -2.9728199 -2.1773926 -2.1772758 -2.1767865 -2.1767007 -2.1758790 -2.1758790 -2.1757963 -2.1757963 -2.1747711 -2.1747549 -0.4840844 -0.4188533 0.0518761 0.0723284 0.1319010 0.1319010 0.1729689 0.2449369 0.2449369 0.2945413 0.3092314 0.3350868 0.3475088 0.3700350 0.3700350 0.3945227 0.5211211 0.5211211 0.7127948 0.7201660 0.7467536 0.8176851 0.9505268 0.9726244 0.9726244 0.9859309 1.0177049 1.0177049 1.2379261 1.2379261 1.2888006 1.3130847 1.3727469 1.3727469 1.3983458 1.4098276 1.4963171 1.4975468 1.6755442 1.7054460 1.7054460 1.7443273 1.8100274 1.8584871 1.8602852 1.8602852 1.9315871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 913.568 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.04000 0.00000 9 MATRIX SIZE 603 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5522602 -3.5522564 -3.5443425 -3.5443396 -3.5426711 -3.5408753 -2.9731804 -2.9728157 -2.1773616 -2.1772933 -2.1767468 -2.1766433 -2.1758914 -2.1758899 -2.1757587 -2.1757552 -2.1747835 -2.1747730 -0.4954558 -0.3964799 -0.0034447 0.0920786 0.1366908 0.1381785 0.1736300 0.2305944 0.2336351 0.2738764 0.2931842 0.3469000 0.3527246 0.3548615 0.3959729 0.4780921 0.5638010 0.5779616 0.6260861 0.7292314 0.7675032 0.8229679 0.8269575 0.8319849 0.9278523 1.0991589 1.1255667 1.1338756 1.1690295 1.2045963 1.2076679 1.2161189 1.3467627 1.3865508 1.4995400 1.5034050 1.5078804 1.6357216 1.6365508 1.6375766 1.6976108 1.7019764 1.7782111 1.7838602 1.8301880 1.9732076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04000 0.06667 10 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522594 -3.5522564 -3.5443424 -3.5443396 -3.5426711 -3.5408781 -2.9731801 -2.9728159 -2.1773510 -2.1772878 -2.1767450 -2.1766377 -2.1758912 -2.1758781 -2.1757554 -2.1757552 -2.1748103 -2.1747510 -0.4950255 -0.3973656 -0.0016182 0.0917507 0.1364079 0.1378940 0.1736288 0.2311226 0.2341351 0.2744096 0.2932285 0.3468996 0.3531271 0.3552880 0.3960279 0.4705415 0.5631811 0.5751666 0.6302075 0.7293512 0.7669876 0.8273057 0.8314015 0.8315009 0.9273026 1.0979107 1.1249898 1.1334770 1.1726165 1.1961748 1.2042291 1.2237009 1.3469058 1.3861677 1.5015769 1.5100617 1.5189939 1.5973583 1.6054932 1.6497927 1.7167079 1.7368944 1.7738536 1.7813253 1.8322403 1.9467086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04000 0.13333 11 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522599 -3.5522562 -3.5443419 -3.5443390 -3.5426709 -3.5408789 -2.9731795 -2.9728165 -2.1773574 -2.1772838 -2.1767386 -2.1766506 -2.1758846 -2.1758563 -2.1757735 -2.1757608 -2.1748006 -2.1747277 -0.4937722 -0.3998928 0.0036695 0.0907238 0.1356212 0.1371060 0.1736312 0.2325978 0.2355343 0.2760718 0.2934482 0.3468983 0.3542897 0.3565321 0.3961718 0.4517804 0.5589157 0.5675353 0.6420464 0.7295648 0.7654979 0.8297930 0.8395353 0.8444127 0.9264588 1.0911023 1.1219054 1.1292428 1.1800009 1.1945508 1.1965404 1.2334080 1.3465206 1.3858120 1.5154087 1.5271323 1.5283700 1.5592935 1.5670830 1.6516869 1.7061475 1.7703611 1.7911341 1.8065824 1.8398594 1.8938694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1542.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04000 0.20000 12 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522597 -3.5522563 -3.5443421 -3.5443391 -3.5426689 -3.5408792 -2.9731785 -2.9728174 -2.1773619 -2.1772758 -2.1767386 -2.1766633 -2.1758677 -2.1758577 -2.1757885 -2.1757746 -2.1747946 -2.1747241 -0.4918176 -0.4036897 0.0118697 0.0889093 0.1345152 0.1359775 0.1736228 0.2347136 0.2375454 0.2790560 0.2937774 0.3468964 0.3560528 0.3584744 0.3964492 0.4278589 0.5502012 0.5568619 0.6586643 0.7296120 0.7631877 0.8276908 0.8573862 0.8639986 0.9273332 1.0747224 1.1126650 1.1173306 1.1883621 1.1908822 1.2095028 1.2487877 1.3447168 1.3859135 1.4927331 1.5090230 1.5408447 1.5601456 1.5914650 1.6509559 1.6626376 1.7606327 1.8291661 1.8334646 1.8669150 1.8676382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.030 197.154 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04000 0.26667 13 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522602 -3.5522580 -3.5443422 -3.5443392 -3.5426696 -3.5408804 -2.9731775 -2.9728185 -2.1773731 -2.1772837 -2.1767375 -2.1766751 -2.1758902 -2.1758846 -2.1758028 -2.1758013 -2.1747979 -2.1747418 -0.4893846 -0.4081904 0.0221256 0.0861573 0.1333067 0.1347252 0.1736166 0.2370622 0.2397892 0.2836100 0.2941865 0.3468934 0.3579686 0.3608804 0.3968407 0.4028249 0.5393808 0.5451868 0.6763486 0.7292379 0.7604253 0.8255663 0.8778198 0.8883912 0.9326446 1.0507085 1.0948393 1.0992944 1.1918472 1.1992349 1.2308893 1.2769483 1.3420122 1.3844752 1.4522219 1.4715943 1.5707850 1.5933828 1.6143054 1.6261283 1.6500045 1.7355373 1.8042787 1.8413996 1.9111406 1.9122733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04000 0.33333 14 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522606 -3.5522585 -3.5443417 -3.5443388 -3.5426696 -3.5408813 -2.9731764 -2.9728195 -2.1773759 -2.1772686 -2.1767379 -2.1766816 -2.1758843 -2.1758717 -2.1758036 -2.1757986 -2.1747686 -2.1747394 -0.4868215 -0.4126838 0.0333451 0.0823191 0.1322157 0.1335755 0.1736138 0.2392365 0.2418794 0.2899582 0.2947946 0.3468967 0.3583212 0.3633872 0.3803498 0.3973333 0.5289408 0.5343913 0.6925434 0.7281713 0.7577124 0.8237878 0.8973423 0.9159574 0.9453545 1.0240972 1.0703302 1.0764001 1.1985061 1.2114279 1.2537285 1.3169835 1.3395761 1.3774896 1.4180275 1.4448945 1.5653728 1.5876431 1.6308631 1.6319382 1.6780080 1.7123464 1.7952368 1.8445185 1.9138460 1.9207128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 596.758 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04000 0.40000 15 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522606 -3.5522586 -3.5443417 -3.5443384 -3.5426691 -3.5408815 -2.9731756 -2.9728203 -2.1773826 -2.1772740 -2.1767353 -2.1766796 -2.1758754 -2.1758642 -2.1757952 -2.1757917 -2.1747636 -2.1747387 -0.4846136 -0.4163706 0.0441678 0.0774237 0.1314069 0.1327078 0.1736146 0.2408877 0.2434732 0.2942050 0.2996974 0.3468890 0.3491029 0.3654852 0.3696401 0.3978335 0.5207975 0.5260840 0.7057950 0.7259873 0.7555610 0.8225467 0.9139185 0.9451888 0.9661912 0.9991568 1.0423588 1.0500646 1.2071902 1.2241714 1.2725530 1.3385621 1.3629980 1.3637690 1.3962431 1.4318887 1.5264165 1.5501987 1.6491545 1.6684454 1.7021949 1.7228774 1.7992082 1.8329417 1.8769204 1.9101078 1.9952280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 681.078 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04000 0.46667 16 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522616 -3.5522587 -3.5443418 -3.5443384 -3.5426692 -3.5408816 -2.9731751 -2.9728207 -2.1773868 -2.1772800 -2.1767360 -2.1766907 -2.1758802 -2.1758784 -2.1757987 -2.1757950 -2.1747654 -2.1747411 -0.4833104 -0.4184730 0.0522902 0.0726098 0.1309787 0.1322426 0.1736129 0.2417711 0.2443286 0.2945963 0.3095175 0.3341355 0.3468904 0.3666839 0.3688081 0.3981582 0.5163360 0.5215496 0.7155405 0.7220609 0.7543759 0.8219154 0.9262408 0.9730795 0.9808760 0.9922192 1.0149177 1.0223839 1.2134874 1.2337383 1.2813278 1.3401648 1.3506423 1.3811336 1.4159509 1.4277233 1.5004712 1.5025194 1.6594920 1.6973736 1.7184843 1.7396417 1.8125635 1.8156693 1.8418949 1.9072293 1.9580174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.08000 0.00000 17 MATRIX SIZE 601 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5521707 -3.5521593 -3.5444418 -3.5444307 -3.5426489 -3.5408952 -2.9731742 -2.9728182 -2.1773529 -2.1772805 -2.1767500 -2.1766477 -2.1758875 -2.1758751 -2.1757574 -2.1757530 -2.1747805 -2.1747683 -0.4930649 -0.3957858 -0.0005347 0.0934871 0.1331043 0.1389889 0.1755866 0.2207290 0.2323760 0.2745422 0.2940585 0.3439997 0.3450667 0.3509463 0.3998683 0.4807932 0.5388015 0.5780465 0.6435497 0.7271906 0.7838853 0.8183567 0.8326426 0.8493653 0.9298438 1.0982666 1.1006480 1.1262641 1.1791388 1.1869053 1.1966362 1.2073949 1.3754542 1.4155901 1.4906898 1.4945190 1.5079303 1.6121246 1.6424313 1.6489694 1.6922507 1.7087293 1.7890127 1.8309090 1.8661434 1.9814724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 557.095 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08000 0.06667 18 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521722 -3.5521595 -3.5444419 -3.5444309 -3.5426491 -3.5408979 -2.9731740 -2.9728184 -2.1773550 -2.1772833 -2.1767499 -2.1766646 -2.1758930 -2.1758880 -2.1757806 -2.1757564 -2.1747949 -2.1747452 -0.4926379 -0.3966523 0.0012311 0.0931304 0.1328309 0.1387113 0.1755776 0.2213244 0.2328500 0.2750340 0.2941285 0.3442510 0.3450739 0.3512775 0.4000340 0.4726302 0.5405972 0.5753593 0.6454939 0.7280001 0.7835979 0.8221073 0.8369674 0.8486230 0.9298698 1.0985508 1.0985849 1.1274852 1.1717678 1.1753221 1.1968670 1.2263203 1.3775344 1.4118309 1.4895646 1.4972632 1.5208114 1.5823511 1.6140070 1.6647620 1.7145144 1.7306164 1.7875450 1.8214171 1.8678648 1.9552934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1845.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 628.213 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.08000 0.13333 19 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521725 -3.5521595 -3.5444415 -3.5444309 -3.5426491 -3.5408998 -2.9731734 -2.9728190 -2.1773591 -2.1772686 -2.1767484 -2.1766868 -2.1758893 -2.1758579 -2.1757840 -2.1757659 -2.1748000 -2.1747439 -0.4913944 -0.3991242 0.0063444 0.0920299 0.1321099 0.1379531 0.1755571 0.2229845 0.2341777 0.2765591 0.2944050 0.3448767 0.3451963 0.3522360 0.4005484 0.4535988 0.5408368 0.5679954 0.6524986 0.7297714 0.7827400 0.8323450 0.8466258 0.8492775 0.9308420 1.0893083 1.0983919 1.1240757 1.1601211 1.1659731 1.2091666 1.2471744 1.3825161 1.4023579 1.4908218 1.5147106 1.5196484 1.5692461 1.5700682 1.6777008 1.7157563 1.7789640 1.7850669 1.8224739 1.8727416 1.9052525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.08000 0.20000 20 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521726 -3.5521595 -3.5444422 -3.5444309 -3.5426471 -3.5408998 -2.9731725 -2.9728199 -2.1773715 -2.1772741 -2.1767470 -2.1766992 -2.1758890 -2.1758580 -2.1757978 -2.1757776 -2.1747963 -2.1747351 -0.4894550 -0.4028420 0.0142724 0.0900910 0.1311368 0.1368699 0.1755284 0.2253602 0.2360868 0.2792463 0.2949186 0.3450146 0.3460933 0.3537041 0.4014264 0.4304465 0.5354760 0.5576322 0.6649962 0.7314245 0.7813828 0.8433385 0.8468673 0.8679843 0.9350419 1.0683015 1.0941628 1.1115178 1.1569986 1.1690382 1.2272385 1.2673606 1.3875054 1.3894459 1.4738509 1.5169296 1.5281017 1.5430170 1.5989165 1.6779677 1.6846708 1.7665316 1.8340221 1.8347644 1.8786693 1.8810835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.08000 0.26667 21 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521709 -3.5521595 -3.5444420 -3.5444302 -3.5426466 -3.5409000 -2.9731714 -2.9728209 -2.1773589 -2.1772370 -2.1767303 -2.1766931 -2.1758662 -2.1758634 -2.1757940 -2.1757791 -2.1747705 -2.1747288 -0.4870400 -0.4072536 0.0241890 0.0871822 0.1301409 0.1356681 0.1755055 0.2279896 0.2382203 0.2831399 0.2958285 0.3450212 0.3469497 0.3554789 0.4026372 0.4068807 0.5263471 0.5462185 0.6806105 0.7323776 0.7797499 0.8407053 0.8609259 0.8913054 0.9450539 1.0398353 1.0811716 1.0979174 1.1549639 1.1833370 1.2471675 1.2933034 1.3724416 1.3914139 1.4405236 1.5014224 1.5411116 1.5726248 1.6297074 1.6442580 1.6664493 1.7456202 1.8149937 1.8519028 1.9013057 1.9067474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1054.501 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 641.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.08000 0.33333 22 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521714 -3.5521611 -3.5444421 -3.5444303 -3.5426476 -3.5409010 -2.9731704 -2.9728219 -2.1773674 -2.1772475 -2.1767286 -2.1767045 -2.1758692 -2.1758606 -2.1758035 -2.1757923 -2.1747706 -2.1747345 -0.4844959 -0.4116650 0.0350403 0.0831710 0.1293038 0.1345560 0.1754830 0.2303967 0.2401969 0.2877636 0.2978765 0.3449996 0.3463507 0.3572518 0.3859067 0.4040396 0.5166244 0.5355779 0.6962860 0.7323565 0.7781722 0.8380774 0.8736395 0.9176709 0.9618937 1.0109362 1.0599024 1.0813020 1.1600945 1.1974720 1.2631623 1.3287195 1.3532929 1.3926637 1.4171842 1.4840216 1.5627259 1.5973906 1.6078391 1.6268972 1.6788180 1.7301979 1.8087973 1.8328291 1.8969217 1.9251646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 989.089 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08000 0.40000 23 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521719 -3.5521616 -3.5444417 -3.5444299 -3.5426475 -3.5409017 -2.9731696 -2.9728227 -2.1773719 -2.1772443 -2.1767299 -2.1766870 -2.1758737 -2.1758669 -2.1758147 -2.1758030 -2.1747625 -2.1747320 -0.4823034 -0.4152889 0.0455330 0.0781426 0.1287317 0.1337141 0.1754728 0.2322110 0.2417068 0.2911223 0.3031773 0.3411117 0.3450546 0.3586867 0.3718192 0.4053669 0.5087771 0.5273348 0.7096103 0.7311026 0.7769799 0.8360966 0.8846033 0.9457414 0.9821526 0.9878800 1.0341142 1.0607755 1.1679349 1.2113563 1.2683461 1.3352776 1.3702309 1.3924837 1.4130554 1.4752040 1.5407946 1.5632996 1.6179204 1.6446753 1.7114469 1.7265171 1.7987857 1.8110248 1.8623575 1.9433489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.08000 0.46667 24 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521719 -3.5521616 -3.5444412 -3.5444294 -3.5426470 -3.5409018 -2.9731691 -2.9728231 -2.1773742 -2.1772422 -2.1767289 -2.1766837 -2.1758757 -2.1758682 -2.1758032 -2.1757926 -2.1747577 -2.1747325 -0.4810085 -0.4173568 0.0534552 0.0732610 0.1284507 0.1332640 0.1754679 0.2331789 0.2425215 0.2923302 0.3114394 0.3312665 0.3450428 0.3594947 0.3667166 0.4062036 0.5044329 0.5228140 0.7187036 0.7285575 0.7763649 0.8350292 0.8924287 0.9696953 0.9736264 1.0071388 1.0083815 1.0380853 1.1737161 1.2227611 1.2640293 1.3239740 1.3920462 1.4007111 1.4329495 1.4717638 1.5098141 1.5191069 1.6326785 1.6757456 1.7239087 1.7392713 1.7673453 1.8044968 1.8456129 1.9550026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.12000 0.00000 25 MATRIX SIZE 601 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5520258 -3.5519996 -3.5446047 -3.5445813 -3.5426127 -3.5409310 -2.9731642 -2.9728224 -2.1773189 -2.1772247 -2.1767279 -2.1766911 -2.1758892 -2.1758777 -2.1757913 -2.1757611 -2.1747627 -2.1747316 -0.4891359 -0.3947236 0.0042492 0.0955850 0.1273206 0.1403451 0.1788023 0.2057373 0.2302748 0.2756014 0.2942876 0.3339196 0.3420300 0.3452405 0.4056591 0.4819072 0.5125091 0.5780572 0.6593971 0.7213813 0.8077795 0.8191313 0.8419720 0.8741821 0.9336489 1.0645553 1.1002524 1.1172883 1.1445204 1.1827192 1.1860678 1.2240949 1.3988630 1.4502883 1.4845802 1.4859721 1.5108589 1.5795620 1.6550618 1.6684881 1.6876668 1.7403747 1.8037234 1.8822959 1.9112240 1.9945824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 641.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.12000 0.06667 26 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520255 -3.5520007 -3.5446052 -3.5445812 -3.5426126 -3.5409322 -2.9731640 -2.9728226 -2.1773364 -2.1772308 -2.1767285 -2.1767058 -2.1758938 -2.1758933 -2.1758029 -2.1757771 -2.1747738 -2.1747441 -0.4887148 -0.3955570 0.0059067 0.0951719 0.1271098 0.1400826 0.1787860 0.2064424 0.2307122 0.2759393 0.2944648 0.3340580 0.3420265 0.3454749 0.4059615 0.4719705 0.5175132 0.5755424 0.6588422 0.7237134 0.8082387 0.8215633 0.8459016 0.8734686 0.9341105 1.0655782 1.0979196 1.1199950 1.1407269 1.1503003 1.2187777 1.2287124 1.4016483 1.4456622 1.4776335 1.4879129 1.5228090 1.5602485 1.6312199 1.6770058 1.7311700 1.7394925 1.8024024 1.8676107 1.9103405 1.9686892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.12000 0.13333 27 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520255 -3.5519998 -3.5446051 -3.5445810 -3.5426126 -3.5409336 -2.9731634 -2.9728232 -2.1773348 -2.1772265 -2.1767268 -2.1766943 -2.1758934 -2.1758627 -2.1757982 -2.1757722 -2.1747878 -2.1747517 -0.4874889 -0.3979366 0.0107050 0.0939001 0.1265669 0.1393788 0.1787439 0.2084113 0.2319333 0.2769635 0.2950483 0.3344471 0.3420267 0.3461572 0.4068900 0.4524723 0.5219176 0.5686241 0.6603105 0.7285722 0.8083809 0.8290276 0.8571054 0.8715263 0.9363924 1.0680128 1.0854866 1.1160471 1.1308936 1.1376690 1.2385966 1.2518471 1.4052783 1.4368039 1.4685645 1.4957992 1.5125961 1.5640230 1.5955117 1.7059359 1.7345342 1.7861848 1.7945514 1.8470701 1.9044680 1.9218630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.12000 0.20000 28 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520254 -3.5519998 -3.5446057 -3.5445811 -3.5426107 -3.5409335 -2.9731625 -2.9728240 -2.1773371 -2.1772350 -2.1767254 -2.1767043 -2.1758915 -2.1758559 -2.1758058 -2.1757786 -2.1747816 -2.1747298 -0.4855765 -0.4015207 0.0181405 0.0916742 0.1259322 0.1383609 0.1786849 0.2112369 0.2336850 0.2786843 0.2961899 0.3349614 0.3420199 0.3471786 0.4084033 0.4306570 0.5194304 0.5587757 0.6677607 0.7330548 0.8076598 0.8390728 0.8688541 0.8741526 0.9426672 1.0577248 1.0689799 1.1045157 1.1198019 1.1520298 1.2532595 1.2801916 1.3945243 1.4366982 1.4535328 1.5007074 1.5060958 1.5733266 1.5948003 1.7102552 1.7155131 1.7768813 1.8412141 1.8441786 1.8856877 1.8928179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.453 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.12000 0.26667 29 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520261 -3.5519999 -3.5446055 -3.5445804 -3.5426103 -3.5409338 -2.9731614 -2.9728250 -2.1773561 -2.1772380 -2.1767360 -2.1767044 -2.1758858 -2.1758588 -2.1758029 -2.1757731 -2.1747717 -2.1747287 -0.4831944 -0.4057825 0.0274363 0.0883924 0.1254234 0.1372286 0.1786315 0.2143735 0.2356404 0.2809414 0.2982141 0.3352951 0.3420155 0.3483922 0.4090441 0.4104136 0.5116504 0.5477987 0.6807101 0.7361458 0.8066898 0.8473982 0.8663954 0.8953886 0.9546355 1.0262136 1.0619417 1.0960136 1.1155911 1.1687826 1.2649700 1.3091491 1.3702644 1.4330016 1.4424990 1.5151993 1.5152869 1.5698127 1.6251471 1.6779867 1.6898908 1.7566301 1.8362822 1.8478747 1.8964179 1.9005401 1.9953377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 943.038 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12000 0.33333 30 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520258 -3.5520000 -3.5446057 -3.5445805 -3.5426112 -3.5409339 -2.9731605 -2.9728260 -2.1773560 -2.1772305 -2.1767336 -2.1767088 -2.1758725 -2.1758363 -2.1758118 -2.1757825 -2.1747655 -2.1747329 -0.4806838 -0.4100532 0.0376229 0.0840163 0.1251526 0.1361821 0.1785826 0.2172609 0.2374488 0.2833234 0.3017433 0.3347754 0.3420056 0.3495784 0.3895792 0.4126866 0.5023049 0.5374497 0.6958984 0.7378072 0.8061932 0.8502437 0.8664945 0.9193343 0.9698651 1.0000209 1.0446481 1.0860822 1.1209796 1.1837204 1.2664114 1.3430752 1.3435221 1.4267737 1.4463117 1.5187114 1.5395574 1.5870191 1.6174782 1.6398265 1.6805700 1.7399629 1.8053244 1.8327148 1.8877052 1.9413621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 648.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.12000 0.40000 31 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520262 -3.5520014 -3.5446056 -3.5445804 -3.5426114 -3.5409348 -2.9731597 -2.9728267 -2.1773623 -2.1772459 -2.1767325 -2.1767182 -2.1758754 -2.1758618 -2.1758190 -2.1757974 -2.1747682 -2.1747388 -0.4785188 -0.4135690 0.0475236 0.0787099 0.1250789 0.1353839 0.1785488 0.2194362 0.2388263 0.2851973 0.3073770 0.3321300 0.3419872 0.3505229 0.3746959 0.4147609 0.4944619 0.5293362 0.7096775 0.7381109 0.8066408 0.8478490 0.8697042 0.9448108 0.9671155 1.0009482 1.0219054 1.0732423 1.1300304 1.1969604 1.2563068 1.3195437 1.3841827 1.4390429 1.4477978 1.5190629 1.5500371 1.5838326 1.5976277 1.6166727 1.7014202 1.7342456 1.7611946 1.8203854 1.8726617 1.9776703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 637.605 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.221 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.12000 0.46667 32 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520257 -3.5520017 -3.5446059 -3.5445800 -3.5426113 -3.5409353 -2.9731593 -2.9728271 -2.1773520 -2.1772189 -2.1767430 -2.1767354 -2.1758784 -2.1758711 -2.1758263 -2.1758066 -2.1747700 -2.1747243 -0.4772395 -0.4155787 0.0551172 0.0736607 0.1250912 0.1349549 0.1785244 0.2205943 0.2395674 0.2861671 0.3144031 0.3267011 0.3419812 0.3510470 0.3669307 0.4160417 0.4900681 0.5248490 0.7184241 0.7374484 0.8075661 0.8449294 0.8726371 0.9558732 0.9709075 0.9968751 1.0172891 1.0599351 1.1367301 1.2081894 1.2433848 1.3054978 1.4232596 1.4481861 1.4578806 1.5190035 1.5239559 1.5435856 1.6064069 1.6469992 1.6979383 1.7242018 1.7580309 1.7913442 1.8739064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1613.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 684.444 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.713 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.00000 33 MATRIX SIZE 609 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5518243 -3.5517815 -3.5448305 -3.5447885 -3.5425628 -3.5409782 -2.9731505 -2.9728284 -2.1773249 -2.1772229 -2.1767359 -2.1767260 -2.1759043 -2.1758824 -2.1758371 -2.1758008 -2.1747623 -2.1747359 -0.4837558 -0.3934382 0.0107922 0.0978612 0.1197023 0.1422688 0.1832170 0.1874913 0.2273463 0.2769770 0.2930297 0.3252620 0.3377886 0.3382684 0.4129909 0.4794102 0.4873775 0.5778023 0.6734529 0.7144472 0.8084708 0.8547465 0.8551133 0.8994883 0.9409316 1.0298077 1.0970904 1.1086425 1.1114542 1.1638128 1.1692420 1.2618845 1.3894330 1.4764134 1.4851287 1.5098969 1.5104650 1.5561347 1.6725314 1.6904949 1.6963060 1.7802123 1.8196563 1.9342156 1.9580195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.06667 34 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518234 -3.5517810 -3.5448302 -3.5447883 -3.5425625 -3.5409789 -2.9731503 -2.9728286 -2.1773118 -2.1772221 -2.1767346 -2.1767038 -2.1759010 -2.1758896 -2.1758160 -2.1757789 -2.1747715 -2.1747391 -0.4833438 -0.3942240 0.0122782 0.0973183 0.1196463 0.1420326 0.1831936 0.1883251 0.2277380 0.2769876 0.2934429 0.3253221 0.3377880 0.3384332 0.4134310 0.4650784 0.4982602 0.5755295 0.6689872 0.7195154 0.8103792 0.8554463 0.8580268 0.8994155 0.9411738 1.0315528 1.0967159 1.1049812 1.1130717 1.1281054 1.2069406 1.2651473 1.3938985 1.4668442 1.4779330 1.5098052 1.5250883 1.5389159 1.6571443 1.6924150 1.7399061 1.7770345 1.8178020 1.9152322 1.9483477 1.9856236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.13333 35 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518235 -3.5517803 -3.5448302 -3.5447884 -3.5425627 -3.5409799 -2.9731498 -2.9728292 -2.1773058 -2.1772157 -2.1767342 -2.1767140 -2.1759016 -2.1758623 -2.1758302 -2.1757945 -2.1747827 -2.1747441 -0.4821445 -0.3964717 0.0165745 0.0956449 0.1195734 0.1413834 0.1831237 0.1906464 0.2288221 0.2770352 0.2947003 0.3254826 0.3377843 0.3388860 0.4147166 0.4460301 0.5062156 0.5692032 0.6633215 0.7283982 0.8145045 0.8569976 0.8673790 0.8991357 0.9427496 1.0364114 1.0794252 1.0951635 1.1058855 1.1225890 1.2460700 1.2731408 1.4036637 1.4536321 1.4609383 1.5093644 1.5094542 1.5526376 1.6329797 1.7282872 1.7667673 1.7929498 1.8093761 1.8804649 1.9175630 1.9423893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1535.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.20000 36 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518232 -3.5517801 -3.5448299 -3.5447877 -3.5425602 -3.5409804 -2.9731489 -2.9728300 -2.1773038 -2.1772159 -2.1767316 -2.1766980 -2.1758920 -2.1758609 -2.1758043 -2.1757711 -2.1747584 -2.1747254 -0.4802731 -0.3998650 0.0232244 0.0927900 0.1197368 0.1404486 0.1830370 0.1939828 0.2303812 0.2771659 0.2968882 0.3256908 0.3377738 0.3395735 0.4168029 0.4267199 0.5062018 0.5600767 0.6646904 0.7356111 0.8173368 0.8601307 0.8815856 0.8983477 0.9476919 1.0423306 1.0470809 1.0829767 1.0993191 1.1388621 1.2783303 1.2847255 1.3993230 1.4429440 1.4565167 1.4920196 1.5088947 1.5835577 1.6188293 1.7420543 1.7495129 1.7886063 1.8486202 1.8620910 1.8730231 1.9112431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 895.507 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.052 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16000 0.26667 37 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518233 -3.5517801 -3.5448301 -3.5447880 -3.5425604 -3.5409803 -2.9731480 -2.9728309 -2.1773032 -2.1772164 -2.1767387 -2.1767121 -2.1758933 -2.1758624 -2.1758100 -2.1757762 -2.1747583 -2.1747232 -0.4779420 -0.4039116 0.0315335 0.0887905 0.1202554 0.1394063 0.1829404 0.1977050 0.2321072 0.2773854 0.3001043 0.3257740 0.3377599 0.3403667 0.4082831 0.4195195 0.4994695 0.5497390 0.6743745 0.7403917 0.8173387 0.8620752 0.8973231 0.8991936 0.9562715 1.0195314 1.0411096 1.0780381 1.0943880 1.1564535 1.2768608 1.3192787 1.3710558 1.4393765 1.4778751 1.4961019 1.5084094 1.6114339 1.6119168 1.7111999 1.7224473 1.7624506 1.8211289 1.8664395 1.9012927 1.9071088 1.9902303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.33333 38 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518233 -3.5517802 -3.5448303 -3.5447880 -3.5425612 -3.5409805 -2.9731470 -2.9728318 -2.1773021 -2.1772124 -2.1767383 -2.1767155 -2.1758970 -2.1758395 -2.1758185 -2.1757846 -2.1747520 -2.1747270 -0.4754834 -0.4079797 0.0406624 0.0837822 0.1210320 0.1384379 0.1828615 0.2011688 0.2337057 0.2776776 0.3044624 0.3254247 0.3377438 0.3411380 0.3918316 0.4225358 0.4900001 0.5398330 0.6892498 0.7431791 0.8159030 0.8585235 0.8979896 0.9188922 0.9603348 1.0074520 1.0266977 1.0866701 1.0897492 1.1716660 1.2615213 1.3384197 1.3570110 1.4504864 1.5034872 1.5123332 1.5157873 1.6091176 1.6162028 1.6747294 1.6898667 1.7401318 1.7708004 1.8604346 1.8976372 1.9613510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.40000 39 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518242 -3.5517802 -3.5448302 -3.5447880 -3.5425613 -3.5409805 -2.9731463 -2.9728325 -2.1773069 -2.1772136 -2.1767423 -2.1767177 -2.1758795 -2.1758394 -2.1758241 -2.1757919 -2.1747563 -2.1747283 -0.4733616 -0.4113387 0.0496436 0.0780397 0.1218149 0.1377018 0.1828074 0.2038141 0.2349213 0.2779745 0.3098618 0.3240815 0.3377288 0.3417479 0.3788782 0.4252619 0.4816263 0.5319548 0.7047838 0.7442914 0.8148347 0.8498197 0.9008932 0.9395802 0.9525394 1.0070962 1.0155606 1.0849378 1.0994086 1.1835976 1.2402520 1.3106162 1.3993486 1.4719976 1.5058553 1.5388657 1.5416460 1.5785296 1.6132469 1.6303267 1.6843766 1.7232631 1.7372131 1.8363060 1.9011019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16000 0.46667 40 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518242 -3.5517801 -3.5448304 -3.5447870 -3.5425610 -3.5409808 -2.9731459 -2.9728328 -2.1773042 -2.1772038 -2.1767342 -2.1767183 -2.1758510 -2.1758306 -2.1758299 -2.1757984 -2.1747529 -2.1747199 -0.4721069 -0.4132629 0.0567938 0.0726771 0.1223073 0.1373057 0.1827801 0.2052375 0.2355788 0.2781658 0.3155922 0.3210892 0.3377203 0.3420880 0.3714919 0.4269305 0.4768466 0.5275442 0.7155091 0.7441243 0.8149052 0.8418622 0.9037860 0.9449186 0.9594215 0.9874505 1.0264707 1.0807377 1.1084647 1.1928531 1.2228137 1.2940560 1.4430453 1.4851250 1.5057487 1.5402422 1.5568982 1.5629180 1.5972264 1.6268948 1.6699777 1.6846425 1.7581664 1.8094817 1.9058492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.163 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.00000 41 MATRIX SIZE 605 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5515688 -3.5515050 -3.5451124 -3.5450496 -3.5424998 -3.5410365 -2.9731337 -2.9728363 -2.1773069 -2.1772086 -2.1767398 -2.1767333 -2.1759158 -2.1758698 -2.1758520 -2.1757767 -2.1747582 -2.1747064 -0.4770491 -0.3921279 0.0188939 0.0992748 0.1107633 0.1447793 0.1685980 0.1887580 0.2236245 0.2785676 0.2901376 0.3188410 0.3303567 0.3324267 0.4217346 0.4645439 0.4725921 0.5770198 0.6864015 0.7094074 0.8077382 0.8707142 0.9017721 0.9159430 0.9535418 0.9966699 1.0736030 1.0908200 1.1149900 1.1421698 1.1528608 1.3009814 1.3584713 1.4714207 1.4917819 1.5180025 1.5539317 1.5584581 1.6922320 1.7018766 1.7313714 1.8228166 1.8344433 1.9793992 1.9949343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 657.916 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.06667 42 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515689 -3.5515057 -3.5451124 -3.5450497 -3.5425000 -3.5410378 -2.9731335 -2.9728365 -2.1773066 -2.1772098 -2.1767559 -2.1767348 -2.1759157 -2.1758916 -2.1758513 -2.1757956 -2.1747680 -2.1747250 -0.4766504 -0.3928530 0.0201121 0.0983364 0.1111620 0.1445618 0.1695472 0.1887187 0.2239578 0.2779757 0.2910198 0.3188466 0.3304576 0.3324214 0.4222725 0.4514830 0.4837528 0.5750229 0.6761700 0.7187253 0.8095224 0.8728762 0.9001175 0.9189019 0.9522316 0.9994253 1.0700459 1.0946262 1.1055394 1.1161135 1.1897201 1.3022604 1.3637648 1.4614552 1.5030759 1.5039981 1.5469338 1.5570442 1.6894773 1.7109880 1.7572641 1.8164610 1.8328257 1.9572081 1.9597166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.13333 43 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515685 -3.5515042 -3.5451120 -3.5450491 -3.5424983 -3.5410375 -2.9731330 -2.9728370 -2.1772916 -2.1772044 -2.1767477 -2.1767258 -2.1758956 -2.1758635 -2.1758345 -2.1757860 -2.1747530 -2.1747267 -0.4754891 -0.3949289 0.0236317 0.0956828 0.1123277 0.1439785 0.1721810 0.1886300 0.2248976 0.2765757 0.2933318 0.3188844 0.3307567 0.3324075 0.4238677 0.4349686 0.4936657 0.5694355 0.6631338 0.7307776 0.8131641 0.8790500 0.8986756 0.9245246 0.9487846 1.0074317 1.0603483 1.0721368 1.1015564 1.1156605 1.2322114 1.3037922 1.3782636 1.4518312 1.4704595 1.5041280 1.5460045 1.5605487 1.6775969 1.7490359 1.8006257 1.8033910 1.8224427 1.9058811 1.9159142 1.9687682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 749.594 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.20000 44 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515684 -3.5515044 -3.5451121 -3.5450492 -3.5424976 -3.5410389 -2.9731322 -2.9728377 -2.1772906 -2.1772042 -2.1767473 -2.1767280 -2.1759031 -2.1758639 -2.1758343 -2.1757848 -2.1747572 -2.1747283 -0.4736776 -0.3980724 0.0290678 0.0916699 0.1141326 0.1431315 0.1759401 0.1885055 0.2262314 0.2749167 0.2965483 0.3188864 0.3311899 0.3323846 0.4192127 0.4264159 0.4963459 0.5612309 0.6579637 0.7392277 0.8147068 0.8884738 0.8992700 0.9280688 0.9467442 1.0190627 1.0455168 1.0475854 1.0997562 1.1286619 1.2720725 1.3014159 1.3941874 1.4376232 1.4516576 1.4887578 1.5625412 1.5700756 1.6699290 1.7692710 1.7811464 1.7991568 1.8353170 1.8725737 1.8871239 1.9384938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.052 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.26667 45 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515688 -3.5515041 -3.5451116 -3.5450492 -3.5424977 -3.5410385 -2.9731313 -2.9728386 -2.1772697 -2.1772105 -2.1767508 -2.1767204 -2.1758993 -2.1758607 -2.1758175 -2.1757764 -2.1747613 -2.1747115 -0.4714198 -0.4018347 0.0358668 0.0866696 0.1163631 0.1421936 0.1801361 0.1883807 0.2277120 0.2733195 0.3003972 0.3188080 0.3316966 0.3323646 0.4051342 0.4297127 0.4912316 0.5517574 0.6633623 0.7444345 0.8116426 0.8958702 0.9002825 0.9279880 0.9514098 1.0211892 1.0301564 1.0459279 1.0953244 1.1461171 1.2763777 1.3227278 1.3755385 1.4445268 1.4629985 1.4862447 1.5636727 1.5945728 1.6644515 1.7364469 1.7588658 1.7682242 1.7883285 1.8993566 1.9171669 1.9230707 1.9898518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.33333 46 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515691 -3.5515039 -3.5451117 -3.5450490 -3.5424972 -3.5410388 -2.9731304 -2.9728394 -2.1772738 -2.1772052 -2.1767418 -2.1767197 -2.1758890 -2.1758321 -2.1758217 -2.1757821 -2.1747481 -2.1747031 -0.4690374 -0.4056331 0.0433994 0.0809826 0.1186728 0.1413173 0.1840649 0.1882752 0.2290787 0.2719756 0.3046307 0.3185038 0.3321874 0.3323424 0.3934449 0.4333466 0.4816634 0.5424907 0.6771561 0.7472175 0.8042578 0.8837867 0.9137135 0.9317674 0.9562690 1.0059298 1.0278706 1.0630799 1.0928244 1.1615626 1.2519106 1.3393544 1.3644514 1.4760944 1.4817308 1.5017533 1.5642038 1.6026775 1.6603668 1.6984566 1.7182900 1.7366742 1.7416488 1.8908193 1.9232818 1.9815444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.40000 47 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515689 -3.5515040 -3.5451118 -3.5450491 -3.5424984 -3.5410387 -2.9731298 -2.9728400 -2.1772768 -2.1771992 -2.1767429 -2.1767208 -2.1758783 -2.1758352 -2.1758311 -2.1757904 -2.1747469 -2.1747201 -0.4669796 -0.4087815 0.0510188 0.0748638 0.1206167 0.1406483 0.1870964 0.1882014 0.2301118 0.2710111 0.3088265 0.3177859 0.3323344 0.3325695 0.3848757 0.4366179 0.4722824 0.5349806 0.6947719 0.7476877 0.7941749 0.8706634 0.9279099 0.9380035 0.9559479 0.9887237 1.0345778 1.0817486 1.0941102 1.1726076 1.2244958 1.3079457 1.4097096 1.5006530 1.5115733 1.5306488 1.5637865 1.5783908 1.6574940 1.6699322 1.6727242 1.6898982 1.7404935 1.8647837 1.9325410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 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 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3510.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1620.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 638.318 Mflops Seclr4(Backtransform (CPU)) : 0.030 185.863 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.46667 48 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515689 -3.5515036 -3.5451119 -3.5450484 -3.5424991 -3.5410387 -2.9731294 -2.9728404 -2.1772695 -2.1771533 -2.1767415 -2.1767089 -2.1758606 -2.1758444 -2.1758124 -2.1758013 -2.1747469 -2.1747112 -0.4657618 -0.4105904 0.0576404 0.0690820 0.1217379 0.1402886 0.1881663 0.1887458 0.2306687 0.2705113 0.3121507 0.3165907 0.3323457 0.3327785 0.3802582 0.4386212 0.4666627 0.5307182 0.7094734 0.7457573 0.7857817 0.8630140 0.9403049 0.9442013 0.9520622 0.9745886 1.0407815 1.0942706 1.0980156 1.1791702 1.2043306 1.2890114 1.4562653 1.5032590 1.5366188 1.5433037 1.5600561 1.5779909 1.6237855 1.6539900 1.6552846 1.6582936 1.7542761 1.8434321 1.9366421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1882.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 669.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.24000 0.00000 49 MATRIX SIZE 609 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5512639 -3.5511776 -3.5454457 -3.5453611 -3.5424253 -3.5411068 -2.9731141 -2.9728462 -2.1772559 -2.1772093 -2.1767721 -2.1767550 -2.1759395 -2.1758827 -2.1758663 -2.1757827 -2.1747575 -2.1746993 -0.4691837 -0.3910482 0.0281757 0.0976845 0.1012294 0.1478630 0.1526213 0.1953200 0.2191634 0.2802400 0.2862795 0.3139185 0.3216913 0.3260467 0.4318243 0.4446252 0.4619404 0.5753248 0.6987075 0.7080485 0.8088298 0.8895806 0.9227230 0.9514633 0.9640657 0.9666512 1.0404625 1.0829747 1.1205913 1.1344281 1.1400088 1.3210049 1.3309126 1.4654066 1.4805017 1.5487356 1.5752731 1.5985599 1.7114230 1.7246923 1.7701800 1.8452367 1.8635446 1.9872414 1.9982785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 679.173 Mflops Seclr4(Backtransform (CPU)) : 0.030 196.636 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.24000 0.06667 50 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512640 -3.5511782 -3.5454457 -3.5453612 -3.5424253 -3.5411079 -2.9731139 -2.9728464 -2.1772564 -2.1772086 -2.1767726 -2.1767552 -2.1759327 -2.1758959 -2.1758660 -2.1758004 -2.1747657 -2.1747156 -0.4688033 -0.3916981 0.0289679 0.0954844 0.1031372 0.1476713 0.1536259 0.1952741 0.2194451 0.2785256 0.2881087 0.3139009 0.3217540 0.3260375 0.4324429 0.4356643 0.4705021 0.5736541 0.6819742 0.7221686 0.8105324 0.8894525 0.9218246 0.9537187 0.9612968 0.9714738 1.0369773 1.0840801 1.0981379 1.1318825 1.1715144 1.3265391 1.3287197 1.4636737 1.4871554 1.5267702 1.5647085 1.6075326 1.7260513 1.7296686 1.7819623 1.8358104 1.8612701 1.9445710 1.9739276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 727.312 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.24000 0.13333 51 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512654 -3.5511765 -3.5454454 -3.5453607 -3.5424242 -3.5411078 -2.9731134 -2.9728468 -2.1772536 -2.1772143 -2.1767696 -2.1767394 -2.1759110 -2.1758608 -2.1758574 -2.1758020 -2.1747543 -2.1746988 -0.4676953 -0.3935627 0.0312640 0.0914554 0.1064188 0.1471584 0.1563832 0.1951658 0.2202308 0.2755006 0.2914819 0.3138627 0.3219348 0.3260107 0.4224277 0.4342659 0.4817215 0.5689267 0.6632863 0.7350274 0.8135059 0.8897707 0.9225901 0.9462760 0.9644151 0.9848968 1.0273816 1.0676505 1.1014084 1.1259523 1.2135325 1.3214046 1.3422219 1.4675657 1.4847804 1.4921599 1.5532237 1.6169095 1.7257715 1.7681991 1.8115506 1.8127544 1.8488693 1.8916274 1.9431987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 641.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.24000 0.20000 52 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512649 -3.5511769 -3.5454452 -3.5453606 -3.5424231 -3.5411090 -2.9731128 -2.9728474 -2.1772514 -2.1772072 -2.1767659 -2.1767352 -2.1759151 -2.1758622 -2.1758513 -2.1757862 -2.1747641 -2.1747122 -0.4659666 -0.3963953 0.0348407 0.0865263 0.1103655 0.1464083 0.1602738 0.1950153 0.2213416 0.2724057 0.2951023 0.3137761 0.3222033 0.3259733 0.4105804 0.4371717 0.4877764 0.5618489 0.6516475 0.7430638 0.8130389 0.8917418 0.9251663 0.9312568 0.9732953 1.0041989 1.0141592 1.0545875 1.1122987 1.1224430 1.2537532 1.3103981 1.3654320 1.4391428 1.4805175 1.4854168 1.5616584 1.6213178 1.7222645 1.7806846 1.7942956 1.8079063 1.8302222 1.8899832 1.9163580 1.9752425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.413 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.24000 0.26667 53 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512645 -3.5511768 -3.5454461 -3.5453606 -3.5424232 -3.5411090 -2.9731120 -2.9728482 -2.1772631 -2.1772118 -2.1767592 -2.1767312 -2.1759025 -2.1758562 -2.1758540 -2.1757912 -2.1747635 -2.1747200 -0.4638122 -0.3998017 0.0394044 0.0809728 0.1147019 0.1455728 0.1645849 0.1948644 0.2225644 0.2695347 0.2985799 0.3136447 0.3225137 0.3259293 0.4013807 0.4409125 0.4858190 0.5534746 0.6512444 0.7474994 0.8061935 0.8960332 0.9043323 0.9409113 0.9830552 0.9969380 1.0295692 1.0515326 1.1060697 1.1374617 1.2652751 1.3214218 1.3799266 1.4090972 1.4778537 1.5045818 1.5776371 1.6216374 1.7161503 1.7478446 1.7621892 1.7637940 1.8165804 1.9252325 1.9417081 1.9508040 1.9905452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1924.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 688.484 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.488 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.24000 0.33333 54 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512638 -3.5511764 -3.5454455 -3.5453603 -3.5424226 -3.5411083 -2.9731112 -2.9728489 -2.1772573 -2.1771916 -2.1767481 -2.1767231 -2.1758942 -2.1758384 -2.1758154 -2.1757722 -2.1747453 -2.1746977 -0.4615374 -0.4032573 0.0446621 0.0750390 0.1188997 0.1447999 0.1686250 0.1947432 0.2236906 0.2671008 0.3015711 0.3134843 0.3228161 0.3259251 0.3954181 0.4450198 0.4772807 0.5450871 0.6619722 0.7489018 0.7934040 0.8845969 0.9026486 0.9518842 0.9805370 0.9925411 1.0554762 1.0563946 1.0995766 1.1531058 1.2416836 1.3449661 1.3631162 1.4367367 1.4825099 1.5321572 1.5837435 1.6158318 1.7031908 1.7102944 1.7271288 1.7286318 1.7836902 1.9236565 1.9517069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1628.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 973.373 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.24000 0.40000 55 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512645 -3.5511760 -3.5454455 -3.5453603 -3.5424237 -3.5411088 -2.9731106 -2.9728495 -2.1772539 -2.1771587 -2.1767455 -2.1767125 -2.1758886 -2.1758505 -2.1758169 -2.1757872 -2.1747402 -2.1747098 -0.4595712 -0.4061364 0.0503573 0.0689237 0.1222594 0.1442031 0.1717618 0.1946590 0.2245356 0.2653065 0.3037078 0.3133377 0.3230469 0.3259388 0.3926108 0.4487173 0.4669989 0.5381297 0.6800515 0.7454380 0.7787734 0.8709713 0.9108775 0.9596047 0.9653058 0.9999272 1.0634905 1.0795637 1.1003667 1.1643701 1.2125043 1.3105807 1.4106009 1.4739091 1.4959643 1.5477247 1.5798890 1.5979469 1.6702670 1.6818754 1.7063280 1.7168048 1.7605278 1.8980860 1.9601622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3475.464 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1604.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 631.903 Mflops Seclr4(Backtransform (CPU)) : 0.020 276.924 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.24000 0.46667 56 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5512640 -3.5511759 -3.5454457 -3.5453597 -3.5424246 -3.5411080 -2.9731102 -2.9728498 -2.1772472 -2.1771444 -2.1767480 -2.1767065 -2.1758679 -2.1758578 -2.1758084 -2.1757944 -2.1747380 -2.1747070 -0.4584066 -0.4077967 0.0562041 0.0628786 0.1241407 0.1438837 0.1734804 0.1946137 0.2249898 0.2643504 0.3047855 0.3132628 0.3231711 0.3259666 0.3919112 0.4509913 0.4601351 0.5341096 0.6993680 0.7341810 0.7705993 0.8643377 0.9182097 0.9543603 0.9633745 1.0038601 1.0659602 1.0953619 1.1093487 1.1701534 1.1897302 1.2894461 1.4588044 1.5016198 1.5093225 1.5242507 1.5696426 1.5967012 1.6507522 1.6714350 1.6778934 1.7133313 1.7613463 1.8790388 1.9631675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 694.609 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.907 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.28000 0.00000 57 MATRIX SIZE 612 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5509161 -3.5508045 -3.5458254 -3.5457181 -3.5423403 -3.5411878 -2.9730923 -2.9728581 -2.1772355 -2.1772108 -2.1767977 -2.1767603 -2.1759590 -2.1758852 -2.1758790 -2.1757868 -2.1747577 -2.1746993 -0.4603750 -0.3904978 0.0378317 0.0904479 0.0923096 0.1432322 0.1515184 0.2028229 0.2140617 0.2818460 0.2823382 0.3094060 0.3124167 0.3188396 0.4279531 0.4432018 0.4488330 0.5723007 0.7104700 0.7106755 0.8117924 0.9109503 0.9249075 0.9408271 0.9644479 0.9925781 1.0099844 1.0841948 1.1020223 1.1313791 1.1705382 1.2815369 1.3432194 1.4409032 1.5117599 1.5781696 1.5963530 1.6351413 1.7276122 1.7628540 1.8051189 1.8485953 1.8870183 1.9457391 1.9705694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 679.173 Mflops Seclr4(Backtransform (CPU)) : 0.030 199.757 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.28000 0.06667 58 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509150 -3.5508040 -3.5458257 -3.5457178 -3.5423395 -3.5411881 -2.9730922 -2.9728582 -2.1772537 -2.1771933 -2.1767909 -2.1767739 -2.1759267 -2.1758782 -2.1758611 -2.1758094 -2.1747429 -2.1747121 -0.4600192 -0.3910591 0.0379117 0.0874331 0.0956576 0.1441734 0.1513576 0.2027660 0.2142998 0.2780416 0.2860322 0.3093824 0.3124536 0.3188169 0.4212530 0.4438787 0.4564668 0.5709895 0.6886513 0.7281789 0.8133713 0.9042525 0.9257152 0.9518647 0.9549100 0.9991352 1.0065898 1.0814437 1.0926302 1.1550928 1.1682667 1.2871869 1.3380588 1.4477091 1.5128189 1.5500330 1.5854943 1.6531002 1.7454241 1.7687863 1.8044195 1.8366965 1.8840064 1.9305467 1.9469221 1.9917868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 657.916 Mflops Seclr4(Backtransform (CPU)) : 0.020 297.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.28000 0.13333 59 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509145 -3.5508039 -3.5458258 -3.5457179 -3.5423394 -3.5411881 -2.9730918 -2.9728586 -2.1772533 -2.1771946 -2.1767781 -2.1767731 -2.1759213 -2.1758726 -2.1758572 -2.1758114 -2.1747437 -2.1747104 -0.4589836 -0.3926735 0.0382606 0.0831541 0.1009042 0.1467194 0.1509094 0.2026215 0.2149430 0.2740130 0.2896526 0.3093113 0.3125598 0.3187767 0.4111931 0.4458585 0.4687317 0.5672179 0.6664488 0.7397556 0.8154362 0.8948426 0.9276310 0.9367820 0.9739386 0.9974127 1.0107630 1.0688780 1.0998487 1.1613917 1.1937631 1.3032572 1.3257173 1.4635717 1.5018951 1.5136622 1.5701759 1.6712072 1.7727772 1.7820086 1.8065800 1.8083633 1.8737484 1.8997283 1.9468866 1.9722537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 672.536 Mflops Seclr4(Backtransform (CPU)) : 0.020 302.331 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.28000 0.20000 60 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509143 -3.5508031 -3.5458257 -3.5457179 -3.5423386 -3.5411893 -2.9730912 -2.9728592 -2.1772454 -2.1771942 -2.1767732 -2.1767670 -2.1759276 -2.1758900 -2.1758660 -2.1758031 -2.1747579 -2.1747326 -0.4573679 -0.3951358 0.0391213 0.0781149 0.1073739 0.1502571 0.1502603 0.2024444 0.2158403 0.2701276 0.2927330 0.3091920 0.3127146 0.3187277 0.4032972 0.4490027 0.4782274 0.5614494 0.6490584 0.7461849 0.8126138 0.8886047 0.9083265 0.9418626 0.9830603 1.0018588 1.0226168 1.0633304 1.1140232 1.1516131 1.2316859 1.3129573 1.3277077 1.4513629 1.4754835 1.5181928 1.5680058 1.6753605 1.7555849 1.7703425 1.8047180 1.8098866 1.8628861 1.9146846 1.9374469 1.9654172 1.9979912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.28000 0.26667 61 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509141 -3.5508026 -3.5458251 -3.5457174 -3.5423382 -3.5411893 -2.9730904 -2.9728598 -2.1772394 -2.1771502 -2.1767635 -2.1767243 -2.1758953 -2.1758719 -2.1758355 -2.1757888 -2.1747481 -2.1747137 -0.4553542 -0.3981127 0.0407156 0.0725517 0.1143983 0.1495355 0.1541102 0.2022888 0.2168146 0.2665539 0.2949862 0.3090770 0.3128954 0.3186988 0.3989628 0.4530330 0.4808675 0.5544302 0.6416775 0.7487049 0.8020266 0.8862188 0.8862880 0.9557471 0.9681308 1.0311433 1.0339954 1.0658185 1.1301517 1.1404285 1.2489367 1.3187908 1.3577458 1.4031069 1.4750661 1.5401658 1.5720753 1.6603969 1.7353815 1.7371166 1.7859442 1.7960479 1.8605140 1.9400740 1.9542274 1.9634672 1.9851039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1764.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 723.791 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.28000 0.33333 62 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509140 -3.5508025 -3.5458251 -3.5457173 -3.5423376 -3.5411886 -2.9730897 -2.9728604 -2.1772405 -2.1771480 -2.1767626 -2.1767247 -2.1758900 -2.1758635 -2.1758022 -2.1757770 -2.1747360 -2.1746861 -0.4532281 -0.4011515 0.0431620 0.0667892 0.1210010 0.1488619 0.1576624 0.2021600 0.2176936 0.2635014 0.2962433 0.3090224 0.3130679 0.3187052 0.3986090 0.4574471 0.4753730 0.5471850 0.6468892 0.7463439 0.7861277 0.8699047 0.8875983 0.9528239 0.9692413 1.0448932 1.0614756 1.0758170 1.1273284 1.1467108 1.2332543 1.3543199 1.3552918 1.3969154 1.4771894 1.5650987 1.5716242 1.6250905 1.7106840 1.7281813 1.7491876 1.7876155 1.8346095 1.9349264 1.9544603 1.9878376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 633.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.28000 0.40000 63 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509132 -3.5508024 -3.5458256 -3.5457177 -3.5423396 -3.5411882 -2.9730892 -2.9728609 -2.1772389 -2.1771478 -2.1767601 -2.1767177 -2.1758909 -2.1758645 -2.1758125 -2.1757945 -2.1747436 -2.1747076 -0.4513896 -0.4036981 0.0464550 0.0611402 0.1261439 0.1483449 0.1603921 0.2020712 0.2183458 0.2612304 0.2966554 0.3090450 0.3131961 0.3187382 0.4015421 0.4614345 0.4652907 0.5410103 0.6626394 0.7339481 0.7739487 0.8600332 0.8915959 0.9391579 0.9786811 1.0544905 1.0892100 1.0919160 1.1168268 1.1585980 1.2071679 1.3176690 1.4014075 1.4341971 1.4860614 1.5443366 1.5820714 1.5952914 1.6883714 1.7279654 1.7303884 1.7808978 1.8040507 1.9187080 1.9548198 1.9765777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 633.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.28000 0.46667 64 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509139 -3.5508025 -3.5458256 -3.5457168 -3.5423400 -3.5411887 -2.9730889 -2.9728612 -2.1772350 -2.1771367 -2.1767607 -2.1767188 -2.1759117 -2.1758756 -2.1758047 -2.1757969 -2.1747418 -2.1747185 -0.4502997 -0.4051730 0.0503632 0.0560127 0.1289664 0.1480644 0.1618790 0.2020291 0.2186983 0.2600167 0.2966747 0.3090859 0.3132689 0.3187729 0.4051233 0.4570770 0.4638887 0.5373630 0.6843914 0.7119361 0.7698556 0.8554753 0.8959112 0.9299291 0.9832128 1.0607756 1.1052215 1.1075429 1.1122965 1.1679319 1.1827728 1.2944907 1.4479234 1.4695616 1.4851679 1.5205776 1.5433312 1.6004910 1.6903406 1.7137256 1.7289810 1.7770476 1.7891733 1.9053150 1.9490678 1.9737428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.32000 0.00000 65 MATRIX SIZE 608 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5505237 -3.5503908 -3.5462455 -3.5461141 -3.5422444 -3.5412773 -2.9730689 -2.9728720 -2.1772559 -2.1772048 -2.1767800 -2.1767705 -2.1759419 -2.1758876 -2.1758593 -2.1757716 -2.1747477 -2.1747114 -0.4508882 -0.3907992 0.0459103 0.0784252 0.0863622 0.1401202 0.1557292 0.2084430 0.2111548 0.2789082 0.2832376 0.3026695 0.3047341 0.3110607 0.4146807 0.4350325 0.4557887 0.5675221 0.7165270 0.7214614 0.8167331 0.9200242 0.9249905 0.9338107 0.9554995 0.9833944 1.0028828 1.0889055 1.1121921 1.1313271 1.2172693 1.2417229 1.3420767 1.4215000 1.5603928 1.6073431 1.6184580 1.6624192 1.7375998 1.8150940 1.8241614 1.8355710 1.8426416 1.9338494 1.9380429 1.9773010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 985.896 Mflops Seclr4(Backtransform (CPU)) : 0.030 199.757 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.32000 0.06667 66 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505241 -3.5503904 -3.5462459 -3.5461153 -3.5422456 -3.5412763 -2.9730688 -2.9728721 -2.1772579 -2.1771997 -2.1768006 -2.1767887 -2.1759380 -2.1758930 -2.1758466 -2.1758046 -2.1747457 -2.1747062 -0.4505656 -0.3912602 0.0448622 0.0765744 0.0895794 0.1409811 0.1555942 0.2085301 0.2111806 0.2764714 0.2852539 0.3026753 0.3046991 0.3110416 0.4096802 0.4420831 0.4564831 0.5665829 0.6973315 0.7347945 0.8178520 0.9061507 0.9270032 0.9413321 0.9509134 0.9807638 1.0154558 1.0809214 1.1149009 1.1464438 1.2153288 1.2474773 1.3364723 1.4288110 1.5600614 1.5735412 1.6081238 1.6902341 1.7540908 1.8070834 1.8212743 1.8282528 1.8363642 1.9294339 1.9342693 1.9795087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 679.173 Mflops Seclr4(Backtransform (CPU)) : 0.010 599.270 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.32000 0.13333 67 MATRIX SIZE 612 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505245 -3.5503901 -3.5462459 -3.5461154 -3.5422455 -3.5412779 -2.9730685 -2.9728725 -2.1772562 -2.1771686 -2.1768032 -2.1767674 -2.1759386 -2.1758943 -2.1758511 -2.1758124 -2.1747455 -2.1747088 -0.4496264 -0.3925899 0.0425198 0.0727527 0.0968024 0.1432953 0.1552119 0.2087886 0.2112710 0.2725365 0.2878964 0.3027261 0.3045895 0.3109967 0.4027473 0.4547958 0.4585339 0.5638275 0.6734400 0.7438237 0.8182661 0.8912047 0.9116883 0.9381991 0.9649966 0.9842374 1.0370544 1.0721420 1.1195163 1.1777137 1.2099174 1.2638255 1.3245627 1.4449712 1.5210562 1.5543548 1.5966017 1.7161062 1.7772590 1.7831259 1.7988503 1.8353559 1.8398073 1.9290966 1.9316243 1.9672982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 651.466 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.32000 0.20000 68 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505235 -3.5503891 -3.5462457 -3.5461153 -3.5422447 -3.5412784 -2.9730679 -2.9728729 -2.1772484 -2.1771476 -2.1767971 -2.1767501 -2.1759302 -2.1758908 -2.1758456 -2.1758115 -2.1747586 -2.1747178 -0.4481615 -0.3946274 0.0402249 0.0679141 0.1058996 0.1464352 0.1546667 0.2091528 0.2114145 0.2684779 0.2897117 0.3028052 0.3044312 0.3109576 0.3987842 0.4617856 0.4668795 0.5595074 0.6516854 0.7477138 0.8126115 0.8804295 0.8854137 0.9522983 0.9547265 1.0115505 1.0572979 1.0704495 1.1265593 1.1993739 1.2133735 1.2886990 1.3142924 1.4600190 1.4676298 1.5454627 1.5975324 1.6956698 1.7596584 1.7712549 1.8058054 1.8518614 1.8528432 1.9181752 1.9466549 1.9543856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 198.919 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.32000 0.26667 69 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505232 -3.5503894 -3.5462456 -3.5461153 -3.5422448 -3.5412788 -2.9730673 -2.9728735 -2.1772489 -2.1771468 -2.1767928 -2.1767523 -2.1759182 -2.1759040 -2.1758434 -2.1757940 -2.1747471 -2.1747221 -0.4463367 -0.3971061 0.0388151 0.0625299 0.1154871 0.1496968 0.1540512 0.2095474 0.2115848 0.2646411 0.2904022 0.3028955 0.3042741 0.3109513 0.3989594 0.4659334 0.4743133 0.5540710 0.6373638 0.7467174 0.7988606 0.8656821 0.8740695 0.9403875 0.9691251 1.0434299 1.0687147 1.0812618 1.1360757 1.1897149 1.2334181 1.3180821 1.3199136 1.4162722 1.4669229 1.5479784 1.5989275 1.6489103 1.7353285 1.7794010 1.7966626 1.8570274 1.8675178 1.8837495 1.9722355 1.9779382 1.9892739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.32000 0.33333 70 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505226 -3.5503894 -3.5462447 -3.5461148 -3.5422438 -3.5412784 -2.9730668 -2.9728740 -2.1772181 -2.1771445 -2.1767710 -2.1767430 -2.1759038 -2.1758883 -2.1758027 -2.1757825 -2.1747329 -2.1746940 -0.4444109 -0.3996542 0.0386277 0.0570907 0.1243418 0.1524879 0.1534811 0.2099080 0.2117571 0.2613328 0.2901195 0.3029849 0.3041891 0.3109885 0.4033774 0.4704758 0.4737721 0.5482507 0.6351050 0.7374171 0.7834930 0.8538649 0.8718400 0.9259631 0.9840404 1.0761664 1.0789795 1.0958807 1.1467824 1.1784839 1.2289098 1.3466199 1.3547265 1.3699477 1.4702979 1.5519232 1.5963329 1.5988221 1.7279918 1.7704174 1.7870235 1.8537596 1.8623001 1.8716173 1.9346773 1.9965382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.32000 0.40000 71 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505225 -3.5503893 -3.5462455 -3.5461148 -3.5422439 -3.5412778 -2.9730663 -2.9728744 -2.1772223 -2.1771433 -2.1767708 -2.1767206 -2.1758952 -2.1758877 -2.1758042 -2.1757842 -2.1747369 -2.1746830 -0.4427460 -0.4018043 0.0396538 0.0520929 0.1312775 0.1530435 0.1543947 0.2101704 0.2118939 0.2588579 0.2893814 0.3030510 0.3041734 0.3110247 0.4110807 0.4659207 0.4745708 0.5431186 0.6456208 0.7167262 0.7754299 0.8473614 0.8729072 0.9133911 0.9940849 1.0927484 1.1063304 1.1077946 1.1566155 1.1682439 1.2110736 1.3285642 1.3875043 1.3945314 1.4742312 1.5369267 1.5506066 1.5988683 1.7260806 1.7548773 1.7931277 1.8479656 1.8483445 1.8701598 1.9083026 1.9653659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.32000 0.46667 72 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505222 -3.5503892 -3.5462457 -3.5461142 -3.5422461 -3.5412781 -2.9730661 -2.9728746 -2.1772156 -2.1771327 -2.1767648 -2.1767213 -2.1759279 -2.1758845 -2.1758009 -2.1757961 -2.1747380 -2.1747225 -0.4417587 -0.4030556 0.0413497 0.0483509 0.1351569 0.1528063 0.1552921 0.2103018 0.2119772 0.2575236 0.2888132 0.3030857 0.3041794 0.3110559 0.4188110 0.4569048 0.4771036 0.5400098 0.6655033 0.6906693 0.7729650 0.8443922 0.8752454 0.9052024 0.9988195 1.1040430 1.1156099 1.1266814 1.1591575 1.1672423 1.1932505 1.3034552 1.4290761 1.4295621 1.4637021 1.5109456 1.5234640 1.5968645 1.7239963 1.7568562 1.7968519 1.8360560 1.8444720 1.8704780 1.8966851 1.9380084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.36000 0.00000 73 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5500972 -3.5499432 -3.5466969 -3.5465461 -3.5421424 -3.5413749 -2.9730445 -2.9728881 -2.1772208 -2.1771505 -2.1767772 -2.1767505 -2.1759142 -2.1758903 -2.1758507 -2.1757692 -2.1747060 -2.1746949 -0.4410417 -0.3922643 0.0488953 0.0655208 0.0872350 0.1394291 0.1604551 0.2024248 0.2201892 0.2762991 0.2842841 0.2925248 0.2999336 0.3031308 0.4048059 0.4221281 0.4693938 0.5606515 0.7242913 0.7311893 0.8239204 0.9048519 0.9245491 0.9401980 0.9471781 0.9718321 0.9915228 1.0823041 1.1153083 1.1822350 1.2023651 1.2660840 1.3360004 1.4114760 1.6159356 1.6370838 1.6384597 1.6844803 1.7349346 1.7562707 1.8222158 1.8303733 1.8648082 1.9078142 1.9304124 1.9352892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.213 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.36000 0.06667 74 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500972 -3.5499435 -3.5466971 -3.5465466 -3.5421434 -3.5413742 -2.9730444 -2.9728881 -2.1772349 -2.1771628 -2.1767941 -2.1767584 -2.1759350 -2.1759003 -2.1758273 -2.1757877 -2.1747218 -2.1747036 -0.4407619 -0.3926165 0.0468363 0.0644651 0.0904744 0.1403101 0.1603491 0.2025318 0.2201591 0.2747898 0.2850517 0.2925246 0.2998796 0.3031151 0.4014057 0.4284957 0.4700860 0.5600740 0.7078064 0.7406240 0.8237923 0.8973115 0.9208237 0.9302806 0.9479967 0.9787712 1.0092059 1.0777574 1.1244896 1.1849515 1.2082554 1.2650140 1.3321229 1.4170612 1.5978021 1.6067776 1.6357695 1.7206123 1.7427936 1.7627905 1.7900008 1.8152140 1.8789003 1.9179296 1.9252801 1.9652412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 669.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.705 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.36000 0.13333 75 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500973 -3.5499441 -3.5466974 -3.5465473 -3.5421432 -3.5413750 -2.9730441 -2.9728884 -2.1772363 -2.1771585 -2.1768043 -2.1767537 -2.1759283 -2.1759060 -2.1758405 -2.1758200 -2.1747341 -2.1747204 -0.4399484 -0.3936354 0.0424042 0.0614080 0.0984884 0.1426831 0.1600369 0.2028343 0.2200656 0.2715084 0.2861342 0.2925334 0.2997055 0.3030928 0.3976460 0.4408883 0.4721156 0.5583423 0.6838321 0.7463206 0.8213142 0.8837479 0.8902671 0.9416248 0.9439611 1.0003142 1.0382912 1.0717798 1.1413650 1.1944544 1.2249204 1.2619942 1.3238864 1.4301930 1.5421075 1.5832251 1.6366287 1.7265584 1.7489428 1.7785531 1.7797727 1.7895015 1.8926644 1.9241625 1.9560861 1.9801967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 654.686 Mflops Seclr4(Backtransform (CPU)) : 0.010 593.410 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.36000 0.20000 76 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500976 -3.5499442 -3.5466973 -3.5465473 -3.5421434 -3.5413751 -2.9730437 -2.9728888 -2.1772361 -2.1771586 -2.1768095 -2.1767556 -2.1759377 -2.1759018 -2.1758388 -2.1758168 -2.1747370 -2.1747200 -0.4386807 -0.3952045 0.0379141 0.0569246 0.1086669 0.1458617 0.1595921 0.2032832 0.2199330 0.2677046 0.2863853 0.2925555 0.2994432 0.3030930 0.3974577 0.4542705 0.4753253 0.5555345 0.6593889 0.7465926 0.8125249 0.8637111 0.8716030 0.9294872 0.9629499 1.0296058 1.0665475 1.0698585 1.1549507 1.2114701 1.2501406 1.2575750 1.3174679 1.4444111 1.4866633 1.5617706 1.6342505 1.6741092 1.7517276 1.7588969 1.8023025 1.8152463 1.9090265 1.9370671 1.9512079 1.9826841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.799 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.36000 0.26667 77 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500974 -3.5499432 -3.5466972 -3.5465472 -3.5421435 -3.5413754 -2.9730433 -2.9728892 -2.1772281 -2.1771533 -2.1768036 -2.1767528 -2.1759360 -2.1759069 -2.1758253 -2.1757964 -2.1747407 -2.1747101 -0.4371039 -0.3971272 0.0344713 0.0517775 0.1192688 0.1490720 0.1590947 0.2038018 0.2197698 0.2639463 0.2856149 0.2925843 0.2991858 0.3031247 0.4015571 0.4654058 0.4794032 0.5518427 0.6394090 0.7399046 0.7972499 0.8477261 0.8629198 0.9153923 0.9822312 1.0624370 1.0712896 1.0936868 1.1633419 1.2266365 1.2527139 1.2816615 1.3210014 1.4336094 1.4543066 1.5513096 1.6195749 1.6195834 1.7495696 1.7586962 1.8091354 1.8389700 1.8848702 1.9207518 1.9844879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 615.125 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.36000 0.33333 78 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500963 -3.5499434 -3.5466980 -3.5465473 -3.5421434 -3.5413758 -2.9730428 -2.9728896 -2.1772327 -2.1771427 -2.1768015 -2.1767473 -2.1759390 -2.1759080 -2.1758141 -2.1757960 -2.1747435 -2.1746941 -0.4354422 -0.3991206 0.0324629 0.0466560 0.1290598 0.1516100 0.1586236 0.2042987 0.2195981 0.2606311 0.2841809 0.2926136 0.2990122 0.3031618 0.4096882 0.4704574 0.4838418 0.5476951 0.6291357 0.7226968 0.7848105 0.8396705 0.8581440 0.9016014 0.9977212 1.0779247 1.0964845 1.1169563 1.1685229 1.2288634 1.2464741 1.3175499 1.3420824 1.3846312 1.4590440 1.5470632 1.5667948 1.6001912 1.7506318 1.7685844 1.8099152 1.8416006 1.8534210 1.9220037 1.9620039 1.9987425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 679.864 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.36000 0.40000 79 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500962 -3.5499433 -3.5466985 -3.5465461 -3.5421436 -3.5413755 -2.9730424 -2.9728899 -2.1772331 -2.1771297 -2.1768005 -2.1767519 -2.1759354 -2.1759094 -2.1758005 -2.1757872 -2.1747438 -2.1747040 -0.4340069 -0.4008142 0.0318828 0.0421941 0.1369511 0.1529808 0.1582680 0.2046963 0.2194568 0.2581406 0.2827150 0.2926355 0.2989277 0.3031967 0.4208396 0.4671032 0.4878447 0.5438688 0.6320571 0.6975142 0.7792421 0.8353619 0.8569000 0.8898961 1.0074350 1.0869361 1.1283907 1.1366911 1.1706272 1.2240869 1.2368567 1.3428143 1.3556159 1.3754337 1.4583756 1.5177226 1.5361923 1.5917228 1.7450888 1.7798176 1.8040958 1.8319522 1.8629441 1.9182082 1.9201383 1.9679154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 559.862 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.36000 0.46667 80 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5500955 -3.5499434 -3.5466988 -3.5465464 -3.5421451 -3.5413754 -2.9730423 -2.9728901 -2.1772314 -2.1771304 -2.1768013 -2.1767559 -2.1759446 -2.1759001 -2.1758133 -2.1757975 -2.1747461 -2.1747253 -0.4331561 -0.4018064 0.0322436 0.0392326 0.1416842 0.1532188 0.1580717 0.2049072 0.2193737 0.2567892 0.2818119 0.2926426 0.2988935 0.3032146 0.4319882 0.4587977 0.4903171 0.5414693 0.6465492 0.6715239 0.7773954 0.8333622 0.8576705 0.8825012 1.0118067 1.0935339 1.1504975 1.1520437 1.1678998 1.2205110 1.2284182 1.3158132 1.3889804 1.4115974 1.4426986 1.4788696 1.5293713 1.5885264 1.7380190 1.7837441 1.8017294 1.8443167 1.8683073 1.8958399 1.9145839 1.9357340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.40000 0.00000 81 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5496416 -3.5494721 -3.5471725 -3.5470059 -3.5420355 -3.5414790 -2.9730197 -2.9729061 -2.1772028 -2.1771375 -2.1767814 -2.1767384 -2.1759022 -2.1758893 -2.1758314 -2.1757739 -2.1747062 -2.1746932 -0.4311997 -0.3951496 0.0465860 0.0544795 0.0953313 0.1380539 0.1656549 0.1961577 0.2298076 0.2748224 0.2821006 0.2848343 0.2954816 0.2956188 0.3982659 0.4112211 0.4837643 0.5515457 0.7324521 0.7389681 0.8337375 0.8956586 0.9211282 0.9252409 0.9319604 0.9751920 0.9945643 1.0814838 1.1099812 1.1639210 1.2508033 1.3038898 1.3299212 1.4209900 1.6360677 1.6644403 1.6679793 1.6967170 1.7047237 1.7144084 1.8074805 1.8196158 1.8446413 1.9099167 1.9114028 1.9581792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.40000 0.06667 82 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496416 -3.5494715 -3.5471727 -3.5470065 -3.5420360 -3.5414783 -2.9730196 -2.9729062 -2.1772054 -2.1771385 -2.1767886 -2.1767437 -2.1759072 -2.1759015 -2.1758154 -2.1757909 -2.1747068 -2.1746903 -0.4309746 -0.3953886 0.0443404 0.0536658 0.0982390 0.1390773 0.1655743 0.1962268 0.2297755 0.2738380 0.2820918 0.2847881 0.2953129 0.2956963 0.3964921 0.4166709 0.4844173 0.5513025 0.7191105 0.7446592 0.8310891 0.8901251 0.9012623 0.9290273 0.9330272 0.9951720 1.0028534 1.0788798 1.1165078 1.1699880 1.2523802 1.3037242 1.3296928 1.4229900 1.6230856 1.6242906 1.6615147 1.6944650 1.7252938 1.7460979 1.7661901 1.8059406 1.8884472 1.9046088 1.9432924 1.9611314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.40000 0.13333 83 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496410 -3.5494714 -3.5471732 -3.5470072 -3.5420361 -3.5414776 -2.9730194 -2.9729064 -2.1772053 -2.1771410 -2.1767973 -2.1767356 -2.1759314 -2.1759082 -2.1758250 -2.1758028 -2.1747223 -2.1747106 -0.4303210 -0.3960824 0.0394183 0.0509106 0.1056720 0.1418246 0.1653398 0.1964233 0.2296813 0.2713066 0.2820774 0.2843587 0.2949705 0.2957773 0.3958840 0.4280156 0.4863300 0.5505399 0.6966381 0.7463480 0.8242619 0.8698646 0.8781164 0.9203130 0.9523199 1.0241669 1.0272570 1.0757448 1.1311016 1.1870550 1.2572116 1.3040374 1.3283748 1.4287466 1.5650078 1.5983869 1.6587091 1.6875060 1.7022208 1.7373964 1.7883040 1.8085364 1.9221996 1.9392925 1.9737301 1.9836403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1123.779 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.20000 84 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496413 -3.5494717 -3.5471744 -3.5470074 -3.5420364 -3.5414788 -2.9730191 -2.9729066 -2.1772100 -2.1771560 -2.1768006 -2.1767522 -2.1759445 -2.1759117 -2.1758310 -2.1758202 -2.1747291 -2.1747200 -0.4293057 -0.3971579 0.0341435 0.0465911 0.1153541 0.1455156 0.1649949 0.1967132 0.2295427 0.2680073 0.2820598 0.2831536 0.2945443 0.2958157 0.3991501 0.4414853 0.4893276 0.5492048 0.6711828 0.7415489 0.8125875 0.8455104 0.8655579 0.9077319 0.9752684 1.0530124 1.0546348 1.0788637 1.1481605 1.2126765 1.2649662 1.3061264 1.3259494 1.4368045 1.5080885 1.5735118 1.6443648 1.6476872 1.6766914 1.7396437 1.7905639 1.8594347 1.9438144 1.9676316 1.9793393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.26667 85 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496410 -3.5494716 -3.5471744 -3.5470073 -3.5420365 -3.5414790 -2.9730187 -2.9729069 -2.1772205 -2.1771559 -2.1768086 -2.1767584 -2.1759442 -2.1759160 -2.1758259 -2.1757913 -2.1747405 -2.1747075 -0.4280459 -0.3984865 0.0297079 0.0415985 0.1255361 0.1492652 0.1646141 0.1970435 0.2293856 0.2645473 0.2812371 0.2820412 0.2941727 0.2958411 0.4064955 0.4546955 0.4931117 0.5473000 0.6473700 0.7276877 0.7979922 0.8333541 0.8552905 0.8938436 0.9961087 1.0663550 1.0860124 1.0978336 1.1638676 1.2444470 1.2732093 1.3073941 1.3283323 1.4440576 1.4537861 1.5572539 1.5882186 1.6196762 1.6760341 1.7364161 1.8085332 1.8971572 1.9041681 1.9837928 1.9931445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 640.756 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.40000 0.33333 86 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496410 -3.5494721 -3.5471748 -3.5470074 -3.5420365 -3.5414800 -2.9730184 -2.9729072 -2.1772220 -2.1771546 -2.1768180 -2.1767658 -2.1759523 -2.1759307 -2.1758123 -2.1758008 -2.1747475 -2.1747028 -0.4267220 -0.3998771 0.0266213 0.0367339 0.1349786 0.1522597 0.1642497 0.1973515 0.2292317 0.2614050 0.2790309 0.2820221 0.2939111 0.2958560 0.4173701 0.4644077 0.4971940 0.5449684 0.6301540 0.7046471 0.7885489 0.8275757 0.8484240 0.8806574 1.0113019 1.0723520 1.1208088 1.1221566 1.1752982 1.2781227 1.2803274 1.3018514 1.3448087 1.4034829 1.4475417 1.5348337 1.5488946 1.5925291 1.6803010 1.7305136 1.8329972 1.8548239 1.9203461 1.9645093 1.9905979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1891.508 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1891.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 687.821 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.40000 0.40000 87 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496410 -3.5494722 -3.5471752 -3.5470066 -3.5420373 -3.5414801 -2.9730181 -2.9729075 -2.1772199 -2.1771432 -2.1768165 -2.1767842 -2.1759643 -2.1759375 -2.1758103 -2.1758053 -2.1747467 -2.1747130 -0.4255819 -0.4010699 0.0250057 0.0326739 0.1426995 0.1538615 0.1639723 0.1975929 0.2291085 0.2590035 0.2771281 0.2820079 0.2937623 0.2958647 0.4306511 0.4668690 0.5008491 0.5426493 0.6244129 0.6779632 0.7843097 0.8244057 0.8451040 0.8698140 1.0200495 1.0781200 1.1445153 1.1540684 1.1801151 1.2795398 1.2935430 1.3178168 1.3601043 1.3707337 1.4438778 1.4859542 1.5406169 1.5801151 1.6857527 1.7240312 1.8140389 1.8608356 1.9303595 1.9341743 1.9895372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.40000 0.46667 88 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496403 -3.5494722 -3.5471752 -3.5470065 -3.5420382 -3.5414794 -2.9730180 -2.9729076 -2.1772195 -2.1771281 -2.1768145 -2.1767775 -2.1759500 -2.1759226 -2.1758154 -2.1757955 -2.1747382 -2.1747248 -0.4249075 -0.4017737 0.0245780 0.0301600 0.1476478 0.1539128 0.1638247 0.1977233 0.2290424 0.2576999 0.2760309 0.2819993 0.2937053 0.2958670 0.4437195 0.4616277 0.5030994 0.5411189 0.6313833 0.6539270 0.7827607 0.8229138 0.8444242 0.8631961 1.0237615 1.0818275 1.1628964 1.1765496 1.1778229 1.2805396 1.2866109 1.3310123 1.3500150 1.3996197 1.4277172 1.4484697 1.5368177 1.5769308 1.6897409 1.7195600 1.7955176 1.8658338 1.9340882 1.9414444 1.9699583 1.9866715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.44000 0.00000 89 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5491635 -3.5489832 -3.5476664 -3.5474873 -3.5419248 -3.5415880 -2.9729949 -2.9729261 -2.1771907 -2.1771537 -2.1767844 -2.1767801 -2.1759114 -2.1759057 -2.1758320 -2.1757784 -2.1747080 -2.1747024 -0.4217588 -0.3996065 0.0431031 0.0465525 0.1065305 0.1342719 0.1712659 0.1897819 0.2398730 0.2715048 0.2748816 0.2841312 0.2899123 0.2919403 0.3949368 0.4028902 0.4985413 0.5403332 0.7395257 0.7440586 0.8465163 0.8924833 0.9007232 0.9155734 0.9283684 0.9591584 1.0244071 1.0847326 1.1037263 1.1266855 1.3179741 1.3193457 1.3323293 1.4582427 1.5715833 1.6464344 1.7003672 1.7008507 1.7229671 1.7248021 1.7877410 1.8074062 1.8189341 1.8885308 1.9111282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 666.424 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.44000 0.06667 90 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491631 -3.5489825 -3.5476660 -3.5474877 -3.5419252 -3.5415869 -2.9729949 -2.9729261 -2.1771932 -2.1771487 -2.1767882 -2.1767451 -2.1759176 -2.1758996 -2.1758045 -2.1757903 -2.1747081 -2.1746925 -0.4216021 -0.3997334 0.0410889 0.0456568 0.1089563 0.1355354 0.1712158 0.1898154 0.2398492 0.2714909 0.2742090 0.2836310 0.2898694 0.2917958 0.3948004 0.4071846 0.4991199 0.5403796 0.7298804 0.7460685 0.8399469 0.8819825 0.8878340 0.9120857 0.9394845 0.9788919 1.0319774 1.0836915 1.1077838 1.1329846 1.3168076 1.3236655 1.3337031 1.4574479 1.5716990 1.6370372 1.6494884 1.6976785 1.7160498 1.7334845 1.7773264 1.8143051 1.8618736 1.9018902 1.9276635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 683.252 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.44000 0.13333 91 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491629 -3.5489825 -3.5476662 -3.5474878 -3.5419246 -3.5415865 -2.9729948 -2.9729262 -2.1771960 -2.1771552 -2.1767904 -2.1767527 -2.1759497 -2.1759092 -2.1758210 -2.1757995 -2.1747241 -2.1747112 -0.4211475 -0.4001033 0.0364895 0.0427204 0.1153269 0.1389286 0.1710544 0.1899119 0.2397653 0.2714564 0.2723165 0.2822092 0.2897828 0.2913753 0.3971930 0.4168881 0.5007913 0.5404609 0.7105823 0.7429209 0.8275182 0.8527686 0.8767916 0.9026698 0.9637175 1.0113112 1.0520458 1.0835333 1.1177735 1.1505635 1.3194756 1.3294045 1.3381157 1.4554835 1.5714894 1.5897011 1.6164444 1.6730399 1.6879233 1.6930899 1.8196434 1.8388810 1.9248767 1.9280716 1.9653332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 651.466 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.44000 0.20000 92 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491632 -3.5489828 -3.5476669 -3.5474883 -3.5419254 -3.5415875 -2.9729946 -2.9729264 -2.1771961 -2.1771571 -2.1768017 -2.1767554 -2.1759510 -2.1759174 -2.1758294 -2.1758209 -2.1747258 -2.1747201 -0.4204449 -0.4006820 0.0311849 0.0382856 0.1238336 0.1435209 0.1708179 0.1900505 0.2396370 0.2695686 0.2714043 0.2800333 0.2896928 0.2908249 0.4034978 0.4294846 0.5033898 0.5404595 0.6858227 0.7317645 0.8136986 0.8319078 0.8640285 0.8898732 0.9895853 1.0391994 1.0801283 1.0893699 1.1317647 1.1766638 1.3255715 1.3359875 1.3442056 1.4533135 1.5317153 1.5682350 1.5984516 1.6141222 1.6530673 1.6820931 1.8382543 1.8978307 1.9532041 1.9850203 1.9948770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 681.078 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.993 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.44000 0.26667 93 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491623 -3.5489827 -3.5476672 -3.5474885 -3.5419260 -3.5415875 -2.9729943 -2.9729266 -2.1771907 -2.1771567 -2.1767992 -2.1767555 -2.1759468 -2.1759180 -2.1758296 -2.1758091 -2.1747308 -2.1747118 -0.4195777 -0.4014062 0.0263455 0.0333267 0.1328683 0.1482822 0.1705557 0.1902073 0.2394984 0.2664828 0.2713465 0.2774008 0.2895917 0.2903661 0.4134451 0.4432906 0.5066226 0.5402403 0.6599948 0.7114836 0.8011393 0.8221290 0.8525397 0.8762790 1.0109211 1.0553466 1.1060324 1.1129888 1.1486705 1.2087016 1.3305531 1.3464500 1.3495282 1.4515875 1.4764597 1.5576127 1.5598544 1.5911303 1.6180952 1.6712392 1.8638535 1.9270198 1.9481897 1.9913999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.44000 0.33333 94 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491621 -3.5489818 -3.5476676 -3.5474885 -3.5419259 -3.5415879 -2.9729941 -2.9729267 -2.1771806 -2.1771511 -2.1768029 -2.1767655 -2.1759457 -2.1759309 -2.1758087 -2.1758032 -2.1747280 -2.1746938 -0.4186729 -0.4021744 0.0226174 0.0286716 0.1412204 0.1522956 0.1703102 0.1903546 0.2393638 0.2635704 0.2712967 0.2747531 0.2894646 0.2900970 0.4262082 0.4559307 0.5100533 0.5397144 0.6377542 0.6854947 0.7938682 0.8172019 0.8438527 0.8638272 1.0249831 1.0630605 1.1292801 1.1482386 1.1657485 1.2445161 1.3320614 1.3484301 1.3647060 1.4250798 1.4496768 1.5042926 1.5531847 1.5776993 1.6046414 1.6598657 1.8774191 1.8903817 1.9547433 1.9836624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 681.078 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.913 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.44000 0.40000 95 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491623 -3.5489822 -3.5476676 -3.5474875 -3.5419265 -3.5415887 -2.9729940 -2.9729269 -2.1771814 -2.1771417 -2.1768024 -2.1767730 -2.1759651 -2.1759506 -2.1758122 -2.1758053 -2.1747301 -2.1747106 -0.4178983 -0.4028425 0.0202873 0.0249662 0.1479717 0.1548140 0.1701158 0.1904709 0.2392590 0.2613028 0.2712556 0.2726085 0.2893452 0.2899772 0.4403698 0.4638286 0.5130669 0.5389859 0.6240440 0.6593668 0.7903981 0.8144597 0.8385855 0.8539956 1.0323796 1.0676378 1.1519574 1.1780796 1.1826182 1.2814039 1.3305243 1.3466399 1.3802222 1.3833005 1.4446109 1.4560513 1.5479525 1.5641799 1.6103015 1.6488629 1.8377330 1.8891330 1.9494679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1891.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 687.821 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.726 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.44000 0.46667 96 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491638 -3.5489824 -3.5476677 -3.5474875 -3.5419264 -3.5415880 -2.9729939 -2.9729269 -2.1771857 -2.1771550 -2.1768108 -2.1767887 -2.1759824 -2.1759550 -2.1758144 -2.1758021 -2.1747169 -2.1747130 -0.4174422 -0.4032404 0.0193089 0.0228010 0.1523221 0.1554290 0.1700139 0.1905299 0.2392037 0.2600573 0.2712300 0.2714083 0.2892743 0.2899345 0.4532406 0.4637942 0.5148939 0.5384131 0.6224889 0.6385633 0.7890229 0.8131870 0.8364862 0.8482592 1.0353458 1.0699898 1.1690345 1.1813300 1.2079840 1.3115009 1.3282973 1.3448560 1.3498622 1.4004394 1.4201927 1.4343078 1.5455457 1.5604838 1.6183729 1.6398774 1.8160604 1.8693998 1.9789811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.48000 0.00000 97 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5486695 -3.5484839 -3.5481684 -3.5479832 -3.5418130 -3.5416995 -2.9729708 -2.9729477 -2.1771763 -2.1771697 -2.1767716 -2.1767669 -2.1759247 -2.1759237 -2.1758198 -2.1758141 -2.1747003 -2.1746997 -0.4131200 -0.4056442 0.0412074 0.0421637 0.1178112 0.1274217 0.1772239 0.1834286 0.2502638 0.2608488 0.2768212 0.2805041 0.2885532 0.2896058 0.3946781 0.3973551 0.5132706 0.5273964 0.7442758 0.7458899 0.8622964 0.8806614 0.8950728 0.9029698 0.9350163 0.9454199 1.0567097 1.0903503 1.0908815 1.0969917 1.3218543 1.3220048 1.4030804 1.4748684 1.5326106 1.5880752 1.7180784 1.7301971 1.7343576 1.7452544 1.7666993 1.7704174 1.8372528 1.8636121 1.9372842 1.9801350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 644.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.48000 0.06667 98 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486693 -3.5484833 -3.5481677 -3.5479826 -3.5418122 -3.5416987 -2.9729708 -2.9729477 -2.1771731 -2.1771593 -2.1767666 -2.1767625 -2.1759190 -2.1759071 -2.1757973 -2.1757929 -2.1746964 -2.1746960 -0.4130449 -0.4056647 0.0395800 0.0409582 0.1197900 0.1290090 0.1771980 0.1834327 0.2502457 0.2608366 0.2763213 0.2800384 0.2882934 0.2893489 0.3961296 0.4002987 0.5137243 0.5276742 0.7386243 0.7441622 0.8510044 0.8649751 0.8909186 0.8991607 0.9496526 0.9631447 1.0637183 1.0907973 1.0974847 1.0990760 1.3224065 1.3262906 1.4038744 1.4749934 1.5314739 1.5852190 1.6769523 1.7041783 1.7052147 1.7161495 1.8043650 1.8328345 1.8456068 1.8791601 1.9475663 1.9872288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.48000 0.13333 99 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486688 -3.5484835 -3.5481675 -3.5479826 -3.5418114 -3.5416984 -2.9729707 -2.9729478 -2.1771666 -2.1771602 -2.1767799 -2.1767642 -2.1759118 -2.1759066 -2.1758155 -2.1758030 -2.1747088 -2.1747069 -0.4128298 -0.4057270 0.0355578 0.0375423 0.1250653 0.1332683 0.1771136 0.1834355 0.2501757 0.2607821 0.2748262 0.2786176 0.2877359 0.2886980 0.4012807 0.4079042 0.5150203 0.5284446 0.7240968 0.7353741 0.8322953 0.8402697 0.8805106 0.8892512 0.9779459 0.9942243 1.0827484 1.0935624 1.1051037 1.1157074 1.3276396 1.3346391 1.4063341 1.4751859 1.5287444 1.5771862 1.6160958 1.6439980 1.6757643 1.6835729 1.8667282 1.8686519 1.8978008 1.9088503 1.9737957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1845.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 641.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.245 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.48000 0.20000 100 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486691 -3.5484837 -3.5481678 -3.5479827 -3.5418121 -3.5416993 -2.9729707 -2.9729478 -2.1771675 -2.1771604 -2.1767817 -2.1767783 -2.1759221 -2.1759145 -2.1758302 -2.1758145 -2.1747239 -2.1747119 -0.4125021 -0.4058310 0.0305072 0.0328224 0.1322032 0.1390527 0.1769930 0.1834381 0.2500705 0.2607038 0.2724705 0.2763314 0.2872247 0.2879576 0.4101758 0.4189214 0.5170000 0.5295577 0.7019453 0.7179262 0.8168263 0.8226499 0.8676359 0.8763620 1.0055550 1.0224262 1.1016705 1.1100848 1.1158529 1.1423756 1.3363893 1.3451227 1.4107507 1.4749954 1.5262831 1.5573964 1.5657078 1.5849567 1.6434721 1.6491175 1.8928226 1.9317827 1.9387379 1.9620852 1.9938200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.074 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.48000 0.26667 101 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486690 -3.5484836 -3.5481682 -3.5479833 -3.5418133 -3.5416992 -2.9729706 -2.9729478 -2.1771732 -2.1771586 -2.1767904 -2.1767700 -2.1759460 -2.1759281 -2.1758395 -2.1758043 -2.1747251 -2.1747014 -0.4121049 -0.4059708 0.0255376 0.0278424 0.1397930 0.1451519 0.1768593 0.1834400 0.2499514 0.2606111 0.2696438 0.2735483 0.2868860 0.2873689 0.4221130 0.4322055 0.5193901 0.5307937 0.6758607 0.6935500 0.8063129 0.8132782 0.8551979 0.8632314 1.0262621 1.0414070 1.1178445 1.1323783 1.1426933 1.1746960 1.3458542 1.3548024 1.4176252 1.4742323 1.5014457 1.5263281 1.5285666 1.5538969 1.6092902 1.6229156 1.9193447 1.9439071 1.9807051 1.9879295 1.9902970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 672.536 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.726 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.48000 0.33333 102 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486700 -3.5484830 -3.5481683 -3.5479832 -3.5418135 -3.5417003 -2.9729705 -2.9729479 -2.1771714 -2.1771605 -2.1767973 -2.1767762 -2.1759723 -2.1759646 -2.1758144 -2.1758121 -2.1747192 -2.1747095 -0.4116982 -0.4061298 0.0213938 0.0234086 0.1467022 0.1505404 0.1767319 0.1834429 0.2498411 0.2605266 0.2668843 0.2707898 0.2866872 0.2869678 0.4359224 0.4460798 0.5218290 0.5318985 0.6505547 0.6669658 0.8004529 0.8082165 0.8449589 0.8517412 1.0385073 1.0514188 1.1397837 1.1525799 1.1782227 1.2104079 1.3520622 1.3606089 1.4269213 1.4491892 1.4737456 1.4756549 1.5289703 1.5461881 1.5815216 1.6025062 1.9006853 1.9161112 1.9699835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 560.035 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.48000 0.40000 103 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486698 -3.5484828 -3.5481683 -3.5479820 -3.5418134 -3.5417002 -2.9729704 -2.9729479 -2.1771633 -2.1771533 -2.1767887 -2.1767750 -2.1759652 -2.1759622 -2.1758081 -2.1758026 -2.1747140 -2.1747086 -0.4113567 -0.4062770 0.0185162 0.0200837 0.1520676 0.1544039 0.1766352 0.1834497 0.2497593 0.2604662 0.2646920 0.2685939 0.2865843 0.2867305 0.4496531 0.4578150 0.5238794 0.5326758 0.6307417 0.6430985 0.7974570 0.8054796 0.8379156 0.8431647 1.0444839 1.0562910 1.1611117 1.1706215 1.2135661 1.2465827 1.3528945 1.3617596 1.4030136 1.4283385 1.4366871 1.4741807 1.5284558 1.5479935 1.5655411 1.5869849 1.8605706 1.8798984 1.9997769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 683.252 Mflops Seclr4(Backtransform (CPU)) : 0.020 273.612 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.48000 0.46667 104 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5486689 -3.5484828 -3.5481680 -3.5479819 -3.5418132 -3.5417003 -2.9729704 -2.9729479 -2.1771590 -2.1771564 -2.1767763 -2.1767704 -2.1759745 -2.1759507 -2.1758064 -2.1757990 -2.1747153 -2.1747107 -0.4111589 -0.4063684 0.0170920 0.0182698 0.1552313 0.1561814 0.1765825 0.1834524 0.2497143 0.2604346 0.2634781 0.2673739 0.2865519 0.2866126 0.4600146 0.4635647 0.5250772 0.5330473 0.6211103 0.6269838 0.7961893 0.8042569 0.8344585 0.8384819 1.0468162 1.0583274 1.1754067 1.1803244 1.2405455 1.2751650 1.3511935 1.3606299 1.3707349 1.3942353 1.4434891 1.4740309 1.5256235 1.5533562 1.5627465 1.5763415 1.8374945 1.8563113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1983.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.04000 0.00000 105 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5523049 -3.5521496 -3.5444483 -3.5442967 -3.5426635 -3.5408820 -2.9731783 -2.9728165 -2.1773491 -2.1772899 -2.1767539 -2.1766300 -2.1758907 -2.1758891 -2.1757581 -2.1757572 -2.1747848 -2.1747606 -0.4946542 -0.3962362 -0.0024690 0.0925826 0.1353599 0.1386042 0.1742512 0.2273034 0.2332123 0.2740991 0.2936236 0.3462985 0.3503454 0.3524484 0.3970718 0.4794287 0.5602088 0.5688772 0.6363544 0.7306594 0.7712462 0.8183318 0.8312719 0.8378941 0.9284682 1.1002783 1.1074281 1.1409294 1.1750905 1.1898099 1.2013444 1.2223029 1.3557031 1.3930330 1.4985529 1.5012913 1.5073815 1.6315404 1.6397821 1.6459779 1.6731062 1.7142367 1.7823127 1.8006689 1.8435139 1.9764915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.04000 0.06667 106 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523050 -3.5521504 -3.5444484 -3.5442967 -3.5426638 -3.5408852 -2.9731781 -2.9728167 -2.1773593 -2.1772868 -2.1767533 -2.1766491 -2.1758882 -2.1758809 -2.1757742 -2.1757583 -2.1748123 -2.1747548 -0.4942250 -0.3971156 -0.0006619 0.0922419 0.1351054 0.1382927 0.1742479 0.2278568 0.2336916 0.2746434 0.2936552 0.3462981 0.3507270 0.3528042 0.3971494 0.4717326 0.5611271 0.5659856 0.6391403 0.7308824 0.7709420 0.8229293 0.8351640 0.8372359 0.9282348 1.0971110 1.1100468 1.1394437 1.1758005 1.1786974 1.2136503 1.2198685 1.3565380 1.3927045 1.4928278 1.5131608 1.5189245 1.5962140 1.6050068 1.6574824 1.7042123 1.7395914 1.7823801 1.7925363 1.8452371 1.9501113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.04000 0.13333 107 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523042 -3.5521503 -3.5444486 -3.5442965 -3.5426636 -3.5408853 -2.9731775 -2.9728173 -2.1773556 -2.1772832 -2.1767513 -2.1766504 -2.1758825 -2.1758692 -2.1757900 -2.1757426 -2.1748088 -2.1747356 -0.4929748 -0.3996248 0.0045708 0.0911937 0.1344100 0.1374470 0.1742376 0.2294070 0.2350210 0.2763403 0.2938512 0.3462956 0.3518174 0.3538521 0.3974203 0.4529247 0.5581268 0.5599456 0.6481913 0.7313590 0.7699625 0.8346907 0.8368818 0.8458399 0.9284025 1.0894717 1.1089935 1.1340189 1.1642325 1.1872801 1.2166783 1.2283079 1.3584657 1.3910747 1.4992964 1.5210101 1.5399076 1.5581806 1.5694317 1.6596259 1.7088807 1.7688254 1.7975958 1.8071493 1.8496594 1.8994737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.641 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.04000 0.20000 108 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523050 -3.5521499 -3.5444485 -3.5442966 -3.5426616 -3.5408861 -2.9731765 -2.9728182 -2.1773602 -2.1772775 -2.1767489 -2.1766590 -2.1758661 -2.1758658 -2.1757891 -2.1757785 -2.1748004 -2.1747280 -0.4910252 -0.4033957 0.0126848 0.0893413 0.1334172 0.1362516 0.1742270 0.2316438 0.2369170 0.2793868 0.2941390 0.3462930 0.3534107 0.3554802 0.3978682 0.4292992 0.5471764 0.5536514 0.6626298 0.7317098 0.7682757 0.8328328 0.8565181 0.8606787 0.9312074 1.0724263 1.1003294 1.1216339 1.1648731 1.1949797 1.2231409 1.2475383 1.3596504 1.3878389 1.4904467 1.5024883 1.5308200 1.5707605 1.5901751 1.6583013 1.6699082 1.7617185 1.8340696 1.8350317 1.8588864 1.8798874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 966.691 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.04000 0.26667 109 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523057 -3.5521501 -3.5444485 -3.5442969 -3.5426626 -3.5408870 -2.9731754 -2.9728193 -2.1773672 -2.1772721 -2.1767485 -2.1766728 -2.1759058 -2.1758766 -2.1758062 -2.1757972 -2.1748059 -2.1747418 -0.4885980 -0.4078674 0.0228328 0.0865411 0.1323516 0.1349323 0.1742139 0.2341453 0.2389962 0.2840385 0.2944701 0.3462899 0.3549248 0.3574859 0.3985073 0.4049310 0.5352349 0.5442337 0.6792531 0.7316185 0.7661291 0.8303254 0.8763691 0.8818490 0.9394534 1.0466866 1.0880825 1.1008577 1.1707165 1.2022662 1.2405454 1.2769589 1.3584259 1.3826022 1.4513224 1.4753806 1.5541687 1.6024427 1.6233437 1.6245948 1.6542806 1.7373839 1.8057914 1.8480111 1.9050265 1.9113037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 637.605 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.04000 0.33333 110 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523058 -3.5521502 -3.5444480 -3.5442986 -3.5426629 -3.5408873 -2.9731744 -2.9728203 -2.1773652 -2.1772514 -2.1767606 -2.1766968 -2.1758821 -2.1758694 -2.1758113 -2.1757995 -2.1747764 -2.1747494 -0.4860410 -0.4123339 0.0339382 0.0826511 0.1314090 0.1337243 0.1741932 0.2364829 0.2408943 0.2906653 0.2947929 0.3462974 0.3544600 0.3595671 0.3835779 0.3992873 0.5242047 0.5345680 0.6951426 0.7307868 0.7639389 0.8281816 0.8906209 0.9106063 0.9547945 1.0190240 1.0711622 1.0739691 1.1784341 1.2131015 1.2602710 1.3153632 1.3539312 1.3756665 1.4194387 1.4547092 1.5738340 1.5798129 1.6181377 1.6428701 1.6783380 1.7149517 1.7963645 1.8421490 1.9105958 1.9234290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 640.756 Mflops Seclr4(Backtransform (CPU)) : 0.020 296.705 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.04000 0.40000 111 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523063 -3.5521509 -3.5444479 -3.5442985 -3.5426620 -3.5408882 -2.9731736 -2.9728211 -2.1773784 -2.1772698 -2.1767641 -2.1766940 -2.1758713 -2.1758628 -2.1758089 -2.1757946 -2.1747652 -2.1747447 -0.4838380 -0.4160002 0.0446562 0.0777154 0.1307208 0.1328075 0.1741937 0.2382766 0.2423194 0.2950475 0.2994744 0.3462845 0.3463887 0.3613114 0.3720332 0.4000413 0.5157071 0.5268482 0.7084405 0.7287839 0.7621578 0.8266667 0.9032973 0.9412052 0.9759624 0.9940984 1.0439930 1.0499010 1.1867227 1.2264630 1.2739795 1.3445557 1.3491290 1.3821084 1.4007407 1.4445403 1.5333803 1.5540747 1.6257750 1.6802692 1.7050801 1.7181167 1.7964706 1.8226991 1.8911575 1.9046410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 651.466 Mflops Seclr4(Backtransform (CPU)) : 0.010 600.704 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.04000 0.46667 112 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523064 -3.5521509 -3.5444475 -3.5442986 -3.5426618 -3.5408883 -2.9731731 -2.9728215 -2.1773802 -2.1772679 -2.1767627 -2.1766930 -2.1758733 -2.1758646 -2.1757984 -2.1757973 -2.1747626 -2.1747458 -0.4825374 -0.4180913 0.0527159 0.0728826 0.1303626 0.1323204 0.1741923 0.2392419 0.2430797 0.2951875 0.3093188 0.3331944 0.3462827 0.3623031 0.3697888 0.4005361 0.5110673 0.5225843 0.7182481 0.7250048 0.7611619 0.8258928 0.9129652 0.9704422 0.9772301 1.0000543 1.0149212 1.0261103 1.1925303 1.2377570 1.2769011 1.3360225 1.3550796 1.3966683 1.4205051 1.4399837 1.5059321 1.5071256 1.6428253 1.7080437 1.7172300 1.7299882 1.7872474 1.8241410 1.8616392 1.8911727 1.9875816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 656.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.08000 0.00000 113 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522891 -3.5519827 -3.5446174 -3.5443172 -3.5426417 -3.5409021 -2.9731722 -2.9728190 -2.1773555 -2.1772793 -2.1767505 -2.1766865 -2.1758934 -2.1758653 -2.1757891 -2.1757546 -2.1747775 -2.1747419 -0.4922661 -0.3955341 0.0004392 0.0940187 0.1317983 0.1394898 0.1761064 0.2178233 0.2319669 0.2747524 0.2944500 0.3420547 0.3444958 0.3484612 0.4002545 0.4819435 0.5385484 0.5662899 0.6538651 0.7309888 0.7857133 0.8119857 0.8383676 0.8546052 0.9303982 1.0788027 1.1010896 1.1399453 1.1625077 1.1923845 1.1924198 1.2197609 1.3765375 1.4098228 1.4891267 1.5047210 1.5065963 1.6205467 1.6333139 1.6592779 1.6723324 1.7217673 1.7930759 1.8404608 1.8748462 1.9861521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1845.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 628.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.08000 0.06667 114 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522893 -3.5519821 -3.5446174 -3.5443164 -3.5426418 -3.5409045 -2.9731720 -2.9728192 -2.1773549 -2.1772771 -2.1767465 -2.1766641 -2.1758853 -2.1758794 -2.1757821 -2.1757525 -2.1747920 -2.1747499 -0.4918401 -0.3963940 0.0021873 0.0936521 0.1315765 0.1391832 0.1761023 0.2184389 0.2324170 0.2752777 0.2945037 0.3423215 0.3444963 0.3487473 0.4004385 0.4736454 0.5406605 0.5643096 0.6548989 0.7318223 0.7857707 0.8162219 0.8416092 0.8538262 0.9308415 1.0781961 1.1022338 1.1386907 1.1479329 1.1896129 1.2041748 1.2253556 1.3784957 1.4087031 1.4833441 1.5077914 1.5211664 1.5847181 1.6137915 1.6700196 1.7007129 1.7407257 1.7927883 1.8290409 1.8748591 1.9598846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.08000 0.13333 115 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522899 -3.5519824 -3.5446173 -3.5443164 -3.5426419 -3.5409063 -2.9731714 -2.9728198 -2.1773583 -2.1772513 -2.1767426 -2.1766770 -2.1758869 -2.1758762 -2.1757983 -2.1757612 -2.1747973 -2.1747499 -0.4905998 -0.3988486 0.0072474 0.0925213 0.1309806 0.1383244 0.1760794 0.2201540 0.2336621 0.2769066 0.2947184 0.3430666 0.3445057 0.3495633 0.4009704 0.4545821 0.5405008 0.5595912 0.6596698 0.7336557 0.7856070 0.8283238 0.8500187 0.8521016 0.9330540 1.0767392 1.0952446 1.1317154 1.1352728 1.1867823 1.2180707 1.2408717 1.3839886 1.4039661 1.4800114 1.5127371 1.5326819 1.5670953 1.5747990 1.6812898 1.7159444 1.7728143 1.8005896 1.8241422 1.8709394 1.9132211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.08000 0.20000 116 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522896 -3.5519821 -3.5446174 -3.5443167 -3.5426398 -3.5409063 -2.9731704 -2.9728207 -2.1773678 -2.1772539 -2.1767395 -2.1766808 -2.1758835 -2.1758599 -2.1757963 -2.1757780 -2.1747900 -2.1747336 -0.4886653 -0.4025412 0.0150927 0.0905343 0.1301841 0.1371172 0.1760519 0.2226221 0.2354242 0.2797948 0.2951008 0.3440489 0.3445506 0.3508146 0.4018663 0.4316604 0.5334225 0.5531025 0.6699511 0.7354075 0.7849599 0.8444150 0.8496948 0.8634434 0.9391462 1.0649367 1.0798650 1.1202995 1.1355421 1.1867594 1.2358031 1.2612013 1.3912888 1.3930587 1.4722714 1.4924749 1.5426362 1.5573078 1.5964023 1.6809117 1.6897736 1.7660154 1.8348555 1.8449313 1.8661506 1.8877100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.08000 0.26667 117 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522897 -3.5519818 -3.5446170 -3.5443170 -3.5426396 -3.5409069 -2.9731694 -2.9728217 -2.1773610 -2.1772495 -2.1767381 -2.1766857 -2.1758801 -2.1758612 -2.1758010 -2.1757880 -2.1747696 -2.1747282 -0.4862564 -0.4069247 0.0249060 0.0875635 0.1293814 0.1357922 0.1760246 0.2253756 0.2373416 0.2840458 0.2957275 0.3444070 0.3449960 0.3523093 0.4030342 0.4085847 0.5227842 0.5445713 0.6842449 0.7364844 0.7839710 0.8446060 0.8616154 0.8827062 0.9508067 1.0357991 1.0739775 1.1007676 1.1396705 1.1934563 1.2548825 1.2886295 1.3750331 1.3981857 1.4421391 1.4879865 1.5405428 1.5882076 1.6300403 1.6466728 1.6702392 1.7435027 1.8123772 1.8575038 1.8972036 1.9075064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.08000 0.33333 118 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522902 -3.5519818 -3.5446170 -3.5443165 -3.5426406 -3.5409075 -2.9731684 -2.9728226 -2.1773596 -2.1772308 -2.1767279 -2.1766943 -2.1758887 -2.1758636 -2.1758054 -2.1757961 -2.1747646 -2.1747410 -0.4837182 -0.4113095 0.0356489 0.0834969 0.1287284 0.1345850 0.1760019 0.2279309 0.2390662 0.2893031 0.2971962 0.3441207 0.3445816 0.3537543 0.3880596 0.4045990 0.5121467 0.5355704 0.6994398 0.7366141 0.7829173 0.8417512 0.8715714 0.9093645 0.9674188 1.0071158 1.0615449 1.0781704 1.1457758 1.2046355 1.2691395 1.3243811 1.3532985 1.4026060 1.4214122 1.4796431 1.5606127 1.5934812 1.6171516 1.6374556 1.6789406 1.7248139 1.8018871 1.8330145 1.9071456 1.9289381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1289.743 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 679.864 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.08000 0.40000 119 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522902 -3.5519819 -3.5446173 -3.5443163 -3.5426400 -3.5409079 -2.9731676 -2.9728234 -2.1773661 -2.1772173 -2.1767237 -2.1766973 -2.1758684 -2.1758494 -2.1758121 -2.1757936 -2.1747599 -2.1747259 -0.4815305 -0.4149133 0.0460446 0.0784270 0.1283003 0.1336774 0.1759871 0.2298773 0.2403461 0.2929687 0.3021346 0.3393290 0.3444730 0.3548423 0.3742722 0.4059680 0.5037421 0.5282168 0.7127369 0.7355407 0.7820745 0.8395374 0.8793070 0.9394377 0.9801400 0.9896781 1.0375301 1.0594518 1.1532207 1.2184045 1.2716026 1.3319360 1.3643329 1.4056986 1.4218714 1.4739667 1.5493738 1.5672203 1.5956341 1.6670654 1.7056556 1.7201731 1.7878954 1.8206526 1.8741891 1.9363902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1581.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 628.213 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.08000 0.46667 120 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522903 -3.5519822 -3.5446176 -3.5443164 -3.5426401 -3.5409083 -2.9731671 -2.9728238 -2.1773686 -2.1772180 -2.1767258 -2.1767110 -2.1758706 -2.1758620 -2.1758182 -2.1757965 -2.1747635 -2.1747273 -0.4802385 -0.4169707 0.0539107 0.0735207 0.1280960 0.1331923 0.1759759 0.2309208 0.2410206 0.2939731 0.3102858 0.3303822 0.3444659 0.3554107 0.3688970 0.4068394 0.4991015 0.5241083 0.7217265 0.7333239 0.7816238 0.8383408 0.8847123 0.9672650 0.9696417 1.0020619 1.0118146 1.0442391 1.1587684 1.2314288 1.2643323 1.3193990 1.3868853 1.4156151 1.4441351 1.4690137 1.5169334 1.5236219 1.6163693 1.6917430 1.7012569 1.7403753 1.7691694 1.8253994 1.8459419 1.9273906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.12000 0.00000 121 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522122 -3.5517564 -3.5448451 -3.5444004 -3.5426056 -3.5409373 -2.9731622 -2.9728232 -2.1773195 -2.1772237 -2.1767278 -2.1767089 -2.1758883 -2.1758780 -2.1757997 -2.1757559 -2.1747610 -2.1747170 -0.4883417 -0.3944577 0.0052208 0.0961713 0.1261524 0.1408626 0.1792052 0.2032961 0.2298964 0.2757905 0.2946402 0.3320002 0.3415091 0.3430787 0.4052549 0.4828579 0.5125445 0.5662257 0.6702864 0.7266948 0.8070229 0.8128934 0.8487430 0.8787220 0.9341090 1.0471150 1.0956425 1.1324348 1.1366760 1.1782239 1.1979495 1.2303802 1.3916168 1.4301191 1.4871470 1.5079060 1.5107443 1.5849653 1.6453170 1.6772999 1.6853297 1.7440007 1.8071908 1.8891028 1.9130618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.569 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.12000 0.06667 122 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522116 -3.5517567 -3.5448452 -3.5444007 -3.5426057 -3.5409381 -2.9731620 -2.9728234 -2.1773338 -2.1772229 -2.1767281 -2.1767028 -2.1758903 -2.1758780 -2.1758096 -2.1757683 -2.1747707 -2.1747505 -0.4879218 -0.3952849 0.0068615 0.0957418 0.1259977 0.1405567 0.1791901 0.2040097 0.2303117 0.2761813 0.2947844 0.3321565 0.3415044 0.3432863 0.4055448 0.4728099 0.5175822 0.5644075 0.6690259 0.7291265 0.8101155 0.8135868 0.8513113 0.8780105 0.9350810 1.0479394 1.0976678 1.1189859 1.1343073 1.1698067 1.2166571 1.2349716 1.3946063 1.4265538 1.4851747 1.5048938 1.5200683 1.5660771 1.6315340 1.6756255 1.7235989 1.7504008 1.8062133 1.8735148 1.9097180 1.9730197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1845.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 641.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.12000 0.13333 123 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522120 -3.5517562 -3.5448452 -3.5444007 -3.5426058 -3.5409400 -2.9731614 -2.9728239 -2.1773361 -2.1772283 -2.1767374 -2.1766966 -2.1758937 -2.1758766 -2.1758058 -2.1757698 -2.1747888 -2.1747471 -0.4866991 -0.3976483 0.0116100 0.0944167 0.1256075 0.1397324 0.1791476 0.2060012 0.2314569 0.2773738 0.2952622 0.3325966 0.3415005 0.3438836 0.4064093 0.4533475 0.5213355 0.5598846 0.6686145 0.7341133 0.8115365 0.8225738 0.8581959 0.8761222 0.9387414 1.0504052 1.0871818 1.1038094 1.1284894 1.1645201 1.2414130 1.2497208 1.4018940 1.4178447 1.4778626 1.5061555 1.5142560 1.5675935 1.5970005 1.7050622 1.7341984 1.7815481 1.8082408 1.8505571 1.8962306 1.9263442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.12000 0.20000 124 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522117 -3.5517562 -3.5448450 -3.5444008 -3.5426036 -3.5409399 -2.9731605 -2.9728248 -2.1773400 -2.1772355 -2.1767345 -2.1766945 -2.1758938 -2.1758600 -2.1757986 -2.1757706 -2.1747825 -2.1747335 -0.4847915 -0.4012084 0.0189687 0.0921177 0.1251795 0.1385702 0.1790958 0.2088595 0.2330743 0.2793971 0.2962055 0.3331831 0.3414918 0.3447877 0.4078134 0.4317476 0.5173578 0.5536526 0.6738218 0.7386599 0.8110127 0.8366090 0.8677477 0.8744406 0.9465221 1.0508578 1.0575648 1.1064177 1.1154851 1.1686207 1.2581806 1.2753582 1.3975160 1.4169594 1.4617407 1.4886540 1.5319410 1.5726598 1.5965666 1.7122738 1.7182703 1.7732310 1.8369254 1.8576078 1.8836493 1.8874723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.12000 0.26667 125 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522120 -3.5517564 -3.5448453 -3.5444006 -3.5426035 -3.5409402 -2.9731595 -2.9728257 -2.1773412 -2.1772378 -2.1767372 -2.1767109 -2.1758881 -2.1758666 -2.1758041 -2.1757810 -2.1747643 -2.1747340 -0.4824155 -0.4054434 0.0281706 0.0887605 0.1248862 0.1373047 0.1790393 0.2120391 0.2348188 0.2820901 0.2979260 0.3335920 0.3414850 0.3458497 0.4086649 0.4114896 0.5081985 0.5457085 0.6851413 0.7418017 0.8103586 0.8472304 0.8692912 0.8867917 0.9584147 1.0223665 1.0561788 1.0977135 1.1087003 1.1792699 1.2698892 1.3049806 1.3740671 1.4239497 1.4473737 1.4884118 1.5506118 1.5696243 1.6263401 1.6817467 1.6939537 1.7497152 1.8268850 1.8522926 1.9029384 1.9056625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.12000 0.33333 126 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522123 -3.5517562 -3.5448453 -3.5444003 -3.5426046 -3.5409405 -2.9731585 -2.9728267 -2.1773383 -2.1772066 -2.1767323 -2.1767175 -2.1758806 -2.1758606 -2.1758107 -2.1757903 -2.1747568 -2.1747388 -0.4799109 -0.4096887 0.0382576 0.0843215 0.1248007 0.1361539 0.1789937 0.2149842 0.2363791 0.2849351 0.3010941 0.3331694 0.3414801 0.3468574 0.3911044 0.4121455 0.4979754 0.5371894 0.6995941 0.7435470 0.8101241 0.8500009 0.8682492 0.9103602 0.9698644 0.9984820 1.0475141 1.0834170 1.1125752 1.1918361 1.2710688 1.3401496 1.3467652 1.4246198 1.4527121 1.4952449 1.5580305 1.5890772 1.6290931 1.6418586 1.6802562 1.7289609 1.8104403 1.8307154 1.8951322 1.9481923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.12000 0.40000 127 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522119 -3.5517560 -3.5448456 -3.5444002 -3.5426044 -3.5409407 -2.9731578 -2.9728274 -2.1773335 -2.1772125 -2.1767256 -2.1767121 -2.1758811 -2.1758445 -2.1758176 -2.1758021 -2.1747522 -2.1747311 -0.4777508 -0.4131852 0.0480754 0.0789742 0.1248646 0.1352917 0.1789637 0.2172213 0.2375258 0.2871046 0.3064096 0.3307503 0.3414595 0.3475783 0.3765903 0.4141919 0.4895784 0.5300804 0.7132928 0.7439837 0.8107439 0.8471767 0.8692155 0.9378882 0.9648009 0.9964444 1.0281230 1.0730982 1.1202678 1.2050919 1.2606046 1.3219138 1.3812238 1.4337171 1.4627668 1.5029807 1.5642588 1.5736200 1.5954419 1.6401380 1.6841829 1.7285712 1.7834552 1.8233045 1.8705574 1.9734392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 628.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.12000 0.46667 128 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522127 -3.5517565 -3.5448456 -3.5443999 -3.5426039 -3.5409413 -2.9731574 -2.9728278 -2.1773525 -2.1772149 -2.1767304 -2.1767168 -2.1758757 -2.1758527 -2.1758239 -2.1757959 -2.1747575 -2.1747248 -0.4764743 -0.4151848 0.0556236 0.0738949 0.1249451 0.1348299 0.1789477 0.2184212 0.2381269 0.2881654 0.3129711 0.3259013 0.3414466 0.3478990 0.3690005 0.4154908 0.4848701 0.5260531 0.7221540 0.7434744 0.8118225 0.8436922 0.8705029 0.9545154 0.9669693 0.9922463 1.0151409 1.0655307 1.1269728 1.2177214 1.2466332 1.3069162 1.4193732 1.4394894 1.4807967 1.5060837 1.5298304 1.5478478 1.5972103 1.6577534 1.6720875 1.7483073 1.7699500 1.7981668 1.8674496 1.9750588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.16000 0.00000 129 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520735 -3.5514769 -3.5451289 -3.5445464 -3.5425561 -3.5409837 -2.9731486 -2.9728291 -2.1773170 -2.1772181 -2.1767347 -2.1767100 -2.1759036 -2.1758752 -2.1758308 -2.1757701 -2.1747608 -2.1747169 -0.4829681 -0.3931520 0.0117590 0.0985283 0.1187017 0.1427633 0.1835107 0.1854802 0.2270071 0.2771329 0.2932193 0.3233923 0.3365159 0.3373350 0.4117743 0.4801986 0.4873821 0.5661633 0.6847885 0.7203074 0.8045489 0.8457085 0.8673286 0.9031348 0.9414650 1.0157799 1.0764779 1.1216430 1.1250977 1.1593106 1.1801007 1.2665547 1.3812629 1.4460689 1.5058376 1.5145964 1.5225334 1.5527405 1.6671250 1.6965984 1.7005393 1.7816858 1.8212793 1.9377519 1.9537657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1589.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.16000 0.06667 130 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520733 -3.5514771 -3.5451292 -3.5445462 -3.5425563 -3.5409847 -2.9731485 -2.9728293 -2.1773121 -2.1772154 -2.1767404 -2.1767244 -2.1759012 -2.1758775 -2.1758367 -2.1757837 -2.1747691 -2.1747279 -0.4825574 -0.3939326 0.0132293 0.0979427 0.1187151 0.1424724 0.1834804 0.1863214 0.2273762 0.2772079 0.2935884 0.3234704 0.3366564 0.3373341 0.4121685 0.4657111 0.4983022 0.5643620 0.6796071 0.7258128 0.8073451 0.8462752 0.8687669 0.9031223 0.9422098 1.0175143 1.0762126 1.1068666 1.1280806 1.1446287 1.2057265 1.2698519 1.3857241 1.4400004 1.5033718 1.5093889 1.5280611 1.5444476 1.6582420 1.6877185 1.7446869 1.7802503 1.8189368 1.9194213 1.9434201 1.9816900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.16000 0.13333 131 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520729 -3.5514768 -3.5451285 -3.5445460 -3.5425555 -3.5409858 -2.9731479 -2.9728298 -2.1773024 -2.1772134 -2.1767377 -2.1767056 -2.1758986 -2.1758757 -2.1758183 -2.1757698 -2.1747800 -2.1747381 -0.4813612 -0.3961652 0.0174818 0.0961652 0.1188475 0.1416903 0.1834169 0.1886527 0.2284054 0.2774446 0.2947355 0.3236987 0.3370726 0.3373329 0.4133447 0.4467960 0.5055807 0.5598766 0.6724599 0.7350629 0.8141677 0.8485877 0.8727064 0.9028711 0.9449497 1.0228132 1.0664202 1.0877711 1.1207013 1.1428979 1.2412754 1.2779282 1.3968378 1.4263534 1.4826440 1.5079302 1.5217953 1.5573806 1.6319817 1.7232698 1.7678666 1.7921727 1.8164851 1.8839839 1.9189812 1.9339881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.16000 0.20000 132 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520729 -3.5514767 -3.5451286 -3.5445461 -3.5425536 -3.5409864 -2.9731471 -2.9728306 -2.1773004 -2.1771922 -2.1767323 -2.1767101 -2.1758874 -2.1758587 -2.1758204 -2.1757811 -2.1747559 -2.1747177 -0.4794949 -0.3995366 0.0240640 0.0931922 0.1192546 0.1406012 0.1833307 0.1919835 0.2298467 0.2778647 0.2967538 0.3239961 0.3373145 0.3377020 0.4151712 0.4277597 0.5042277 0.5540358 0.6717616 0.7423771 0.8197913 0.8547817 0.8786610 0.9018282 0.9503508 1.0303180 1.0412548 1.0791715 1.1097319 1.1523239 1.2741139 1.2875191 1.4013696 1.4148125 1.4634762 1.5086473 1.5167764 1.5851847 1.6163761 1.7434380 1.7521797 1.7779186 1.8425966 1.8695346 1.8895864 1.9051587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 666.424 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.351 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.16000 0.26667 133 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520730 -3.5514765 -3.5451285 -3.5445458 -3.5425539 -3.5409862 -2.9731461 -2.9728315 -2.1773030 -2.1771979 -2.1767298 -2.1767081 -2.1758934 -2.1758613 -2.1758102 -2.1757809 -2.1747545 -2.1747241 -0.4771697 -0.4035584 0.0322892 0.0890993 0.1199936 0.1394271 0.1832458 0.1956858 0.2314007 0.2784315 0.2997791 0.3241933 0.3373015 0.3384349 0.4090161 0.4182431 0.4961806 0.5469171 0.6795524 0.7471706 0.8204333 0.8612399 0.8894479 0.9004681 0.9566062 1.0150795 1.0395314 1.0727388 1.1007064 1.1656186 1.2788935 1.3159348 1.3749030 1.4275069 1.4600171 1.5125769 1.5270691 1.6054730 1.6146671 1.7176817 1.7249409 1.7462806 1.8379875 1.8528476 1.9039585 1.9223754 1.9911654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.16000 0.33333 134 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520730 -3.5514766 -3.5451283 -3.5445455 -3.5425540 -3.5409864 -2.9731452 -2.9728324 -2.1773005 -2.1771878 -2.1767281 -2.1767110 -2.1758913 -2.1758472 -2.1758160 -2.1757857 -2.1747472 -2.1747184 -0.4747172 -0.4076027 0.0413323 0.0840395 0.1209346 0.1383606 0.1831739 0.1991264 0.2327793 0.2790694 0.3039419 0.3239832 0.3372899 0.3391392 0.3929463 0.4210050 0.4858532 0.5391020 0.6933567 0.7499884 0.8180160 0.8594050 0.8992926 0.9095889 0.9573214 1.0026560 1.0328580 1.0800931 1.0929012 1.1790430 1.2646592 1.3439853 1.3539222 1.4447245 1.4764048 1.5126314 1.5533039 1.6000084 1.6234469 1.6791872 1.6856293 1.7231584 1.8017189 1.8546559 1.8961073 1.9670206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.16000 0.40000 135 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520734 -3.5514766 -3.5451287 -3.5445456 -3.5425547 -3.5409865 -2.9731445 -2.9728331 -2.1773035 -2.1771992 -2.1767266 -2.1767163 -2.1758805 -2.1758370 -2.1758218 -2.1757978 -2.1747453 -2.1747251 -0.4726005 -0.4109437 0.0502411 0.0782751 0.1218206 0.1375621 0.1831228 0.2017555 0.2337769 0.2796287 0.3091120 0.3228439 0.3372701 0.3396680 0.3802121 0.4237464 0.4769056 0.5323599 0.7086816 0.7511651 0.8147292 0.8518484 0.9013294 0.9321536 0.9505977 0.9977068 1.0223460 1.0850082 1.0962958 1.1913245 1.2445416 1.3164133 1.3963867 1.4645850 1.5036641 1.5139088 1.5722435 1.5832279 1.6158223 1.6364166 1.6585440 1.7283617 1.7677359 1.8395465 1.8926100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.16000 0.46667 136 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520741 -3.5514768 -3.5451293 -3.5445461 -3.5425549 -3.5409863 -2.9731441 -2.9728335 -2.1773066 -2.1772142 -2.1767383 -2.1767156 -2.1758635 -2.1758430 -2.1758200 -2.1758063 -2.1747565 -2.1747230 -0.4713487 -0.4128588 0.0573701 0.0728820 0.1223617 0.1371385 0.1830936 0.2031715 0.2342906 0.2799583 0.3144249 0.3202678 0.3372543 0.3399274 0.3729649 0.4255140 0.4717570 0.5284658 0.7196802 0.7510464 0.8121228 0.8455310 0.9032707 0.9437287 0.9550875 0.9835822 1.0222565 1.0794719 1.1082750 1.2020953 1.2272594 1.2993603 1.4401068 1.4701654 1.5187498 1.5298872 1.5451550 1.5776526 1.6069092 1.6244271 1.6431305 1.7286030 1.7611906 1.8166650 1.8972589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 662.662 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.20000 0.00000 137 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518764 -3.5511480 -3.5454634 -3.5447512 -3.5424939 -3.5410423 -2.9731319 -2.9728369 -2.1772984 -2.1772055 -2.1767495 -2.1767347 -2.1759223 -2.1758849 -2.1758530 -2.1757887 -2.1747571 -2.1747233 -0.4762704 -0.3918165 0.0198491 0.1000239 0.1099146 0.1452231 0.1669395 0.1889498 0.2233240 0.2786789 0.2899212 0.3171778 0.3291236 0.3320555 0.4196604 0.4644546 0.4732788 0.5656509 0.6979240 0.7154404 0.8043992 0.8684384 0.9064240 0.9174786 0.9537606 0.9885222 1.0482708 1.1138806 1.1249697 1.1381255 1.1601103 1.3050780 1.3530238 1.4561418 1.5016000 1.5297957 1.5453571 1.5566360 1.6935057 1.7115272 1.7298721 1.8257599 1.8320517 1.9725588 1.9905252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 690.062 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.859 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.20000 0.06667 138 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518758 -3.5511480 -3.5454637 -3.5447511 -3.5424941 -3.5410415 -2.9731317 -2.9728371 -2.1772981 -2.1772017 -2.1767486 -2.1767375 -2.1759141 -2.1758761 -2.1758592 -2.1757871 -2.1747545 -2.1747217 -0.4758726 -0.3925366 0.0210548 0.0989483 0.1104914 0.1449419 0.1679095 0.1889157 0.2236468 0.2781349 0.2907852 0.3172095 0.3292232 0.3320504 0.4201464 0.4518385 0.4839203 0.5638800 0.6865319 0.7259363 0.8068355 0.8683934 0.9056051 0.9201535 0.9532578 0.9911193 1.0465093 1.1037161 1.1214388 1.1266552 1.1879656 1.3061478 1.3591229 1.4502857 1.4960141 1.5248467 1.5412737 1.5612993 1.6895946 1.7084541 1.7633558 1.8174744 1.8313859 1.9558828 1.9601401 1.9983179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1468.992 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 554.337 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.20000 0.13333 139 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518758 -3.5511480 -3.5454631 -3.5447508 -3.5424926 -3.5410433 -2.9731312 -2.9728376 -2.1772895 -2.1771846 -2.1767415 -2.1767294 -2.1758994 -2.1758707 -2.1758512 -2.1757891 -2.1747523 -2.1747220 -0.4747148 -0.3945996 0.0245373 0.0960682 0.1119688 0.1441933 0.1705631 0.1888300 0.2245416 0.2768622 0.2930438 0.3172845 0.3295102 0.3320360 0.4215588 0.4355528 0.4932434 0.5593954 0.6726755 0.7383632 0.8125916 0.8693345 0.9049402 0.9254773 0.9507281 0.9998011 1.0399002 1.0786366 1.1155843 1.1297490 1.2266591 1.3073686 1.3756084 1.4373549 1.4716534 1.5216216 1.5426988 1.5671337 1.6733560 1.7425494 1.7965826 1.8044926 1.8276482 1.9175604 1.9194818 1.9623628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.20000 0.20000 140 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518754 -3.5511479 -3.5454630 -3.5447505 -3.5424915 -3.5410442 -2.9731304 -2.9728383 -2.1772892 -2.1771866 -2.1767418 -2.1767208 -2.1759013 -2.1758622 -2.1758337 -2.1757770 -2.1747589 -2.1747298 -0.4729081 -0.3977231 0.0299170 0.0919176 0.1140273 0.1431909 0.1743019 0.1887155 0.2257947 0.2753934 0.2962082 0.3173562 0.3299431 0.3320128 0.4195324 0.4243243 0.4948160 0.5538602 0.6659429 0.7468387 0.8166165 0.8747852 0.9039824 0.9298538 0.9467478 1.0138996 1.0299714 1.0576058 1.1088851 1.1400608 1.2639289 1.3052045 1.3961046 1.4154547 1.4624179 1.5031468 1.5604936 1.5774431 1.6631607 1.7671109 1.7710089 1.7925791 1.8473214 1.8772496 1.9052470 1.9360636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.20000 0.26667 141 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518754 -3.5511475 -3.5454625 -3.5447502 -3.5424917 -3.5410439 -2.9731296 -2.9728391 -2.1772662 -2.1771746 -2.1767440 -2.1767234 -2.1758984 -2.1758491 -2.1758291 -2.1757843 -2.1747494 -2.1747160 -0.4706564 -0.4014629 0.0366463 0.0868762 0.1164187 0.1421242 0.1784306 0.1885952 0.2271376 0.2740340 0.3000060 0.3173567 0.3304482 0.3319972 0.4058049 0.4271945 0.4884191 0.5477305 0.6693184 0.7519778 0.8141886 0.8870798 0.8982041 0.9308866 0.9467829 1.0198686 1.0246322 1.0510123 1.1018263 1.1540473 1.2743750 1.3195802 1.3784984 1.4254495 1.4712863 1.5021715 1.5655598 1.5976503 1.6553720 1.7298503 1.7446486 1.7710403 1.8237067 1.8775771 1.9211144 1.9424152 1.9910492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.20000 0.33333 142 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518763 -3.5511478 -3.5454625 -3.5447504 -3.5424917 -3.5410444 -2.9731287 -2.9728399 -2.1772703 -2.1771856 -2.1767444 -2.1767191 -2.1759005 -2.1758427 -2.1758303 -2.1757862 -2.1747475 -2.1747128 -0.4682802 -0.4052399 0.0441052 0.0811921 0.1188210 0.1411697 0.1822707 0.1884961 0.2283224 0.2729503 0.3041870 0.3171373 0.3309459 0.3319748 0.3942283 0.4307021 0.4779409 0.5409562 0.6816150 0.7546856 0.8056500 0.8858157 0.9039788 0.9331508 0.9490372 1.0086671 1.0219238 1.0688540 1.0960976 1.1678650 1.2528067 1.3449960 1.3599060 1.4483555 1.4910574 1.5221602 1.5676841 1.6038254 1.6507876 1.6827066 1.7154305 1.7359781 1.7828563 1.8915877 1.9132291 1.9801764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1764.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 542.843 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.465 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.20000 0.40000 143 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518758 -3.5511475 -3.5454626 -3.5447505 -3.5424923 -3.5410438 -2.9731280 -2.9728406 -2.1772741 -2.1771918 -2.1767409 -2.1767118 -2.1758682 -2.1758332 -2.1758141 -2.1757902 -2.1747412 -2.1747176 -0.4662275 -0.4083717 0.0516644 0.0750972 0.1208179 0.1404552 0.1852265 0.1884277 0.2291733 0.2722215 0.3083465 0.3164843 0.3313458 0.3319638 0.3857356 0.4341054 0.4678794 0.5348454 0.6986988 0.7549437 0.7937431 0.8739397 0.9210650 0.9380101 0.9489493 0.9908855 1.0284130 1.0806264 1.1008473 1.1794131 1.2274341 1.3156810 1.4042534 1.4725584 1.5110861 1.5521769 1.5713967 1.5848220 1.6346068 1.6528751 1.6765454 1.7252004 1.7516219 1.8724546 1.9223686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1944.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 750.341 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.20000 0.46667 144 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518763 -3.5511477 -3.5454631 -3.5447504 -3.5424927 -3.5410443 -2.9731277 -2.9728409 -2.1772741 -2.1771949 -2.1767418 -2.1767166 -2.1758670 -2.1758426 -2.1758225 -2.1758029 -2.1747452 -2.1747209 -0.4650125 -0.4101722 0.0582895 0.0692924 0.1219590 0.1400711 0.1868341 0.1883874 0.2296068 0.2718637 0.3117514 0.3152221 0.3315639 0.3319635 0.3811548 0.4364322 0.4616682 0.5312005 0.7138213 0.7522185 0.7842130 0.8672461 0.9339980 0.9443512 0.9464946 0.9759291 1.0357650 1.0779833 1.1148871 1.1878166 1.2084758 1.2968405 1.4498961 1.4860907 1.5088760 1.5704098 1.5748680 1.5886306 1.6053000 1.6340310 1.6519959 1.7077634 1.7546957 1.8538940 1.9282455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.24000 0.00000 145 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5516222 -3.5507735 -3.5458427 -3.5450112 -3.5424196 -3.5411113 -2.9731124 -2.9728467 -2.1772327 -2.1771658 -2.1767438 -2.1767411 -2.1759323 -2.1758662 -2.1758473 -2.1757878 -2.1747437 -2.1747056 -0.4684160 -0.3907057 0.0291058 0.0984314 0.1005402 0.1482547 0.1513230 0.1954368 0.2189116 0.2802956 0.2855095 0.3124005 0.3212694 0.3257809 0.4288057 0.4444530 0.4626353 0.5642941 0.7102002 0.7142498 0.8061223 0.8875850 0.9202431 0.9533723 0.9549177 0.9769150 1.0195893 1.1059856 1.1152710 1.1419660 1.1439488 1.3183606 1.3344603 1.4722781 1.4746139 1.5514169 1.5610892 1.6002875 1.7181086 1.7340575 1.7651520 1.8362891 1.8697138 1.9772787 1.9789207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.895 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.24000 0.06667 146 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516222 -3.5507743 -3.5458425 -3.5450111 -3.5424194 -3.5411110 -2.9731123 -2.9728468 -2.1772446 -2.1771795 -2.1767578 -2.1767412 -2.1759242 -2.1758673 -2.1758663 -2.1757807 -2.1747483 -2.1746959 -0.4680364 -0.3913515 0.0298884 0.0957215 0.1029961 0.1478516 0.1524849 0.1953938 0.2191861 0.2784903 0.2874597 0.3123980 0.3213398 0.3257708 0.4293103 0.4358588 0.4708451 0.5626491 0.6916026 0.7304202 0.8084481 0.8849723 0.9199220 0.9550978 0.9582129 0.9765347 1.0184368 1.0953796 1.1079647 1.1397920 1.1690660 1.3216718 1.3358996 1.4676057 1.4768609 1.5318135 1.5636792 1.6066403 1.7176816 1.7399660 1.7844799 1.8233534 1.8679060 1.9515871 1.9686798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1171.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.24000 0.13333 147 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516231 -3.5507750 -3.5458425 -3.5450107 -3.5424186 -3.5411127 -2.9731118 -2.9728473 -2.1772510 -2.1771851 -2.1767660 -2.1767455 -2.1759133 -2.1758687 -2.1758552 -2.1757909 -2.1747473 -2.1747062 -0.4669319 -0.3932049 0.0321551 0.0915470 0.1065114 0.1470934 0.1553272 0.1952816 0.2199394 0.2754852 0.2908851 0.3123651 0.3215459 0.3257439 0.4226185 0.4311507 0.4816571 0.5583394 0.6728573 0.7433764 0.8134262 0.8805945 0.9202256 0.9483074 0.9647597 0.9868691 1.0149220 1.0728399 1.1141263 1.1343315 1.2067737 1.3211235 1.3483425 1.4543963 1.4728042 1.5210180 1.5521037 1.6172093 1.7172249 1.7639981 1.7897158 1.8224355 1.8586539 1.9139007 1.9442031 1.9976582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1597.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 648.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.518 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.24000 0.20000 148 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516231 -3.5507747 -3.5458426 -3.5450109 -3.5424178 -3.5411139 -2.9731111 -2.9728479 -2.1772500 -2.1771819 -2.1767627 -2.1767477 -2.1759143 -2.1758736 -2.1758624 -2.1757977 -2.1747601 -2.1747210 -0.4652084 -0.3960208 0.0356863 0.0866187 0.1105711 0.1462229 0.1591349 0.1951330 0.2209908 0.2725066 0.2945316 0.3122954 0.3218530 0.3257056 0.4109191 0.4337530 0.4869613 0.5529827 0.6603790 0.7512756 0.8151779 0.8797227 0.9222487 0.9318352 0.9718781 1.0075919 1.0096933 1.0587282 1.1186224 1.1328921 1.2434350 1.3128205 1.3722824 1.4224236 1.4842334 1.5032453 1.5617430 1.6219344 1.7131990 1.7508043 1.7927198 1.8236693 1.8493128 1.8902735 1.9317430 1.9752713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.432 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.24000 0.26667 149 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516226 -3.5507744 -3.5458427 -3.5450109 -3.5424178 -3.5411138 -2.9731103 -2.9728487 -2.1772636 -2.1771804 -2.1767558 -2.1767322 -2.1759082 -2.1758519 -2.1758443 -2.1757831 -2.1747559 -2.1747217 -0.4630599 -0.3994073 0.0401929 0.0811247 0.1149700 0.1453321 0.1632791 0.1949893 0.2221237 0.2698167 0.2980488 0.3121664 0.3222265 0.3256624 0.4017863 0.4371712 0.4839007 0.5477451 0.6580997 0.7554834 0.8086821 0.8834645 0.9086134 0.9333988 0.9775102 1.0012551 1.0292517 1.0585289 1.1115896 1.1448508 1.2589176 1.3175147 1.3846781 1.4049320 1.4890122 1.5072331 1.5784856 1.6213805 1.7064576 1.7122643 1.7695899 1.8008198 1.8265419 1.8998315 1.9516609 1.9668763 1.9942189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 644.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.24000 0.33333 150 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516221 -3.5507738 -3.5458425 -3.5450110 -3.5424175 -3.5411131 -2.9731096 -2.9728494 -2.1772603 -2.1771774 -2.1767516 -2.1767223 -2.1758876 -2.1758440 -2.1758222 -2.1757846 -2.1747461 -2.1747061 -0.4607914 -0.4028444 0.0453849 0.0752719 0.1192004 0.1445336 0.1671327 0.1948709 0.2231160 0.2675963 0.3011158 0.3119671 0.3225933 0.3256461 0.3958558 0.4409958 0.4744637 0.5423263 0.6668939 0.7564384 0.7949774 0.8831393 0.8994323 0.9424945 0.9749104 0.9994995 1.0403805 1.0760752 1.1038818 1.1588639 1.2395701 1.3446406 1.3602058 1.4320459 1.4955015 1.5324847 1.5834455 1.6177556 1.6731429 1.7017506 1.7388068 1.7563673 1.7946068 1.9311870 1.9346952 1.9888800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 818.750 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.24000 0.40000 151 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516226 -3.5507742 -3.5458431 -3.5450111 -3.5424187 -3.5411135 -2.9731090 -2.9728499 -2.1772626 -2.1771918 -2.1767500 -2.1767192 -2.1758869 -2.1758550 -2.1758145 -2.1757930 -2.1747444 -2.1747164 -0.4588304 -0.4057090 0.0510132 0.0692369 0.1225764 0.1439297 0.1701082 0.1947872 0.2238220 0.2660035 0.3033716 0.3117353 0.3228837 0.3256547 0.3930570 0.4446974 0.4635027 0.5371986 0.6838783 0.7511902 0.7806147 0.8741438 0.9054607 0.9485643 0.9662147 1.0036780 1.0504306 1.0864130 1.1096398 1.1708268 1.2125896 1.3190164 1.3987397 1.4590628 1.5108266 1.5471512 1.5835242 1.6107200 1.6359755 1.6978648 1.7094190 1.7300857 1.7673085 1.9077675 1.9520749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.24000 0.46667 152 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516225 -3.5507742 -3.5458432 -3.5450114 -3.5424192 -3.5411133 -2.9731086 -2.9728503 -2.1772624 -2.1771919 -2.1767524 -2.1767208 -2.1758732 -2.1758590 -2.1758178 -2.1758081 -2.1747446 -2.1747177 -0.4576687 -0.4073616 0.0568364 0.0632221 0.1244637 0.1436057 0.1717364 0.1947440 0.2241832 0.2651745 0.3045601 0.3115716 0.3230423 0.3256729 0.3923617 0.4477857 0.4555040 0.5339991 0.7035189 0.7364485 0.7743514 0.8687898 0.9122058 0.9472709 0.9627852 1.0066128 1.0608169 1.0815271 1.1258368 1.1786297 1.1921696 1.2989018 1.4423073 1.4756643 1.5023796 1.5572397 1.5812748 1.6054675 1.6277465 1.6647761 1.7039737 1.7179040 1.7620468 1.8905381 1.9576376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.28000 0.00000 153 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513175 -3.5503626 -3.5462619 -3.5453239 -3.5423351 -3.5411914 -2.9730908 -2.9728584 -2.1772326 -2.1771794 -2.1767820 -2.1767733 -2.1759561 -2.1758921 -2.1758438 -2.1757825 -2.1747433 -2.1746991 -0.4596210 -0.3901196 0.0386945 0.0909766 0.0918022 0.1424322 0.1518439 0.2028537 0.2138482 0.2809537 0.2818293 0.3074512 0.3134771 0.3186704 0.4277188 0.4385360 0.4502411 0.5616500 0.7171965 0.7217875 0.8094703 0.9080253 0.9129913 0.9423301 0.9740117 0.9820288 1.0103811 1.0970593 1.1017805 1.1343629 1.1748332 1.2818691 1.3462246 1.4485147 1.5064333 1.5762133 1.5806929 1.6408775 1.7375591 1.7671701 1.8001393 1.8328628 1.8955810 1.9392221 1.9509202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 651.466 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.28000 0.06667 154 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513176 -3.5503622 -3.5462621 -3.5453238 -3.5423348 -3.5411910 -2.9730907 -2.9728586 -2.1772369 -2.1771735 -2.1767775 -2.1767707 -2.1759347 -2.1758756 -2.1758622 -2.1757949 -2.1747271 -2.1746988 -0.4592664 -0.3906777 0.0387674 0.0874799 0.0956718 0.1432525 0.1517348 0.2027939 0.2140792 0.2774090 0.2852810 0.3074282 0.3135373 0.3186567 0.4211688 0.4395258 0.4573271 0.5602579 0.6975914 0.7372583 0.8117966 0.8984295 0.9146100 0.9492550 0.9673257 0.9889133 1.0101288 1.0850371 1.1047477 1.1529695 1.1725033 1.2881024 1.3423250 1.4527502 1.5035488 1.5487929 1.5880625 1.6496846 1.7434060 1.7764662 1.7991939 1.8221257 1.8934063 1.9371803 1.9453732 1.9945614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.28000 0.13333 155 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513172 -3.5503621 -3.5462621 -3.5453234 -3.5423345 -3.5411924 -2.9730903 -2.9728589 -2.1772371 -2.1771671 -2.1767744 -2.1767555 -2.1759204 -2.1758772 -2.1758487 -2.1757991 -2.1747360 -2.1747007 -0.4582340 -0.3922827 0.0390945 0.0831803 0.1010411 0.1453836 0.1515310 0.2026553 0.2147118 0.2735062 0.2888635 0.3073245 0.3137028 0.3186173 0.4112399 0.4414498 0.4692336 0.5564653 0.6757271 0.7486653 0.8160005 0.8851775 0.9178271 0.9362558 0.9844023 0.9906902 1.0135513 1.0723314 1.1116842 1.1658260 1.1862077 1.3047308 1.3334551 1.4542044 1.4954547 1.5297389 1.5728177 1.6673552 1.7583732 1.7704173 1.7872711 1.8353197 1.8811054 1.9167575 1.9457266 1.9769720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.28000 0.20000 156 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513171 -3.5503622 -3.5462619 -3.5453234 -3.5423337 -3.5411931 -2.9730897 -2.9728595 -2.1772252 -2.1771665 -2.1767675 -2.1767496 -2.1759201 -2.1758896 -2.1758542 -2.1758050 -2.1747428 -2.1747120 -0.4566233 -0.3947313 0.0399198 0.0782124 0.1075750 0.1477373 0.1518208 0.2024809 0.2155760 0.2697703 0.2919655 0.3071446 0.3139484 0.3185720 0.4033913 0.4442849 0.4783533 0.5514345 0.6581596 0.7547500 0.8151133 0.8756974 0.9126740 0.9288445 0.9805933 1.0127960 1.0232303 1.0676289 1.1226807 1.1560774 1.2197559 1.3135839 1.3393445 1.4305343 1.4983882 1.5205740 1.5685345 1.6720713 1.7340816 1.7598834 1.8012035 1.8380663 1.8644282 1.9158184 1.9444678 1.9755480 1.9955493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.641 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.28000 0.26667 157 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513172 -3.5503620 -3.5462614 -3.5453229 -3.5423333 -3.5411933 -2.9730890 -2.9728601 -2.1772316 -2.1771581 -2.1767668 -2.1767445 -2.1759051 -2.1758784 -2.1758281 -2.1757912 -2.1747363 -2.1747043 -0.4546156 -0.3976920 0.0414660 0.0727585 0.1146465 0.1485239 0.1538747 0.2023221 0.2164928 0.2663722 0.2943246 0.3068987 0.3142358 0.3185443 0.3990514 0.4478147 0.4803205 0.5467519 0.6494359 0.7566988 0.8045401 0.8708197 0.8959490 0.9400805 0.9695218 1.0299876 1.0430832 1.0727210 1.1345922 1.1461309 1.2388119 1.3136416 1.3695643 1.3987547 1.4856318 1.5422366 1.5703500 1.6581717 1.7103118 1.7456406 1.7892181 1.8093130 1.8696466 1.9211601 1.9522777 1.9656988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 955.208 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.28000 0.33333 158 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513167 -3.5503620 -3.5462612 -3.5453231 -3.5423332 -3.5411929 -2.9730883 -2.9728608 -2.1772364 -2.1771600 -2.1767616 -2.1767425 -2.1758934 -2.1758651 -2.1758245 -2.1757875 -2.1747379 -2.1747038 -0.4524957 -0.4007151 0.0438476 0.0671192 0.1212938 0.1482719 0.1567179 0.2021991 0.2172915 0.2635158 0.2957687 0.3066540 0.3145076 0.3185432 0.3986676 0.4514508 0.4742882 0.5427302 0.6525066 0.7527864 0.7888037 0.8671469 0.8873969 0.9430278 0.9676252 1.0416344 1.0608696 1.0908822 1.1295063 1.1531061 1.2277553 1.3348574 1.3659187 1.4080640 1.4818066 1.5592734 1.5718001 1.6351656 1.6926393 1.7273712 1.7707021 1.7801959 1.8462714 1.9374141 1.9488370 1.9747077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.28000 0.40000 159 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513166 -3.5503617 -3.5462617 -3.5453234 -3.5423334 -3.5411928 -2.9730877 -2.9728613 -2.1772378 -2.1771655 -2.1767625 -2.1767304 -2.1758906 -2.1758674 -2.1758084 -2.1757919 -2.1747379 -2.1746962 -0.4506621 -0.4032491 0.0470506 0.0616030 0.1264827 0.1479210 0.1590446 0.2021203 0.2178565 0.2614316 0.2963810 0.3064907 0.3147127 0.3185700 0.4015904 0.4537495 0.4649839 0.5389777 0.6664915 0.7372929 0.7789318 0.8626071 0.8876191 0.9335560 0.9761351 1.0529873 1.0745722 1.1119677 1.1194523 1.1661234 1.2036402 1.3250067 1.3823044 1.4425854 1.4877311 1.5380924 1.5900798 1.6125861 1.6716724 1.7173861 1.7609069 1.7664722 1.8136704 1.9245124 1.9542583 1.9767725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.28000 0.46667 160 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513166 -3.5503620 -3.5462619 -3.5453237 -3.5423352 -3.5411929 -2.9730875 -2.9728615 -2.1772397 -2.1771707 -2.1767619 -2.1767214 -2.1759108 -2.1758752 -2.1758079 -2.1758006 -2.1747432 -2.1747259 -0.4495753 -0.4047177 0.0507792 0.0566780 0.1293273 0.1477164 0.1603195 0.2020816 0.2181450 0.2603226 0.2965183 0.3064266 0.3148198 0.3185971 0.4052083 0.4515910 0.4609080 0.5364868 0.6876846 0.7133751 0.7761712 0.8596937 0.8907004 0.9255176 0.9816278 1.0606210 1.0881017 1.1064323 1.1296558 1.1754579 1.1847574 1.3048037 1.4197565 1.4543322 1.4932055 1.5348700 1.5665664 1.6073201 1.6702070 1.7075602 1.7587033 1.7657642 1.7912773 1.9136671 1.9495973 1.9751138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.32000 0.00000 161 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509644 -3.5499175 -3.5467138 -3.5456835 -3.5422418 -3.5412804 -2.9730676 -2.9728723 -2.1772356 -2.1771735 -2.1767901 -2.1767777 -2.1759591 -2.1759044 -2.1758332 -2.1757879 -2.1747388 -2.1747058 -0.4501516 -0.3903810 0.0465756 0.0786913 0.0861417 0.1398162 0.1559761 0.2082510 0.2110847 0.2767698 0.2831340 0.3010537 0.3066182 0.3110297 0.4143999 0.4342978 0.4523258 0.5572977 0.7235754 0.7325298 0.8144850 0.8994622 0.9297782 0.9368803 0.9603172 0.9638014 1.0260248 1.0840558 1.1201876 1.1346960 1.2167820 1.2482150 1.3448897 1.4274559 1.5546029 1.6008824 1.6037482 1.6744288 1.7493199 1.8069302 1.8114683 1.8364036 1.8427547 1.9074824 1.9568055 1.9846715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.32000 0.06667 162 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509646 -3.5499177 -3.5467135 -3.5456830 -3.5422407 -3.5412799 -2.9730675 -2.9728724 -2.1772389 -2.1771768 -2.1767850 -2.1767698 -2.1759382 -2.1758868 -2.1758506 -2.1757898 -2.1747262 -2.1747032 -0.4498296 -0.3908397 0.0455327 0.0767020 0.0895235 0.1405959 0.1558520 0.2083450 0.2111195 0.2748947 0.2846278 0.3010222 0.3066604 0.3110126 0.4095029 0.4405935 0.4536130 0.5562540 0.7058286 0.7444061 0.8166186 0.8949668 0.9160578 0.9416122 0.9633625 0.9690677 1.0311787 1.0798453 1.1226636 1.1450538 1.2161072 1.2539155 1.3400255 1.4327774 1.5440990 1.5767886 1.6128586 1.6846344 1.7634196 1.7861506 1.8145712 1.8305214 1.8467390 1.9213606 1.9416289 1.9856819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 664.408 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.32000 0.13333 163 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509646 -3.5499182 -3.5467141 -3.5456833 -3.5422417 -3.5412814 -2.9730671 -2.9728727 -2.1772396 -2.1771757 -2.1767966 -2.1767749 -2.1759397 -2.1758975 -2.1758557 -2.1758135 -2.1747407 -2.1747135 -0.4488937 -0.3921623 0.0431971 0.0728417 0.0968577 0.1426798 0.1555228 0.2085956 0.2112100 0.2713590 0.2869608 0.3008722 0.3067567 0.3109670 0.4026324 0.4493342 0.4593390 0.5533013 0.6821925 0.7530644 0.8194123 0.8797390 0.9095365 0.9288622 0.9645245 0.9930293 1.0438388 1.0749756 1.1270685 1.1693963 1.2123774 1.2719284 1.3289003 1.4416137 1.5141699 1.5644009 1.5991784 1.7076012 1.7505179 1.7883724 1.8052866 1.8295009 1.8589441 1.9147991 1.9504275 1.9720461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.32000 0.20000 164 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509638 -3.5499177 -3.5467139 -3.5456828 -3.5422406 -3.5412816 -2.9730666 -2.9728731 -2.1772261 -2.1771618 -2.1767861 -2.1767580 -2.1759253 -2.1758933 -2.1758394 -2.1758039 -2.1747406 -2.1747153 -0.4474334 -0.3941890 0.0408986 0.0680782 0.1059888 0.1454578 0.1550820 0.2089597 0.2113476 0.2675730 0.2887505 0.3005742 0.3069199 0.3109291 0.3986514 0.4541364 0.4694396 0.5490595 0.6605802 0.7563257 0.8153235 0.8645551 0.8938633 0.9363212 0.9545698 1.0240270 1.0592497 1.0757513 1.1335575 1.1935118 1.2083855 1.3006344 1.3168851 1.4353818 1.4927293 1.5494990 1.5955865 1.6889577 1.7464373 1.7777652 1.8094043 1.8367496 1.8720140 1.9113918 1.9373722 1.9792503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 913.568 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.32000 0.26667 165 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509641 -3.5499175 -3.5467136 -3.5456822 -3.5422403 -3.5412822 -2.9730660 -2.9728737 -2.1772239 -2.1771496 -2.1767842 -2.1767444 -2.1759178 -2.1759022 -2.1758227 -2.1757992 -2.1747287 -2.1747067 -0.4456145 -0.3966552 0.0394677 0.0628134 0.1155974 0.1482160 0.1546615 0.2093676 0.2114887 0.2639726 0.2896294 0.3001416 0.3071087 0.3109218 0.3987527 0.4578656 0.4764950 0.5448340 0.6456339 0.7540369 0.8015765 0.8555132 0.8806118 0.9352591 0.9593256 1.0491505 1.0782744 1.0836170 1.1422621 1.1904751 1.2215092 1.3109010 1.3366091 1.4097318 1.4793801 1.5509211 1.5880451 1.6578491 1.7375324 1.7609100 1.8142402 1.8416313 1.8733249 1.8961269 1.9444902 1.9744716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.32000 0.33333 166 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509640 -3.5499172 -3.5467135 -3.5456820 -3.5422399 -3.5412822 -2.9730654 -2.9728742 -2.1772168 -2.1771497 -2.1767760 -2.1767440 -2.1759045 -2.1758920 -2.1758098 -2.1757885 -2.1747318 -2.1746933 -0.4436948 -0.3991911 0.0392330 0.0575102 0.1245018 0.1503442 0.1544127 0.2097565 0.2115969 0.2608742 0.2896367 0.2997146 0.3072868 0.3109482 0.4030612 0.4605242 0.4765815 0.5418240 0.6415365 0.7419799 0.7878988 0.8513242 0.8732367 0.9219623 0.9768130 1.0654728 1.0948214 1.1038653 1.1527523 1.1792873 1.2209104 1.3220416 1.3689315 1.3871495 1.4702271 1.5499826 1.5789203 1.6304962 1.7253223 1.7503468 1.8116598 1.8308833 1.8716159 1.8819292 1.9356948 1.9800377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.32000 0.40000 167 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509629 -3.5499169 -3.5467138 -3.5456828 -3.5422405 -3.5412813 -2.9730650 -2.9728746 -2.1772153 -2.1771476 -2.1767700 -2.1767340 -2.1758993 -2.1758873 -2.1758087 -2.1757918 -2.1747312 -2.1746915 -0.4420347 -0.4013311 0.0401720 0.0526659 0.1315284 0.1516027 0.1543008 0.2100691 0.2116472 0.2585725 0.2891524 0.2994256 0.3074231 0.3109809 0.4106897 0.4586421 0.4735422 0.5396571 0.6497997 0.7191918 0.7819135 0.8490098 0.8711043 0.9096961 0.9906638 1.0812741 1.1052340 1.1260563 1.1633796 1.1684786 1.2063629 1.3301386 1.3654234 1.4195720 1.4644429 1.5322612 1.5714049 1.6093438 1.7135786 1.7503862 1.8117699 1.8225112 1.8662667 1.8713442 1.9076868 1.9694980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.32000 0.46667 168 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509632 -3.5499172 -3.5467142 -3.5456831 -3.5422422 -3.5412817 -2.9730648 -2.9728748 -2.1772327 -2.1771443 -2.1767780 -2.1767334 -2.1759300 -2.1758912 -2.1758109 -2.1758009 -2.1747433 -2.1747267 -0.4410503 -0.4025774 0.0417116 0.0491133 0.1354905 0.1522711 0.1540730 0.2102538 0.2116491 0.2573418 0.2887131 0.2992940 0.3074928 0.3110024 0.4185126 0.4517444 0.4731996 0.5381767 0.6677741 0.6931635 0.7802075 0.8477397 0.8719207 0.9017610 0.9976728 1.0956982 1.1120396 1.1374181 1.1580203 1.1686803 1.1994460 1.3136844 1.3931037 1.4282079 1.4722101 1.5291180 1.5414072 1.6015630 1.7080800 1.7563286 1.8135247 1.8260750 1.8442401 1.8718758 1.8961799 1.9469826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.36000 0.00000 169 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5505689 -3.5494478 -3.5471905 -3.5460824 -3.5421398 -3.5413772 -2.9730433 -2.9728881 -2.1772263 -2.1771667 -2.1767923 -2.1767632 -2.1759185 -2.1759013 -2.1758235 -2.1757863 -2.1747077 -2.1747021 -0.4403254 -0.3918031 0.0491862 0.0656299 0.0874574 0.1394717 0.1606206 0.2022529 0.2199983 0.2730716 0.2840902 0.2934449 0.3007865 0.3032644 0.4044985 0.4217032 0.4647077 0.5509127 0.7320689 0.7420005 0.8214350 0.8871261 0.9319813 0.9367892 0.9497399 0.9522597 1.0195189 1.0769879 1.1218234 1.1850109 1.2050398 1.2722725 1.3388364 1.4155363 1.6033862 1.6198188 1.6374471 1.7008521 1.7471027 1.7557354 1.7968508 1.8449899 1.8457158 1.8949984 1.9428817 1.9564015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.36000 0.06667 170 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505686 -3.5494478 -3.5471902 -3.5460830 -3.5421402 -3.5413776 -2.9730432 -2.9728882 -2.1772132 -2.1771669 -2.1767860 -2.1767619 -2.1759343 -2.1759000 -2.1758358 -2.1757903 -2.1747240 -2.1746996 -0.4400466 -0.3921535 0.0471885 0.0645427 0.0906952 0.1402897 0.1605157 0.2023625 0.2199672 0.2720026 0.2844179 0.2934297 0.3007890 0.3032504 0.4011519 0.4278469 0.4655114 0.5502546 0.7161337 0.7505307 0.8226535 0.8840731 0.9118447 0.9349024 0.9482246 0.9729887 1.0286385 1.0758621 1.1273182 1.1858743 1.2132492 1.2710355 1.3351432 1.4199856 1.5727865 1.6213374 1.6370050 1.7098433 1.7525740 1.7659168 1.7716236 1.8315563 1.8650759 1.9078618 1.9285019 1.9830722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 615.125 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.36000 0.13333 171 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505692 -3.5494473 -3.5471908 -3.5460832 -3.5421395 -3.5413772 -2.9730430 -2.9728885 -2.1772141 -2.1771650 -2.1767945 -2.1767614 -2.1759320 -2.1759016 -2.1758315 -2.1758118 -2.1747264 -2.1747007 -0.4392357 -0.3931672 0.0428532 0.0615021 0.0986666 0.1424700 0.1602286 0.2026671 0.2198826 0.2693718 0.2849591 0.2932753 0.3008009 0.3032226 0.3973999 0.4395817 0.4679879 0.5483229 0.6919835 0.7556658 0.8227575 0.8690000 0.8938541 0.9345934 0.9411124 1.0052628 1.0484469 1.0748285 1.1401971 1.1906260 1.2346362 1.2676099 1.3267374 1.4291614 1.5314517 1.5964602 1.6337356 1.7175327 1.7411442 1.7625683 1.7925534 1.8090321 1.8784395 1.9245636 1.9483694 1.9942583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.36000 0.20000 172 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505690 -3.5494475 -3.5471908 -3.5460832 -3.5421401 -3.5413777 -2.9730426 -2.9728888 -2.1772135 -2.1771640 -2.1767920 -2.1767616 -2.1759297 -2.1759043 -2.1758351 -2.1758054 -2.1747282 -2.1747031 -0.4379724 -0.3947290 0.0384285 0.0571111 0.1087713 0.1453702 0.1598131 0.2031206 0.2197532 0.2660643 0.2851153 0.2927822 0.3008321 0.3032118 0.3971359 0.4514855 0.4723884 0.5453340 0.6675801 0.7548350 0.8151740 0.8511037 0.8789061 0.9276746 0.9500955 1.0372037 1.0707859 1.0781843 1.1536974 1.2012206 1.2577296 1.2693057 1.3181164 1.4328962 1.4962894 1.5681292 1.6203393 1.6847879 1.7480973 1.7674888 1.7865041 1.8264746 1.8941155 1.9361420 1.9454889 1.9977853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.397 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.36000 0.26667 173 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505693 -3.5494478 -3.5471907 -3.5460828 -3.5421399 -3.5413786 -2.9730421 -2.9728893 -2.1772133 -2.1771591 -2.1767957 -2.1767724 -2.1759372 -2.1759153 -2.1758240 -2.1757976 -2.1747272 -2.1747005 -0.4364010 -0.3966429 0.0350136 0.0520906 0.1193099 0.1482552 0.1593339 0.2036414 0.2195932 0.2626777 0.2846778 0.2920087 0.3008901 0.3032343 0.4010876 0.4601660 0.4784311 0.5419849 0.6474471 0.7458466 0.8005468 0.8419253 0.8676479 0.9130079 0.9709141 1.0591748 1.0902741 1.0965987 1.1634305 1.2147374 1.2532998 1.2972165 1.3185993 1.4198748 1.4723945 1.5548093 1.5892546 1.6555848 1.7472699 1.7604547 1.7999585 1.8395632 1.8915526 1.9139321 1.9579633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.36000 0.33333 174 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505683 -3.5494478 -3.5471913 -3.5460829 -3.5421399 -3.5413788 -2.9730416 -2.9728897 -2.1772162 -2.1771513 -2.1767968 -2.1767589 -2.1759405 -2.1759143 -2.1758126 -2.1757973 -2.1747309 -2.1746944 -0.4347451 -0.3986272 0.0329961 0.0471052 0.1290842 0.1505081 0.1588196 0.2041418 0.2194276 0.2596502 0.2836877 0.2912888 0.3009642 0.3032654 0.4090173 0.4638968 0.4832348 0.5396116 0.6360609 0.7259325 0.7904374 0.8380150 0.8605645 0.8988267 0.9908114 1.0720623 1.1058225 1.1277864 1.1691161 1.2211103 1.2462181 1.3091563 1.3487965 1.3952583 1.4567323 1.5463890 1.5642570 1.6214645 1.7458511 1.7696088 1.8036332 1.8344111 1.8703020 1.9072381 1.9708278 1.9917734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.36000 0.40000 175 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505681 -3.5494470 -3.5471913 -3.5460828 -3.5421403 -3.5413785 -2.9730413 -2.9728900 -2.1772104 -2.1771355 -2.1767895 -2.1767470 -2.1759357 -2.1759134 -2.1758086 -2.1757991 -2.1747337 -2.1747077 -0.4333144 -0.4003144 0.0323637 0.0427836 0.1370384 0.1517569 0.1582436 0.2045376 0.2192900 0.2573646 0.2825352 0.2908334 0.3010289 0.3032985 0.4199629 0.4614734 0.4849973 0.5387703 0.6367830 0.6998416 0.7863947 0.8362069 0.8573197 0.8869747 1.0050132 1.0851609 1.1190042 1.1562265 1.1697241 1.2190984 1.2381054 1.3249497 1.3593841 1.3976860 1.4424647 1.5296658 1.5487906 1.5990125 1.7378306 1.7804701 1.8013558 1.8314136 1.8736604 1.8924741 1.9399195 1.9678458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 969.632 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.36000 0.46667 176 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5505672 -3.5494467 -3.5471914 -3.5460831 -3.5421416 -3.5413781 -2.9730411 -2.9728902 -2.1771993 -2.1771387 -2.1767756 -2.1767444 -2.1759377 -2.1758979 -2.1758119 -2.1757966 -2.1747269 -2.1747256 -0.4324662 -0.4013021 0.0326326 0.0399590 0.1419051 0.1520229 0.1577346 0.2047500 0.2192105 0.2561270 0.2817768 0.2906272 0.3010689 0.3033153 0.4311838 0.4539090 0.4856577 0.5385088 0.6485730 0.6749097 0.7851017 0.8354843 0.8568217 0.8796319 1.0118197 1.0958085 1.1292670 1.1636703 1.1726169 1.2186649 1.2337216 1.3240148 1.3672357 1.4040600 1.4469589 1.5123308 1.5337952 1.5923785 1.7298365 1.7840549 1.8012672 1.8423969 1.8756151 1.8891071 1.9120674 1.9434433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.40000 0.00000 177 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5501374 -3.5489592 -3.5476843 -3.5465170 -3.5420337 -3.5414801 -2.9730187 -2.9729060 -2.1772021 -2.1771558 -2.1767874 -2.1767544 -2.1759104 -2.1759098 -2.1758010 -2.1757896 -2.1747020 -2.1746988 -0.4305079 -0.3946437 0.0466209 0.0545054 0.0958577 0.1383533 0.1657373 0.1959921 0.2294159 0.2695547 0.2845642 0.2859968 0.2957425 0.2959647 0.3979377 0.4108080 0.4782059 0.5423677 0.7410755 0.7495711 0.8307536 0.8788278 0.9172233 0.9197423 0.9419513 0.9678425 1.0136034 1.0743060 1.1183048 1.1716885 1.2529224 1.3096330 1.3328181 1.4229026 1.6272107 1.6368471 1.6789649 1.6802043 1.7238164 1.7315066 1.7830871 1.8219958 1.8432896 1.9178190 1.9202322 1.9609571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.40000 0.06667 178 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501372 -3.5489595 -3.5476847 -3.5465168 -3.5420334 -3.5414807 -2.9730186 -2.9729061 -2.1771957 -2.1771643 -2.1767858 -2.1767623 -2.1759109 -2.1759046 -2.1758268 -2.1757856 -2.1747092 -2.1746985 -0.4302837 -0.3948818 0.0444677 0.0536858 0.0987044 0.1393101 0.1656541 0.1960667 0.2293834 0.2690134 0.2836648 0.2863853 0.2956778 0.2959926 0.3961770 0.4161276 0.4789085 0.5420726 0.7275451 0.7546850 0.8296224 0.8756342 0.8970962 0.9267661 0.9387600 0.9837850 1.0239053 1.0752697 1.1208729 1.1785684 1.2545985 1.3090830 1.3323201 1.4244869 1.5934551 1.6437689 1.6609802 1.6925434 1.7132831 1.7505248 1.7653207 1.8215502 1.8640881 1.9083398 1.9469144 1.9735792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.40000 0.13333 179 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501373 -3.5489593 -3.5476847 -3.5465178 -3.5420329 -3.5414802 -2.9730184 -2.9729063 -2.1771981 -2.1771632 -2.1767945 -2.1767638 -2.1759349 -2.1759078 -2.1758277 -2.1758126 -2.1747246 -2.1746995 -0.4296327 -0.3955727 0.0396935 0.0509826 0.1059977 0.1418735 0.1654300 0.1962712 0.2292901 0.2674381 0.2822747 0.2863074 0.2955402 0.2960501 0.3955248 0.4271315 0.4809955 0.5411725 0.7042803 0.7555333 0.8254858 0.8569088 0.8821483 0.9200579 0.9448008 1.0145099 1.0462610 1.0786141 1.1287813 1.1970640 1.2600162 1.3079599 1.3303094 1.4283813 1.5500193 1.6147729 1.6474857 1.6793634 1.7188582 1.7310038 1.7901353 1.8143692 1.9035695 1.9313372 1.9627462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 662.662 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.40000 0.20000 180 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501373 -3.5489596 -3.5476853 -3.5465177 -3.5420339 -3.5414809 -2.9730181 -2.9729065 -2.1772004 -2.1771600 -2.1767980 -2.1767634 -2.1759455 -2.1759150 -2.1758319 -2.1758203 -2.1747271 -2.1747136 -0.4286212 -0.3966439 0.0345329 0.0467756 0.1155228 0.1453072 0.1651015 0.1965759 0.2291552 0.2650598 0.2810108 0.2853091 0.2954040 0.2960927 0.3986633 0.4399716 0.4844108 0.5396578 0.6784450 0.7489252 0.8149913 0.8390601 0.8694226 0.9068117 0.9637009 1.0439469 1.0701351 1.0889368 1.1410610 1.2222399 1.2700662 1.3070974 1.3265649 1.4310841 1.5094646 1.5808643 1.6150807 1.6696949 1.6902053 1.7380029 1.7892471 1.8553910 1.9307422 1.9573628 1.9671100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 656.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.245 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.40000 0.26667 181 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501371 -3.5489594 -3.5476855 -3.5465176 -3.5420340 -3.5414812 -2.9730178 -2.9729068 -2.1772001 -2.1771463 -2.1767963 -2.1767552 -2.1759521 -2.1759168 -2.1758202 -2.1758058 -2.1747327 -2.1746975 -0.4273659 -0.3979675 0.0301671 0.0419144 0.1255662 0.1487726 0.1647198 0.1969280 0.2290036 0.2623066 0.2798154 0.2837712 0.2953217 0.2961242 0.4057927 0.4521148 0.4889518 0.5377351 0.6545131 0.7322810 0.8019804 0.8314972 0.8583900 0.8921468 0.9862706 1.0612674 1.0915376 1.1140347 1.1550766 1.2480616 1.2831356 1.3067931 1.3249444 1.4260685 1.4745870 1.5595071 1.5739580 1.6448370 1.6768486 1.7358891 1.8071444 1.8783241 1.9242869 1.9578354 1.9775213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.40000 0.33333 182 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501370 -3.5489589 -3.5476859 -3.5465183 -3.5420342 -3.5414815 -2.9730174 -2.9729071 -2.1772014 -2.1771479 -2.1768017 -2.1767710 -2.1759424 -2.1759272 -2.1758144 -2.1758023 -2.1747354 -2.1746940 -0.4260473 -0.3993524 0.0271094 0.0371777 0.1349127 0.1515189 0.1643072 0.1972672 0.2288503 0.2596599 0.2784359 0.2824080 0.2952906 0.2961397 0.4163610 0.4605282 0.4937066 0.5361948 0.6368197 0.7073791 0.7947399 0.8277131 0.8506946 0.8784500 1.0061544 1.0712861 1.1101361 1.1472503 1.1667993 1.2685708 1.2915138 1.3026678 1.3403039 1.4089607 1.4469679 1.5382238 1.5524854 1.6072950 1.6805505 1.7304550 1.8303186 1.8500717 1.9281384 1.9515105 1.9811049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 832.429 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.221 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.40000 0.40000 183 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501367 -3.5489595 -3.5476858 -3.5465181 -3.5420345 -3.5414814 -2.9730172 -2.9729074 -2.1772020 -2.1771492 -2.1768050 -2.1767726 -2.1759605 -2.1759242 -2.1758145 -2.1758003 -2.1747305 -2.1747104 -0.4249112 -0.4005409 0.0254801 0.0332368 0.1426068 0.1529822 0.1638768 0.1975412 0.2287322 0.2575833 0.2770005 0.2816332 0.2952881 0.2961472 0.4292686 0.4623744 0.4967660 0.5361521 0.6295460 0.6804864 0.7917147 0.8255737 0.8465486 0.8673751 1.0193049 1.0803630 1.1272627 1.1705531 1.1787457 1.2751094 1.2941032 1.3083838 1.3598668 1.3924646 1.4250671 1.5124062 1.5444189 1.5857956 1.6856593 1.7243686 1.8094554 1.8599828 1.9242187 1.9402207 1.9798531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 631.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.40000 0.46667 184 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5501361 -3.5489590 -3.5476857 -3.5465186 -3.5420347 -3.5414812 -2.9730170 -2.9729075 -2.1772007 -2.1771407 -2.1768001 -2.1767680 -2.1759478 -2.1759174 -2.1758191 -2.1757950 -2.1747287 -2.1747134 -0.4242391 -0.4012419 0.0250057 0.0308217 0.1476487 0.1529455 0.1635450 0.1976935 0.2286678 0.2564395 0.2760853 0.2813134 0.2952984 0.2961486 0.4422070 0.4571474 0.4977392 0.5369491 0.6338496 0.6578484 0.7906457 0.8246460 0.8452570 0.8607122 1.0252105 1.0864012 1.1440826 1.1643979 1.1984031 1.2787493 1.2870378 1.3268003 1.3522656 1.3898956 1.4252436 1.4862223 1.5403555 1.5804887 1.6891884 1.7203342 1.7917149 1.8628182 1.9310890 1.9474375 1.9696690 1.9821203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.44000 0.00000 185 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5496766 -3.5484609 -3.5481888 -3.5469792 -3.5419237 -3.5415882 -2.9729941 -2.9729258 -2.1771883 -2.1771654 -2.1767896 -2.1767719 -2.1759180 -2.1759003 -2.1758004 -2.1757956 -2.1747080 -2.1747029 -0.4210960 -0.3990567 0.0430533 0.0465309 0.1071667 0.1347539 0.1712651 0.1896233 0.2391228 0.2649869 0.2806240 0.2840607 0.2903456 0.2918756 0.3945851 0.4024732 0.4921798 0.5317839 0.7489401 0.7545163 0.8427998 0.8747019 0.9013228 0.9015776 0.9427750 0.9668098 1.0254029 1.0724793 1.1150197 1.1417477 1.3218543 1.3247808 1.3334350 1.4588703 1.5722139 1.6360530 1.6731933 1.7021164 1.7113476 1.7536536 1.7856724 1.7883951 1.8361189 1.9016766 1.9193370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.44000 0.06667 186 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496767 -3.5484611 -3.5481890 -3.5469798 -3.5419235 -3.5415885 -2.9729941 -2.9729259 -2.1771916 -2.1771747 -2.1767866 -2.1767811 -2.1759177 -2.1759093 -2.1758135 -2.1757875 -2.1747115 -2.1747009 -0.4209401 -0.3991833 0.0411216 0.0456466 0.1095227 0.1359493 0.1712090 0.1896619 0.2390919 0.2648084 0.2799448 0.2836848 0.2903282 0.2917857 0.3944307 0.4066779 0.4927828 0.5318049 0.7386752 0.7560506 0.8374268 0.8678091 0.8865202 0.9093797 0.9447324 0.9795607 1.0353083 1.0758763 1.1154409 1.1482587 1.3210021 1.3277573 1.3349838 1.4579336 1.5718264 1.6149416 1.6589293 1.6918030 1.7000139 1.7520282 1.7784376 1.8217526 1.8420487 1.9133244 1.9413176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1845.376 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1845.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 984.201 Mflops Seclr4(Backtransform (CPU)) : 0.040 144.122 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.44000 0.13333 187 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496759 -3.5484608 -3.5481889 -3.5469802 -3.5419231 -3.5415880 -2.9729940 -2.9729260 -2.1771866 -2.1771592 -2.1767996 -2.1767665 -2.1759344 -2.1759113 -2.1758210 -2.1758077 -2.1747319 -2.1747110 -0.4204878 -0.3995521 0.0366669 0.0427890 0.1157270 0.1391662 0.1710571 0.1897673 0.2390080 0.2642400 0.2782345 0.2824960 0.2903086 0.2915357 0.3967363 0.4161518 0.4945534 0.5318256 0.7179702 0.7516366 0.8278515 0.8452393 0.8780166 0.9024976 0.9578022 1.0065961 1.0577801 1.0854548 1.1185174 1.1661849 1.3223135 1.3320257 1.3395128 1.4552532 1.5636909 1.5828853 1.6238164 1.6531781 1.6916798 1.7202330 1.8104711 1.8414768 1.8934007 1.9403831 1.9813343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.799 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.44000 0.20000 188 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496760 -3.5484607 -3.5481886 -3.5469805 -3.5419236 -3.5415881 -2.9729938 -2.9729261 -2.1771903 -2.1771508 -2.1768010 -2.1767711 -2.1759513 -2.1759151 -2.1758210 -2.1758153 -2.1747295 -2.1747104 -0.4197876 -0.4001290 0.0314925 0.0384777 0.1240378 0.1435115 0.1708356 0.1899265 0.2388806 0.2632149 0.2761649 0.2804855 0.2903018 0.2912222 0.4028612 0.4283486 0.4973716 0.5317405 0.6922120 0.7381099 0.8158643 0.8299128 0.8658763 0.8893399 0.9799823 1.0336109 1.0793217 1.1056431 1.1258998 1.1927864 1.3251144 1.3377585 1.3447066 1.4506183 1.5278435 1.5740401 1.5858167 1.6152460 1.6747629 1.6847331 1.8346494 1.8883481 1.9408979 1.9736333 1.9881907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 648.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 580.307 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.44000 0.26667 189 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496755 -3.5484607 -3.5481895 -3.5469804 -3.5419241 -3.5415888 -2.9729935 -2.9729263 -2.1771873 -2.1771509 -2.1768037 -2.1767728 -2.1759485 -2.1759220 -2.1758173 -2.1758158 -2.1747327 -2.1747002 -0.4189246 -0.4008508 0.0267483 0.0336465 0.1328844 0.1480005 0.1705759 0.1901159 0.2387344 0.2617291 0.2743278 0.2779385 0.2903108 0.2909486 0.4125222 0.4415037 0.5010074 0.5314801 0.6659615 0.7154540 0.8055085 0.8234871 0.8539742 0.8750383 1.0032508 1.0526877 1.0971257 1.1371269 1.1379910 1.2245161 1.3256475 1.3441747 1.3509441 1.4422974 1.4889527 1.5455828 1.5668850 1.5974573 1.6330713 1.6722450 1.8617191 1.9128049 1.9589557 1.9823829 1.9870932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 571.096 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.44000 0.33333 190 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496754 -3.5484609 -3.5481895 -3.5469807 -3.5419242 -3.5415892 -2.9729933 -2.9729265 -2.1771892 -2.1771502 -2.1768024 -2.1767736 -2.1759508 -2.1759294 -2.1758117 -2.1757986 -2.1747319 -2.1746947 -0.4180238 -0.4016172 0.0230777 0.0291066 0.1410766 0.1517648 0.1703094 0.1903108 0.2385967 0.2600059 0.2729970 0.2753579 0.2903349 0.2907526 0.4248696 0.4532208 0.5049311 0.5312713 0.6434768 0.6883722 0.8001084 0.8197808 0.8448815 0.8620797 1.0220379 1.0638934 1.1161488 1.1534158 1.1711664 1.2569073 1.3225197 1.3435163 1.3646430 1.4275643 1.4524134 1.5150049 1.5563683 1.5873867 1.6069394 1.6607137 1.8727271 1.8894092 1.9515458 1.9862742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 654.686 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.797 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.44000 0.40000 191 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496760 -3.5484610 -3.5481892 -3.5469806 -3.5419247 -3.5415898 -2.9729932 -2.9729266 -2.1771913 -2.1771492 -2.1768062 -2.1767725 -2.1759616 -2.1759512 -2.1758136 -2.1758070 -2.1747324 -2.1747160 -0.4172525 -0.4022830 0.0207666 0.0254972 0.1477109 0.1541198 0.1700522 0.1904748 0.2384900 0.2584706 0.2721482 0.2733180 0.2903733 0.2906141 0.4384863 0.4602264 0.5079142 0.5318586 0.6290497 0.6623239 0.7976614 0.8174075 0.8393842 0.8519852 1.0334090 1.0711327 1.1360570 1.1661156 1.2013048 1.2838069 1.3205732 1.3398390 1.3786431 1.4080238 1.4220994 1.4904446 1.5508683 1.5690515 1.6111795 1.6497536 1.8348947 1.8873352 1.9481850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1754.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 661.157 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.657 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.44000 0.46667 192 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5496761 -3.5484606 -3.5481894 -3.5469814 -3.5419249 -3.5415889 -2.9729931 -2.9729267 -2.1771929 -2.1771594 -2.1768078 -2.1767895 -2.1759707 -2.1759358 -2.1758295 -2.1757993 -2.1747224 -2.1747182 -0.4167981 -0.4026801 0.0197761 0.0234022 0.1520428 0.1546365 0.1698718 0.1905704 0.2384293 0.2575670 0.2716134 0.2723176 0.2904204 0.2905251 0.4509141 0.4597989 0.5089779 0.5331588 0.6257029 0.6427638 0.7967297 0.8162108 0.8372067 0.8461215 1.0381920 1.0749924 1.1550413 1.1672943 1.2200243 1.2980872 1.3258298 1.3374784 1.3728338 1.3979051 1.4145438 1.4683972 1.5486738 1.5639845 1.6190368 1.6409762 1.8135112 1.8678647 1.9772051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.48000 0.00000 193 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5491928 -3.5486944 -3.5479595 -3.5474636 -3.5418118 -3.5416994 -2.9729702 -2.9729473 -2.1771747 -2.1771673 -2.1767806 -2.1767800 -2.1759297 -2.1759259 -2.1757978 -2.1757970 -2.1747038 -2.1747033 -0.4124907 -0.4050531 0.0411424 0.0421127 0.1184606 0.1280188 0.1771437 0.1832975 0.2487971 0.2578247 0.2793612 0.2814774 0.2885503 0.2894517 0.3942957 0.3969482 0.5061384 0.5195333 0.7542626 0.7561902 0.8572546 0.8704146 0.8881755 0.8903739 0.9483096 0.9572069 1.0469989 1.0650160 1.1140680 1.1210711 1.3261268 1.3265469 1.4041964 1.4756661 1.5328827 1.5864148 1.6896318 1.7050819 1.7245374 1.7548943 1.7756704 1.7917050 1.8443970 1.8735995 1.9448776 1.9844778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 749.594 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.48000 0.06667 194 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491927 -3.5486943 -3.5479597 -3.5474636 -3.5418120 -3.5416995 -2.9729702 -2.9729473 -2.1771768 -2.1771624 -2.1767846 -2.1767812 -2.1759273 -2.1759154 -2.1758121 -2.1758069 -2.1747038 -2.1747035 -0.4124163 -0.4050739 0.0395756 0.0409411 0.1203705 0.1295387 0.1771168 0.1833000 0.2487669 0.2577760 0.2788181 0.2809713 0.2883732 0.2892630 0.3957091 0.3998307 0.5066038 0.5198061 0.7479191 0.7539000 0.8464185 0.8570227 0.8869606 0.8954964 0.9544145 0.9668815 1.0555469 1.0712263 1.1147949 1.1252196 1.3263731 1.3302240 1.4050265 1.4757457 1.5317194 1.5826828 1.6558519 1.6740195 1.7220694 1.7435454 1.7954150 1.8174715 1.8551239 1.8927399 1.9568840 1.9927836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.48000 0.13333 195 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491920 -3.5486940 -3.5479591 -3.5474634 -3.5418110 -3.5416985 -2.9729701 -2.9729473 -2.1771737 -2.1771590 -2.1767929 -2.1767794 -2.1759120 -2.1759098 -2.1758112 -2.1758061 -2.1747193 -2.1747098 -0.4122026 -0.4051363 0.0356782 0.0376277 0.1254729 0.1336232 0.1770445 0.1833132 0.2486872 0.2576389 0.2772292 0.2794691 0.2880186 0.2888133 0.4007309 0.4072653 0.5079531 0.5205810 0.7316158 0.7434198 0.8309728 0.8363949 0.8807274 0.8891510 0.9732751 0.9902872 1.0748576 1.0865590 1.1194547 1.1383568 1.3300888 1.3370527 1.4076212 1.4757604 1.5288498 1.5706945 1.6080821 1.6257543 1.6909219 1.7066117 1.8411757 1.8688302 1.8836920 1.9263938 1.9869897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 641.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.339 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.48000 0.20000 196 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491924 -3.5486939 -3.5479591 -3.5474632 -3.5418118 -3.5416989 -2.9729700 -2.9729474 -2.1771708 -2.1771541 -2.1767972 -2.1767779 -2.1759279 -2.1759126 -2.1758220 -2.1758196 -2.1747313 -2.1747122 -0.4118767 -0.4052409 0.0307596 0.0330365 0.1323935 0.1391729 0.1769381 0.1833350 0.2485588 0.2574027 0.2748312 0.2771225 0.2877129 0.2883325 0.4093912 0.4179848 0.5100463 0.5217144 0.7077545 0.7236734 0.8186002 0.8232764 0.8682680 0.8762734 0.9979008 1.0163937 1.0922013 1.1054750 1.1347290 1.1621289 1.3357357 1.3446307 1.4123205 1.4750167 1.5252820 1.5468120 1.5629203 1.5858819 1.6553048 1.6643876 1.8824624 1.9162705 1.9269529 1.9630318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 654.686 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.866 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.48000 0.26667 197 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491923 -3.5486941 -3.5479600 -3.5474636 -3.5418120 -3.5416998 -2.9729700 -2.9729474 -2.1771794 -2.1771550 -2.1768092 -2.1767803 -2.1759552 -2.1759265 -2.1758279 -2.1758176 -2.1747205 -2.1747118 -0.4114819 -0.4053810 0.0259005 0.0281778 0.1397605 0.1450193 0.1768176 0.1833672 0.2484119 0.2570740 0.2721197 0.2743196 0.2875177 0.2879667 0.4209662 0.4307971 0.5126564 0.5230229 0.6807378 0.6976836 0.8105575 0.8166488 0.8553296 0.8625330 1.0208815 1.0379731 1.1076580 1.1214472 1.1642495 1.1936964 1.3399579 1.3497162 1.4195836 1.4719741 1.5053577 1.5203979 1.5303318 1.5628674 1.6196905 1.6294553 1.9137989 1.9347914 1.9673613 1.9771168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 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) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1754.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 584.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.657 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.04000 0.48000 0.33333 198 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491920 -3.5486951 -3.5479598 -3.5474641 -3.5418129 -3.5417001 -2.9729699 -2.9729475 -2.1771798 -2.1771664 -2.1768078 -2.1768049 -2.1759618 -2.1759473 -2.1758124 -2.1758065 -2.1747269 -2.1747216 -0.4110777 -0.4055404 0.0218370 0.0238436 0.1464619 0.1501674 0.1767081 0.1834129 0.2482618 0.2566671 0.2696292 0.2715944 0.2874106 0.2877318 0.4342456 0.4439896 0.5154313 0.5243669 0.6551001 0.6704937 0.8062390 0.8128546 0.8446457 0.8505527 1.0376455 1.0520177 1.1259866 1.1389217 1.1981586 1.2272741 1.3396510 1.3497485 1.4291171 1.4575838 1.4700077 1.4910291 1.5325712 1.5508001 1.5874672 1.6056040 1.8978533 1.9135448 1.9667559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1629.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 661.157 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.657 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.48000 0.40000 199 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491928 -3.5486944 -3.5479598 -3.5474640 -3.5418128 -3.5417004 -2.9729698 -2.9729475 -2.1771815 -2.1771707 -2.1768092 -2.1767995 -2.1759645 -2.1759603 -2.1758125 -2.1758079 -2.1747273 -2.1747221 -0.4107386 -0.4056879 0.0190067 0.0205907 0.1516530 0.1538471 0.1766217 0.1834648 0.2481420 0.2562571 0.2677905 0.2694320 0.2873602 0.2875914 0.4472762 0.4548928 0.5177544 0.5257856 0.6351182 0.6467025 0.8040453 0.8106062 0.8373900 0.8417035 1.0469911 1.0597065 1.1461725 1.1568907 1.2277102 1.2559742 1.3374867 1.3467004 1.4255969 1.4362584 1.4400414 1.4843224 1.5320623 1.5509100 1.5684637 1.5888034 1.8588752 1.8785657 1.9963522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 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 allocate YL 0.3 MB dimensions 15 613 2 allocate phsc 0.0 MB dimensions 613 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1919.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1919.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 667.671 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.653 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.48000 0.46667 200 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5491927 -3.5486946 -3.5479599 -3.5474640 -3.5418128 -3.5417000 -2.9729698 -2.9729475 -2.1771816 -2.1771739 -2.1768128 -2.1768029 -2.1759801 -2.1759598 -2.1758195 -2.1758145 -2.1747265 -2.1747192 -0.4105419 -0.4057796 0.0175988 0.0188198 0.1547206 0.1555231 0.1765670 0.1835000 0.2480732 0.2559807 0.2668394 0.2682351 0.2873403 0.2875279 0.4569892 0.4600312 0.5189086 0.5270841 0.6249862 0.6311937 0.8031203 0.8095031 0.8339118 0.8368826 1.0507952 1.0630498 1.1625790 1.1671640 1.2442992 1.2714542 1.3410892 1.3469424 1.4008231 1.4103326 1.4469004 1.4817211 1.5284601 1.5561909 1.5648510 1.5781227 1.8360236 1.8552716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1038.891 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.08000 0.00000 201 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5523508 -3.5517416 -3.5448573 -3.5442616 -3.5426202 -3.5409214 -2.9731662 -2.9728214 -2.1773586 -2.1772651 -2.1767552 -2.1766743 -2.1758784 -2.1758493 -2.1757886 -2.1757517 -2.1747774 -2.1747316 -0.4898862 -0.3948063 0.0033432 0.0955522 0.1282854 0.1406423 0.1777151 0.2093467 0.2307639 0.2753664 0.2952568 0.3354147 0.3427848 0.3434848 0.4018360 0.4840250 0.5345808 0.5460514 0.6731382 0.7385441 0.7902273 0.8064608 0.8476288 0.8697424 0.9321119 1.0479295 1.0961576 1.1423685 1.1530864 1.1809914 1.2068123 1.2323418 1.3784385 1.4024664 1.4907812 1.5009047 1.5250206 1.6254202 1.6355911 1.6488357 1.6743998 1.7374132 1.8031398 1.8684651 1.8950192 1.9987113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1171.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.08000 0.06667 202 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523511 -3.5517422 -3.5448576 -3.5442615 -3.5426205 -3.5409231 -2.9731660 -2.9728216 -2.1773510 -2.1772380 -2.1767466 -2.1766830 -2.1758806 -2.1758801 -2.1758216 -2.1757492 -2.1747777 -2.1747465 -0.4894636 -0.3956477 0.0050337 0.0951486 0.1281470 0.1402686 0.1777030 0.2100085 0.2311695 0.2759279 0.2952961 0.3356747 0.3427764 0.3436780 0.4020418 0.4752098 0.5393346 0.5431173 0.6727192 0.7396544 0.7925382 0.8091059 0.8495469 0.8688622 0.9334676 1.0483933 1.0988363 1.1227275 1.1507409 1.1983040 1.2066376 1.2334198 1.3789223 1.4046935 1.4864846 1.5041384 1.5342156 1.5840646 1.6196363 1.6802030 1.6895172 1.7537062 1.8034993 1.8537507 1.8912518 1.9702492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.08000 0.13333 203 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523523 -3.5517415 -3.5448569 -3.5442611 -3.5426206 -3.5409263 -2.9731654 -2.9728221 -2.1773522 -2.1772162 -2.1767473 -2.1766778 -2.1758920 -2.1758792 -2.1758020 -2.1757701 -2.1747922 -2.1747463 -0.4882331 -0.3980492 0.0099285 0.0939062 0.1277895 0.1392793 0.1776779 0.2118533 0.2322799 0.2776734 0.2954193 0.3364063 0.3427761 0.3442247 0.4026590 0.4560152 0.5351507 0.5459023 0.6737256 0.7421070 0.7958537 0.8198185 0.8540102 0.8664804 0.9381054 1.0502833 1.0902820 1.1053885 1.1430526 1.2028780 1.2247227 1.2414226 1.3836236 1.4059938 1.4800600 1.4996150 1.5550642 1.5610245 1.5840093 1.6960556 1.7152709 1.7756948 1.8187872 1.8345242 1.8743159 1.9246383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 696.052 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.08000 0.20000 204 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523515 -3.5517411 -3.5448570 -3.5442613 -3.5426182 -3.5409264 -2.9731645 -2.9728230 -2.1773557 -2.1772283 -2.1767442 -2.1766721 -2.1758888 -2.1758812 -2.1757907 -2.1757801 -2.1747890 -2.1747282 -0.4863137 -0.4016658 0.0175160 0.0917483 0.1273595 0.1378944 0.1776466 0.2145124 0.2338050 0.2807836 0.2956271 0.3373933 0.3427580 0.3450633 0.4037041 0.4336913 0.5240332 0.5471543 0.6797444 0.7445361 0.7973415 0.8391571 0.8583750 0.8635835 0.9468621 1.0519774 1.0595362 1.1113637 1.1275595 1.1991223 1.2527745 1.2564538 1.3940563 1.3988140 1.4710284 1.4767587 1.5543332 1.5771829 1.5880167 1.6950300 1.7043508 1.7665280 1.8389939 1.8560924 1.8630486 1.8895730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.08000 0.26667 205 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523517 -3.5517410 -3.5448574 -3.5442614 -3.5426184 -3.5409269 -2.9731635 -2.9728240 -2.1773573 -2.1772236 -2.1767487 -2.1766876 -2.1758826 -2.1758587 -2.1757989 -2.1757962 -2.1747613 -2.1747205 -0.4839234 -0.4059642 0.0270067 0.0885704 0.1269924 0.1363982 0.1776104 0.2174874 0.2353880 0.2854434 0.2958626 0.3381345 0.3427523 0.3460801 0.4051399 0.4114815 0.5118670 0.5428685 0.6911489 0.7462398 0.7979197 0.8549301 0.8610750 0.8701812 0.9590209 1.0251133 1.0602850 1.1033868 1.1155603 1.2013782 1.2722698 1.2850485 1.3784441 1.4096486 1.4423319 1.4767591 1.5453048 1.6085904 1.6187682 1.6640070 1.6844451 1.7407784 1.8082387 1.8598300 1.9035897 1.9086884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 654.686 Mflops Seclr4(Backtransform (CPU)) : 0.010 593.410 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.08000 0.33333 206 MATRIX SIZE 609 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523519 -3.5517412 -3.5448575 -3.5442642 -3.5426196 -3.5409271 -2.9731625 -2.9728249 -2.1773593 -2.1772250 -2.1767630 -2.1767174 -2.1758929 -2.1758619 -2.1758151 -2.1758052 -2.1747666 -2.1747461 -0.4814042 -0.4102695 0.0374038 0.0843098 0.1267754 0.1350491 0.1775682 0.2202671 0.2367335 0.2918309 0.2960932 0.3375885 0.3427464 0.3471171 0.3918484 0.4068448 0.5005373 0.5360735 0.7052370 0.7469792 0.7981724 0.8532413 0.8623807 0.8986336 0.9712581 0.9991448 1.0635503 1.0731650 1.1199692 1.2099035 1.2808357 1.3219611 1.3536667 1.4229280 1.4276482 1.4781975 1.5525711 1.6119413 1.6216908 1.6515889 1.6770502 1.7195965 1.7906092 1.8373944 1.9249185 1.9355880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.08000 0.40000 207 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523516 -3.5517407 -3.5448576 -3.5442635 -3.5426186 -3.5409273 -2.9731617 -2.9728257 -2.1773530 -2.1772045 -2.1767374 -2.1767115 -2.1758688 -2.1758451 -2.1758172 -2.1757936 -2.1747593 -2.1747265 -0.4792318 -0.4138118 0.0474982 0.0791010 0.1266994 0.1340446 0.1775502 0.2224080 0.2376751 0.2962858 0.2998267 0.3340563 0.3427421 0.3479915 0.3776610 0.4085040 0.4917027 0.5298394 0.7185045 0.7466091 0.7982899 0.8506813 0.8631523 0.9313237 0.9702729 0.9911275 1.0398256 1.0630271 1.1267108 1.2230922 1.2761505 1.3273192 1.3633426 1.4325053 1.4349117 1.4801204 1.5688471 1.5698842 1.5794633 1.6763938 1.6876036 1.7256088 1.7790885 1.8296594 1.8954321 1.9261965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.08000 0.46667 208 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523517 -3.5517407 -3.5448576 -3.5442636 -3.5426187 -3.5409274 -2.9731613 -2.9728261 -2.1773541 -2.1772052 -2.1767353 -2.1767142 -2.1758699 -2.1758430 -2.1758205 -2.1757966 -2.1747607 -2.1747278 -0.4779483 -0.4158363 0.0551989 0.0741089 0.1266923 0.1335118 0.1775404 0.2235655 0.2381498 0.2963883 0.3078193 0.3277656 0.3427402 0.3484831 0.3709366 0.4095707 0.4868081 0.5262171 0.7272842 0.7454014 0.7983378 0.8492208 0.8636931 0.9604551 0.9642127 0.9966423 1.0065501 1.0607754 1.1326796 1.2382070 1.2628149 1.3130133 1.3894664 1.4474431 1.4514324 1.4833869 1.5273923 1.5379430 1.5957973 1.6563126 1.7156834 1.7484454 1.7679199 1.8393657 1.8656275 1.8976186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1773.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 616.743 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.12000 0.00000 209 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523488 -3.5514466 -3.5451523 -3.5442708 -3.5425851 -3.5409541 -2.9731564 -2.9728254 -2.1773092 -2.1771774 -2.1767202 -2.1767014 -2.1758794 -2.1758422 -2.1758040 -2.1757474 -2.1747452 -2.1747328 -0.4859757 -0.3936875 0.0081161 0.0978774 0.1228856 0.1421621 0.1804823 0.1960639 0.2287795 0.2763384 0.2954850 0.3258452 0.3381413 0.3399454 0.4049326 0.4844784 0.5125572 0.5416412 0.6919348 0.7407336 0.7905488 0.8209414 0.8590228 0.8922256 0.9354205 1.0164579 1.0757468 1.1353419 1.1547592 1.1660775 1.2163801 1.2473881 1.3765680 1.4036767 1.4923264 1.5057499 1.5406551 1.6043269 1.6294857 1.6750195 1.6930363 1.7586935 1.8144926 1.9094349 1.9191110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 638.692 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.12000 0.06667 210 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523498 -3.5514475 -3.5451525 -3.5442701 -3.5425853 -3.5409560 -2.9731562 -2.9728256 -2.1773264 -2.1771789 -2.1767310 -2.1767070 -2.1758950 -2.1758785 -2.1758305 -2.1757643 -2.1747589 -2.1747469 -0.4855592 -0.3944969 0.0097036 0.0973781 0.1228630 0.1417586 0.1804683 0.1968090 0.2291449 0.2768299 0.2955543 0.3260532 0.3382677 0.3399489 0.4051837 0.4741607 0.5174586 0.5411508 0.6894011 0.7434259 0.7950330 0.8210948 0.8597014 0.8914305 0.9375005 1.0178140 1.0755022 1.1146862 1.1542700 1.1822757 1.2167577 1.2517543 1.3756409 1.4066254 1.4928849 1.5061206 1.5409653 1.5791395 1.6330806 1.6733621 1.7174684 1.7700416 1.8135654 1.8916889 1.9115940 1.9762388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 839.424 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.12000 0.13333 211 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523498 -3.5514479 -3.5451522 -3.5442702 -3.5425846 -3.5409588 -2.9731556 -2.9728261 -2.1773283 -2.1771919 -2.1767335 -2.1767061 -2.1758934 -2.1758757 -2.1758292 -2.1757591 -2.1747784 -2.1747471 -0.4843464 -0.3968104 0.0142976 0.0958671 0.1228628 0.1406838 0.1804327 0.1988735 0.2301404 0.2783491 0.2957926 0.3266480 0.3386365 0.3399506 0.4059628 0.4548323 0.5177345 0.5428007 0.6856914 0.7487521 0.8078540 0.8216644 0.8608306 0.8891896 0.9434350 1.0226008 1.0659368 1.0953420 1.1455055 1.1932355 1.2306003 1.2633598 1.3766022 1.4101455 1.4859475 1.5012793 1.5434686 1.5744607 1.6001211 1.7087028 1.7315993 1.7837785 1.8274186 1.8617236 1.8871485 1.9310442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.12000 0.20000 212 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523505 -3.5514471 -3.5451527 -3.5442706 -3.5425832 -3.5409595 -2.9731548 -2.9728270 -2.1773388 -2.1772090 -2.1767340 -2.1767012 -2.1759026 -2.1758862 -2.1758124 -2.1757886 -2.1747785 -2.1747403 -0.4824542 -0.4002987 0.0214164 0.0933112 0.1229688 0.1392189 0.1803820 0.2018225 0.2314760 0.2809826 0.2962645 0.3274598 0.3391989 0.3399545 0.4072612 0.4337396 0.5092565 0.5446966 0.6866768 0.7534831 0.8205190 0.8290180 0.8612336 0.8860271 0.9517060 1.0303007 1.0420409 1.0922054 1.1284716 1.1939779 1.2582537 1.2784853 1.3828876 1.4060689 1.4631453 1.4956931 1.5613338 1.5750955 1.5953950 1.7199623 1.7281383 1.7660987 1.8374379 1.8653813 1.8724093 1.9036883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 632.369 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.12000 0.26667 213 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523503 -3.5514470 -3.5451527 -3.5442707 -3.5425829 -3.5409594 -2.9731538 -2.9728279 -2.1773367 -2.1772089 -2.1767311 -2.1767044 -2.1758897 -2.1758552 -2.1758074 -2.1757919 -2.1747510 -2.1747185 -0.4800969 -0.4044525 0.0303211 0.0896968 0.1232525 0.1376662 0.1803330 0.2050950 0.2328247 0.2846629 0.2971393 0.3281753 0.3397559 0.3400955 0.4087816 0.4134091 0.4977637 0.5423686 0.6945223 0.7567933 0.8217223 0.8465368 0.8646608 0.8839052 0.9593860 1.0118320 1.0482285 1.0903395 1.1051823 1.1980348 1.2821601 1.2981487 1.3783146 1.4071362 1.4455727 1.4930897 1.5629741 1.5886692 1.6236359 1.6932220 1.7080794 1.7362150 1.8105760 1.8639973 1.9003849 1.9314308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 615.835 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.12000 0.33333 214 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523501 -3.5514468 -3.5451526 -3.5442707 -3.5425830 -3.5409594 -2.9731528 -2.9728288 -2.1773238 -2.1772094 -2.1767292 -2.1767050 -2.1758827 -2.1758544 -2.1758127 -2.1757939 -2.1747462 -2.1747252 -0.4776112 -0.4086215 0.0400932 0.0850575 0.1236756 0.1362865 0.1802925 0.2081361 0.2339201 0.2887692 0.2990494 0.3281966 0.3398652 0.3406733 0.3945087 0.4114446 0.4864937 0.5370027 0.7072950 0.7587711 0.8224390 0.8470759 0.8726507 0.8965793 0.9621245 0.9933535 1.0568134 1.0778244 1.0948993 1.2065974 1.2836343 1.3321026 1.3548454 1.4228565 1.4479715 1.4931266 1.5595557 1.6091718 1.6427671 1.6546600 1.6752063 1.7190930 1.7997743 1.8468123 1.9147805 1.9583009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.12000 0.40000 215 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523499 -3.5514465 -3.5451527 -3.5442705 -3.5425833 -3.5409598 -2.9731521 -2.9728295 -2.1773126 -2.1772065 -2.1767256 -2.1767059 -2.1758926 -2.1758424 -2.1758138 -2.1757920 -2.1747429 -2.1747248 -0.4754666 -0.4120592 0.0496411 0.0795840 0.1241072 0.1352711 0.1802646 0.2104633 0.2346401 0.2917043 0.3031857 0.3266728 0.3398720 0.3411864 0.3803798 0.4135780 0.4774773 0.5315228 0.7209869 0.7595334 0.8234709 0.8407407 0.8719229 0.9266810 0.9560712 0.9878059 1.0339621 1.0738204 1.1043104 1.2189121 1.2713932 1.3267975 1.3744576 1.4392419 1.4669869 1.4969020 1.5587073 1.5880069 1.6043383 1.6451643 1.6797076 1.7316745 1.7966977 1.8375809 1.8805769 1.9560356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.12000 0.46667 216 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523499 -3.5514459 -3.5451532 -3.5442705 -3.5425836 -3.5409594 -2.9731516 -2.9728299 -2.1773112 -2.1771975 -2.1767107 -2.1767058 -2.1758737 -2.1758374 -2.1758145 -2.1757961 -2.1747464 -2.1747166 -0.4741987 -0.4140271 0.0570736 0.0744086 0.1243845 0.1347408 0.1802482 0.2117203 0.2349816 0.2928506 0.3083743 0.3236348 0.3398708 0.3414443 0.3726911 0.4150208 0.4723877 0.5282102 0.7304792 0.7593643 0.8251142 0.8344630 0.8710102 0.9494623 0.9598398 0.9848478 1.0050251 1.0720768 1.1151022 1.2335508 1.2547103 1.3107252 1.4066373 1.4497569 1.4894194 1.5074647 1.5336703 1.5618773 1.5913489 1.6184472 1.7050313 1.7547270 1.7910320 1.8316309 1.8562076 1.9344919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.00000 217 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522852 -3.5511042 -3.5454994 -3.5443448 -3.5425373 -3.5410010 -2.9731431 -2.9728311 -2.1773149 -2.1771765 -2.1767396 -2.1767355 -2.1759098 -2.1758587 -2.1758579 -2.1757728 -2.1747496 -2.1747301 -0.4806223 -0.3923224 0.0146357 0.1004780 0.1157981 0.1440882 0.1794357 0.1844507 0.2259995 0.2775794 0.2936970 0.3174715 0.3322230 0.3359704 0.4094440 0.4814618 0.4873499 0.5412594 0.7083412 0.7359200 0.7919337 0.8476760 0.8779560 0.9140943 0.9430507 0.9882291 1.0468141 1.1354570 1.1404145 1.1571248 1.2038024 1.2804188 1.3643033 1.4131677 1.4972697 1.5262817 1.5460368 1.5704810 1.6514477 1.7029320 1.7149739 1.7919958 1.8222768 1.9402600 1.9599331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.06667 218 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522848 -3.5511043 -3.5454989 -3.5443442 -3.5425368 -3.5410011 -2.9731429 -2.9728313 -2.1773014 -2.1771687 -2.1767354 -2.1767260 -2.1759010 -2.1758780 -2.1758434 -2.1757662 -2.1747467 -2.1747384 -0.4802148 -0.3930865 0.0160591 0.0997263 0.1160667 0.1436580 0.1803066 0.1844340 0.2263327 0.2778021 0.2939719 0.3176280 0.3323227 0.3359745 0.4097703 0.4669024 0.4977778 0.5406805 0.7016513 0.7426615 0.7954227 0.8472605 0.8776971 0.9141432 0.9447424 0.9906592 1.0449926 1.1103889 1.1525277 1.1641352 1.2083677 1.2838060 1.3670647 1.4118407 1.4977921 1.5217882 1.5406844 1.5706426 1.6553146 1.6826050 1.7502028 1.7950121 1.8193059 1.9280192 1.9412457 1.9743097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 615.835 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.16000 0.13333 219 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522846 -3.5511044 -3.5454983 -3.5443440 -3.5425361 -3.5410034 -2.9731424 -2.9728318 -2.1772920 -2.1771694 -2.1767300 -2.1767169 -2.1758985 -2.1758699 -2.1758373 -2.1757595 -2.1747671 -2.1747392 -0.4790288 -0.3952734 0.0201741 0.0975603 0.1168168 0.1425376 0.1826687 0.1843995 0.2272271 0.2784749 0.2948125 0.3180547 0.3326013 0.3359686 0.4107292 0.4483592 0.5020923 0.5409587 0.6918533 0.7530926 0.8060287 0.8460542 0.8769259 0.9136291 0.9480045 0.9993967 1.0373192 1.0889375 1.1427725 1.1750899 1.2289850 1.2920244 1.3720415 1.4103883 1.4842715 1.5173551 1.5442555 1.5730990 1.6292296 1.7146791 1.7693811 1.7877597 1.8350722 1.8931971 1.9117235 1.9385514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.20000 220 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522851 -3.5511044 -3.5454983 -3.5443441 -3.5425342 -3.5410041 -2.9731415 -2.9728326 -2.1772898 -2.1771739 -2.1767292 -2.1767162 -2.1758923 -2.1758730 -2.1758298 -2.1757766 -2.1747480 -2.1747210 -0.4771779 -0.3985783 0.0265437 0.0941905 0.1179305 0.1410594 0.1842706 0.1860608 0.2284125 0.2795923 0.2963492 0.3186687 0.3330336 0.3359541 0.4122779 0.4297544 0.4965706 0.5425551 0.6874090 0.7608786 0.8215202 0.8455415 0.8756336 0.9119147 0.9496624 1.0108609 1.0279768 1.0757302 1.1264207 1.1804475 1.2596885 1.3002232 1.3762288 1.4074533 1.4656153 1.5209431 1.5475990 1.5890736 1.6111207 1.7431742 1.7563514 1.7646210 1.8406719 1.8823754 1.8926397 1.9241145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.26667 221 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522851 -3.5511037 -3.5454985 -3.5443441 -3.5425342 -3.5410044 -2.9731406 -2.9728335 -2.1772889 -2.1771800 -2.1767275 -2.1767097 -2.1758982 -2.1758539 -2.1758161 -2.1757855 -2.1747368 -2.1747155 -0.4748714 -0.4025246 0.0345067 0.0898230 0.1192761 0.1395487 0.1842182 0.1896926 0.2295824 0.2810172 0.2987565 0.3192886 0.3335646 0.3359309 0.4109055 0.4156391 0.4859379 0.5417032 0.6913188 0.7658016 0.8282647 0.8554023 0.8746912 0.9096145 0.9487526 1.0015080 1.0424022 1.0676731 1.1068298 1.1876657 1.2822635 1.3115452 1.3746096 1.4061158 1.4588659 1.5234169 1.5616259 1.5941626 1.6187768 1.7186917 1.7324085 1.7380273 1.8282791 1.8742954 1.9043752 1.9482997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.361 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.33333 222 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522855 -3.5511041 -3.5454985 -3.5443438 -3.5425345 -3.5410044 -2.9731397 -2.9728343 -2.1772970 -2.1771938 -2.1767254 -2.1767043 -2.1758993 -2.1758484 -2.1758183 -2.1757931 -2.1747416 -2.1747211 -0.4724381 -0.4064980 0.0432724 0.0846223 0.1206609 0.1382377 0.1841654 0.1930503 0.2304949 0.2824779 0.3022051 0.3196365 0.3340863 0.3359099 0.3958513 0.4177010 0.4744626 0.5377725 0.7026476 0.7687192 0.8221345 0.8631813 0.8864070 0.9093135 0.9454031 0.9917791 1.0412135 1.0798083 1.0886135 1.1973346 1.2751750 1.3416584 1.3586933 1.4202017 1.4698839 1.5233088 1.5815699 1.5890149 1.6354572 1.6711649 1.6913902 1.7233330 1.8330279 1.8517290 1.9056875 1.9675993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.40000 223 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522853 -3.5511038 -3.5454985 -3.5443438 -3.5425351 -3.5410040 -2.9731390 -2.9728350 -2.1772934 -2.1771936 -2.1767206 -2.1767058 -2.1758822 -2.1758301 -2.1758169 -2.1757955 -2.1747367 -2.1747223 -0.4703370 -0.4097837 0.0519542 0.0788075 0.1218303 0.1372856 0.1841267 0.1956105 0.2310596 0.2836371 0.3064775 0.3193292 0.3344850 0.3358940 0.3835641 0.4205264 0.4648106 0.5331079 0.7175913 0.7700002 0.8117478 0.8599413 0.9004606 0.9222948 0.9408765 0.9864225 1.0239316 1.0718115 1.1057048 1.2090066 1.2576314 1.3285293 1.3881504 1.4411327 1.4918773 1.5243382 1.5669381 1.6015938 1.6253896 1.6356915 1.6613031 1.7346969 1.8187414 1.8433066 1.8822251 1.9889380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.16000 0.46667 224 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522854 -3.5511037 -3.5454991 -3.5443438 -3.5425350 -3.5410043 -2.9731386 -2.9728354 -2.1772893 -2.1772006 -2.1767180 -2.1767112 -2.1758790 -2.1758425 -2.1758135 -2.1757957 -2.1747405 -2.1747164 -0.4690940 -0.4116687 0.0590342 0.0733243 0.1225061 0.1367857 0.1841059 0.1969921 0.2313099 0.2842680 0.3102746 0.3182692 0.3346769 0.3358789 0.3765650 0.4225691 0.4591078 0.5301160 0.7297931 0.7697386 0.8027984 0.8572937 0.9027418 0.9377095 0.9474480 0.9775204 1.0094365 1.0636316 1.1223513 1.2217885 1.2403040 1.3116372 1.4271403 1.4518710 1.5023915 1.5389934 1.5505123 1.5845377 1.6013350 1.6116826 1.6783321 1.7525231 1.7930093 1.8368843 1.8768515 1.9816423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.528 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.20000 0.00000 225 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521577 -3.5507175 -3.5458908 -3.5444807 -3.5424764 -3.5410581 -2.9731267 -2.9728387 -2.1772769 -2.1771737 -2.1767433 -2.1767407 -2.1759219 -2.1758725 -2.1758538 -2.1757736 -2.1747473 -2.1747208 -0.4739510 -0.3909102 0.0226885 0.1022431 0.1074394 0.1464816 0.1618992 0.1895946 0.2224528 0.2789890 0.2891908 0.3120359 0.3259796 0.3309301 0.4152497 0.4641555 0.4743230 0.5407993 0.7226113 0.7306313 0.7955895 0.8687531 0.9146723 0.9207914 0.9521313 0.9756207 1.0167780 1.1195573 1.1368541 1.1544468 1.1822189 1.3172885 1.3412117 1.4281942 1.5119259 1.5276986 1.5492036 1.5664194 1.6853382 1.7278341 1.7388995 1.8230009 1.8366103 1.9598600 1.9715848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.20000 0.06667 226 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521578 -3.5507179 -3.5458900 -3.5444802 -3.5424755 -3.5410579 -2.9731265 -2.9728388 -2.1772813 -2.1771670 -2.1767434 -2.1767322 -2.1759150 -2.1758673 -2.1758556 -2.1757670 -2.1747431 -2.1747121 -0.4735566 -0.3916158 0.0238549 0.1004718 0.1087981 0.1459680 0.1629690 0.1895677 0.2227494 0.2785518 0.2900178 0.3121233 0.3260601 0.3309304 0.4156293 0.4525170 0.4835841 0.5397929 0.7082125 0.7445729 0.7983122 0.8660888 0.9131217 0.9225793 0.9557063 0.9765898 1.0157905 1.1019952 1.1492539 1.1529613 1.1889254 1.3174339 1.3495551 1.4231893 1.5027731 1.5213337 1.5615753 1.5674955 1.6889159 1.7011542 1.7780330 1.8088431 1.8411579 1.9480803 1.9602994 1.9973884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 632.369 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.20000 0.13333 227 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521577 -3.5507182 -3.5458900 -3.5444801 -3.5424748 -3.5410594 -2.9731260 -2.9728393 -2.1772748 -2.1771688 -2.1767424 -2.1767315 -2.1758972 -2.1758654 -2.1758461 -2.1757699 -2.1747350 -2.1747126 -0.4724090 -0.3936381 0.0272219 0.0968638 0.1112362 0.1447457 0.1657469 0.1894880 0.2235372 0.2775738 0.2921679 0.3123477 0.3262884 0.3309147 0.4167501 0.4367480 0.4905675 0.5385249 0.6929698 0.7585526 0.8068330 0.8600111 0.9102025 0.9263843 0.9541693 0.9882441 1.0137500 1.0811675 1.1399729 1.1616746 1.2126951 1.3180919 1.3683905 1.4110682 1.4812633 1.5290249 1.5614013 1.5767072 1.6649806 1.7281682 1.7775359 1.8082771 1.8552529 1.9175231 1.9437469 1.9575692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.20000 0.20000 228 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521579 -3.5507184 -3.5458899 -3.5444801 -3.5424734 -3.5410608 -2.9731252 -2.9728400 -2.1772716 -2.1771771 -2.1767422 -2.1767292 -2.1758989 -2.1758716 -2.1758533 -2.1757836 -2.1747513 -2.1747265 -0.4706178 -0.3967021 0.0324235 0.0923896 0.1139226 0.1433009 0.1694475 0.1893859 0.2245837 0.2765606 0.2951928 0.3126577 0.3266430 0.3308901 0.4182541 0.4219419 0.4883701 0.5393127 0.6835385 0.7676857 0.8186514 0.8550927 0.9068539 0.9306056 0.9439032 1.0024345 1.0196387 1.0641140 1.1262356 1.1677862 1.2444423 1.3157752 1.3822758 1.4035229 1.4743602 1.5247194 1.5663807 1.5892103 1.6472129 1.7394926 1.7655140 1.7994394 1.8600420 1.8979529 1.9292940 1.9408304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1944.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.20000 0.26667 229 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521576 -3.5507178 -3.5458896 -3.5444798 -3.5424734 -3.5410603 -2.9731244 -2.9728408 -2.1772556 -2.1771801 -2.1767338 -2.1767195 -2.1758968 -2.1758409 -2.1758342 -2.1757822 -2.1747338 -2.1747071 -0.4683848 -0.4003741 0.0389314 0.0872826 0.1166995 0.1419231 0.1733826 0.1892879 0.2256068 0.2757805 0.2988129 0.3129675 0.3270884 0.3308652 0.4077481 0.4214423 0.4790382 0.5398800 0.6830436 0.7728757 0.8204032 0.8625494 0.9014286 0.9314664 0.9372679 1.0034464 1.0294859 1.0629623 1.1106551 1.1758956 1.2674951 1.3152009 1.3768261 1.4121474 1.4806761 1.5274510 1.5708303 1.6060786 1.6334834 1.7029362 1.7640316 1.7756298 1.8526416 1.8751090 1.9274560 1.9551157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 597.005 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.20000 0.33333 230 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521588 -3.5507177 -3.5458896 -3.5444800 -3.5424738 -3.5410609 -2.9731235 -2.9728416 -2.1772540 -2.1771933 -2.1767335 -2.1767176 -2.1759111 -2.1758423 -2.1758292 -2.1757920 -2.1747417 -2.1747126 -0.4660279 -0.4040864 0.0461557 0.0816638 0.1193247 0.1407711 0.1769631 0.1892028 0.2263833 0.2753122 0.3027602 0.3131186 0.3275429 0.3308398 0.3964894 0.4245864 0.4672108 0.5378244 0.6919852 0.7753442 0.8083041 0.8827798 0.8930273 0.9283317 0.9400650 1.0039857 1.0167934 1.0832600 1.0986888 1.1860350 1.2592848 1.3361982 1.3670906 1.4229469 1.4972945 1.5447416 1.5751244 1.6029570 1.6343290 1.6666635 1.7323611 1.7454274 1.8355363 1.8747252 1.9214688 1.9695555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.20000 0.40000 231 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521587 -3.5507177 -3.5458899 -3.5444799 -3.5424746 -3.5410607 -2.9731229 -2.9728422 -2.1772490 -2.1771846 -2.1767310 -2.1767186 -2.1758888 -2.1758430 -2.1758183 -2.1757968 -2.1747332 -2.1747169 -0.4639911 -0.4071679 0.0535176 0.0756675 0.1214419 0.1399423 0.1796867 0.1891443 0.2268371 0.2751089 0.3066009 0.3128893 0.3279237 0.3308332 0.3882135 0.4281603 0.4562781 0.5343665 0.7077110 0.7736089 0.7931149 0.8845971 0.9052541 0.9293250 0.9424711 0.9943914 1.0138966 1.0713021 1.1200498 1.1973062 1.2396442 1.3306730 1.3896085 1.4411991 1.5082503 1.5617420 1.5704244 1.6079337 1.6258998 1.6412818 1.6912000 1.7437889 1.7943769 1.8908554 1.9029192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1773.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 644.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.20000 0.46667 232 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521586 -3.5507179 -3.5458899 -3.5444798 -3.5424741 -3.5410607 -2.9731225 -2.9728426 -2.1772502 -2.1771904 -2.1767392 -2.1767190 -2.1758795 -2.1758446 -2.1758181 -2.1757923 -2.1747325 -2.1747195 -0.4627849 -0.4089406 0.0601602 0.0698004 0.1226389 0.1395107 0.1811587 0.1891113 0.2270273 0.2750598 0.3096777 0.3120165 0.3281457 0.3308334 0.3837531 0.4313231 0.4489681 0.5318892 0.7244896 0.7628448 0.7864603 0.8802213 0.9194363 0.9338261 0.9439939 0.9795060 1.0217938 1.0559833 1.1388727 1.2081522 1.2228275 1.3147363 1.4271799 1.4532736 1.5000331 1.5538897 1.5861942 1.6020155 1.6268362 1.6408189 1.6566158 1.7546032 1.7634178 1.8822770 1.9061086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 682.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.24000 0.00000 233 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5519698 -3.5502938 -3.5463194 -3.5446761 -3.5424029 -3.5411260 -2.9731076 -2.9728481 -2.1772177 -2.1771587 -2.1767461 -2.1767384 -2.1759313 -2.1758773 -2.1758434 -2.1757733 -2.1747386 -2.1747005 -0.4661302 -0.3897065 0.0318589 0.0985170 0.1006159 0.1473576 0.1493776 0.1958195 0.2181784 0.2804312 0.2831969 0.3079622 0.3199684 0.3249458 0.4221908 0.4439069 0.4635637 0.5396364 0.7290324 0.7353079 0.8002306 0.8852020 0.9110094 0.9465135 0.9624774 0.9876243 0.9891777 1.0994472 1.1382538 1.1592760 1.1630833 1.3123137 1.3447331 1.4529585 1.4974795 1.5311424 1.5577285 1.6029907 1.7234447 1.7526555 1.7632892 1.8158036 1.8861970 1.9398505 1.9622465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.24000 0.06667 234 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519700 -3.5502942 -3.5463197 -3.5446758 -3.5424031 -3.5411256 -2.9731074 -2.9728483 -2.1772265 -2.1771563 -2.1767526 -2.1767439 -2.1759283 -2.1758724 -2.1758466 -2.1757766 -2.1747375 -2.1746916 -0.4657543 -0.3903399 0.0326106 0.0956452 0.1033278 0.1468989 0.1504463 0.1957767 0.2184325 0.2781818 0.2856554 0.3079891 0.3200441 0.3249390 0.4226069 0.4359339 0.4708781 0.5383511 0.7115702 0.7512955 0.8027393 0.8787269 0.9102093 0.9535133 0.9638325 0.9799192 0.9958917 1.0906921 1.1431811 1.1598972 1.1676206 1.3175013 1.3475681 1.4453170 1.4901018 1.5299575 1.5676380 1.6049760 1.7224293 1.7301975 1.7937243 1.8043260 1.8881690 1.9467639 1.9551795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.24000 0.13333 235 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519705 -3.5502947 -3.5463198 -3.5446757 -3.5424029 -3.5411274 -2.9731070 -2.9728487 -2.1772300 -2.1771615 -2.1767481 -2.1767453 -2.1759133 -2.1758746 -2.1758587 -2.1757899 -2.1747310 -2.1747011 -0.4646598 -0.3921586 0.0347854 0.0914728 0.1070976 0.1461302 0.1528847 0.1956694 0.2191175 0.2752260 0.2892430 0.3080451 0.3202635 0.3249128 0.4229969 0.4242513 0.4801511 0.5357944 0.6928871 0.7654374 0.8104628 0.8662660 0.9089092 0.9488240 0.9675952 0.9921651 0.9992504 1.0766503 1.1413751 1.1581377 1.1908360 1.3241986 1.3601070 1.4223970 1.4850684 1.5434434 1.5567793 1.6166954 1.7026005 1.7480780 1.7604848 1.8359197 1.8922232 1.9337641 1.9517777 1.9965363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.24000 0.20000 236 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519705 -3.5502949 -3.5463197 -3.5446751 -3.5424014 -3.5411284 -2.9731063 -2.9728493 -2.1772245 -2.1771685 -2.1767505 -2.1767362 -2.1759098 -2.1758773 -2.1758558 -2.1757701 -2.1747480 -2.1747153 -0.4629516 -0.3949229 0.0381741 0.0866938 0.1113384 0.1452891 0.1560912 0.1955386 0.2200313 0.2725626 0.2929552 0.3081003 0.3206079 0.3248756 0.4119022 0.4259352 0.4825838 0.5350343 0.6789772 0.7736737 0.8193505 0.8562156 0.9093707 0.9311595 0.9724430 0.9991578 1.0186416 1.0668494 1.1329635 1.1596091 1.2205297 1.3199436 1.3828603 1.4002606 1.4932287 1.5322139 1.5633619 1.6238325 1.6859541 1.7231557 1.7848797 1.8292770 1.8964619 1.9010780 1.9545150 1.9731653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 998.077 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.24000 0.26667 237 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519705 -3.5502946 -3.5463197 -3.5446758 -3.5424013 -3.5411280 -2.9731055 -2.9728501 -2.1772285 -2.1771766 -2.1767513 -2.1767358 -2.1759114 -2.1758564 -2.1758386 -2.1757877 -2.1747357 -2.1747036 -0.4608218 -0.3982506 0.0424957 0.0814440 0.1158488 0.1444385 0.1595560 0.1954086 0.2209216 0.2703402 0.2965459 0.3081010 0.3210171 0.3248337 0.4029750 0.4285720 0.4764096 0.5363781 0.6733831 0.7773479 0.8148523 0.8596841 0.9133329 0.9140306 0.9748751 0.9983232 1.0336563 1.0753059 1.1203372 1.1661057 1.2433484 1.3113359 1.3846224 1.4098311 1.5049965 1.5208083 1.5803985 1.6218129 1.6673503 1.6990077 1.7914008 1.8129946 1.8664075 1.8798147 1.9602303 1.9702309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.24000 0.33333 238 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519705 -3.5502941 -3.5463199 -3.5446764 -3.5424017 -3.5411279 -2.9731048 -2.9728508 -2.1772395 -2.1771829 -2.1767483 -2.1767325 -2.1759072 -2.1758475 -2.1758337 -2.1757899 -2.1747376 -2.1747128 -0.4585728 -0.4016309 0.0474723 0.0758743 0.1201407 0.1436852 0.1627555 0.1953078 0.2215989 0.2686633 0.2997526 0.3079664 0.3214336 0.3248051 0.3971647 0.4316259 0.4654088 0.5365914 0.6781681 0.7756352 0.7998378 0.8719788 0.9011566 0.9209514 0.9709315 1.0015979 1.0335144 1.0971675 1.1105013 1.1759259 1.2396659 1.3219415 1.3763011 1.4254730 1.5098351 1.5409052 1.5836419 1.6184891 1.6510396 1.6838610 1.7603093 1.7840960 1.8261347 1.9055772 1.9515778 1.9780460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1535.156 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.24000 0.40000 239 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519711 -3.5502944 -3.5463203 -3.5446761 -3.5424024 -3.5411286 -2.9731042 -2.9728513 -2.1772344 -2.1771894 -2.1767437 -2.1767231 -2.1758959 -2.1758574 -2.1758226 -2.1757982 -2.1747329 -2.1747142 -0.4566276 -0.4044510 0.0528714 0.0701248 0.1235512 0.1431266 0.1652103 0.1952403 0.2219899 0.2675706 0.3022802 0.3076569 0.3217699 0.3248132 0.3944397 0.4349220 0.4538529 0.5349406 0.6923008 0.7609157 0.7917969 0.8809996 0.8953629 0.9292225 0.9633392 1.0079656 1.0351943 1.0832668 1.1340484 1.1877193 1.2207071 1.3303928 1.3801343 1.4405639 1.5052986 1.5723752 1.5897860 1.6083282 1.6339183 1.6811943 1.7230841 1.7654401 1.7870680 1.9229534 1.9421550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.742 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.24000 0.46667 240 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519709 -3.5502944 -3.5463203 -3.5446761 -3.5424024 -3.5411283 -2.9731039 -2.9728516 -2.1772315 -2.1771914 -2.1767450 -2.1767235 -2.1758832 -2.1758570 -2.1758210 -2.1758001 -2.1747285 -2.1747147 -0.4554748 -0.4060789 0.0585250 0.0643104 0.1254519 0.1428333 0.1665457 0.1952074 0.2221488 0.2670448 0.3038124 0.3072720 0.3219538 0.3248283 0.3937918 0.4387749 0.4447050 0.5333104 0.7124945 0.7378435 0.7905296 0.8820106 0.8975986 0.9335712 0.9583711 1.0116973 1.0456530 1.0635840 1.1529945 1.1981793 1.2049089 1.3195711 1.4083442 1.4400754 1.5008583 1.5754429 1.6028493 1.6137857 1.6339449 1.6758469 1.6857108 1.7592792 1.7690799 1.9124419 1.9493374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.28000 0.00000 241 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5517247 -3.5498398 -3.5467820 -3.5449292 -3.5423207 -3.5412041 -2.9730864 -2.9728595 -2.1772205 -2.1771553 -2.1767622 -2.1767509 -2.1759390 -2.1758917 -2.1758344 -2.1757984 -2.1747296 -2.1747059 -0.4573775 -0.3890126 0.0412143 0.0903284 0.0924165 0.1400649 0.1527902 0.2029816 0.2132370 0.2771162 0.2817468 0.3032544 0.3146214 0.3181650 0.4269898 0.4296983 0.4510142 0.5373251 0.7321843 0.7467522 0.8053758 0.8941465 0.9004363 0.9431645 0.9619437 0.9908183 1.0148020 1.0834020 1.1389650 1.1425009 1.1885658 1.2821701 1.3547799 1.4685805 1.4924366 1.5510520 1.5739054 1.6449903 1.7566947 1.7795809 1.7884012 1.8038306 1.8983317 1.9180531 1.9454504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.28000 0.06667 242 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517251 -3.5498403 -3.5467822 -3.5449287 -3.5423207 -3.5412036 -2.9730862 -2.9728596 -2.1772206 -2.1771536 -2.1767643 -2.1767591 -2.1759320 -2.1758860 -2.1758364 -2.1757841 -2.1747175 -2.1746875 -0.4570260 -0.3895605 0.0412646 0.0872395 0.0959867 0.1406526 0.1527352 0.2029237 0.2134617 0.2750251 0.2838133 0.3032470 0.3146958 0.3181569 0.4208827 0.4303767 0.4576934 0.5360484 0.7160300 0.7599235 0.8081856 0.8853133 0.8968811 0.9489630 0.9642716 0.9925708 1.0156666 1.0810500 1.1389820 1.1502367 1.1864711 1.2900828 1.3533676 1.4584230 1.4930246 1.5441162 1.5872068 1.6448884 1.7478455 1.7681944 1.7810502 1.8217877 1.9123668 1.9224779 1.9454330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 679.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.28000 0.13333 243 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517254 -3.5498405 -3.5467820 -3.5449284 -3.5423202 -3.5412046 -2.9730858 -2.9728600 -2.1772203 -2.1771569 -2.1767727 -2.1767543 -2.1759270 -2.1758839 -2.1758569 -2.1757759 -2.1747267 -2.1746878 -0.4560035 -0.3911372 0.0415241 0.0830882 0.1014977 0.1421684 0.1526530 0.2027833 0.2140642 0.2717067 0.2870361 0.3031936 0.3149084 0.3181208 0.4113343 0.4317436 0.4688051 0.5329821 0.6948085 0.7721044 0.8160797 0.8663296 0.8963609 0.9361308 0.9814701 1.0014647 1.0190561 1.0773788 1.1396229 1.1694542 1.1809865 1.3090258 1.3505739 1.4310484 1.5042252 1.5436478 1.5807545 1.6578770 1.7277608 1.7485348 1.7789789 1.8524534 1.9116473 1.9397273 1.9469480 1.9812524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 588.906 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.28000 0.20000 244 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517255 -3.5498403 -3.5467817 -3.5449282 -3.5423193 -3.5412058 -2.9730852 -2.9728606 -2.1772211 -2.1771443 -2.1767677 -2.1767462 -2.1759239 -2.1758952 -2.1758345 -2.1757901 -2.1747353 -2.1747097 -0.4544080 -0.3935436 0.0422396 0.0784023 0.1081532 0.1439880 0.1527671 0.2026180 0.2148554 0.2684606 0.2900827 0.3030614 0.3152067 0.3180818 0.4036192 0.4338051 0.4762929 0.5305868 0.6768009 0.7777302 0.8216162 0.8515241 0.8985490 0.9216685 0.9766058 1.0241389 1.0314982 1.0778814 1.1418261 1.1703998 1.1964512 1.3171218 1.3605318 1.4069742 1.5243290 1.5310732 1.5712089 1.6650998 1.6967024 1.7422192 1.8008603 1.8501046 1.8933342 1.9380043 1.9440754 1.9893559 1.9990419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.28000 0.26667 245 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517247 -3.5498405 -3.5467819 -3.5449286 -3.5423192 -3.5412061 -2.9730846 -2.9728612 -2.1772227 -2.1771516 -2.1767633 -2.1767410 -2.1759079 -2.1758926 -2.1758352 -2.1757968 -2.1747329 -2.1747108 -0.4524190 -0.3964556 0.0436302 0.0733142 0.1153395 0.1454129 0.1533457 0.2024729 0.2156261 0.2655818 0.2926016 0.3028026 0.3155342 0.3180417 0.3992632 0.4362969 0.4755974 0.5313913 0.6657503 0.7772692 0.8112269 0.8515111 0.8982400 0.9177871 0.9660751 1.0307967 1.0552830 1.0912846 1.1404660 1.1655972 1.2176752 1.3054527 1.3896643 1.3953290 1.5041107 1.5496957 1.5692068 1.6538493 1.6833924 1.7334921 1.8053411 1.8347784 1.8732868 1.9188203 1.9517120 1.9619749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.28000 0.33333 246 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517249 -3.5498405 -3.5467820 -3.5449285 -3.5423192 -3.5412058 -2.9730839 -2.9728618 -2.1772240 -2.1771551 -2.1767615 -2.1767377 -2.1758951 -2.1758813 -2.1758339 -2.1757974 -2.1747292 -2.1747045 -0.4503182 -0.3994313 0.0457983 0.0680788 0.1221312 0.1461633 0.1543258 0.2023730 0.2162161 0.2632664 0.2944218 0.3024184 0.3158179 0.3180383 0.3987857 0.4386317 0.4677906 0.5336085 0.6647605 0.7656820 0.7998510 0.8573053 0.8912871 0.9238411 0.9600829 1.0376868 1.0649687 1.1180081 1.1304872 1.1711542 1.2197487 1.3064786 1.3856442 1.4186683 1.4886551 1.5533023 1.5814185 1.6505700 1.6674056 1.7241110 1.7720657 1.8104363 1.8647995 1.9225639 1.9504352 1.9605005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.28000 0.40000 247 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517249 -3.5498400 -3.5467818 -3.5449286 -3.5423193 -3.5412056 -2.9730834 -2.9728623 -2.1772062 -2.1771563 -2.1767513 -2.1767361 -2.1758939 -2.1758700 -2.1758175 -2.1757946 -2.1747218 -2.1746969 -0.4485003 -0.4019272 0.0486896 0.0630149 0.1274755 0.1465104 0.1552218 0.2023171 0.2165655 0.2616609 0.2955177 0.3020148 0.3160158 0.3180632 0.4016766 0.4395836 0.4582772 0.5343627 0.6744758 0.7428794 0.7966181 0.8630256 0.8858268 0.9213477 0.9664094 1.0454971 1.0703254 1.1127527 1.1444212 1.1849025 1.2041973 1.3222383 1.3755043 1.4303936 1.4899765 1.5533384 1.6045197 1.6362742 1.6520819 1.7218950 1.7408857 1.7982140 1.8279865 1.9286009 1.9534374 1.9783209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 745.871 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.282 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.28000 0.46667 248 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517259 -3.5498406 -3.5467818 -3.5449288 -3.5423210 -3.5412063 -2.9730831 -2.9728626 -2.1772062 -2.1771684 -2.1767535 -2.1767421 -2.1759249 -2.1758822 -2.1758231 -2.1758098 -2.1747292 -2.1747249 -0.4474224 -0.4033749 0.0518095 0.0587701 0.1304162 0.1466925 0.1556856 0.2022918 0.2167067 0.2608405 0.2959879 0.3017572 0.3161119 0.3180839 0.4054643 0.4379362 0.4529201 0.5340354 0.6921332 0.7179997 0.7960793 0.8668483 0.8835219 0.9156875 0.9745112 1.0531702 1.0740118 1.0989896 1.1573588 1.1888004 1.2008643 1.3245397 1.3865288 1.4151114 1.5026546 1.5734010 1.5923609 1.6333238 1.6422335 1.7087936 1.7426483 1.7924846 1.8023270 1.9215790 1.9513184 1.9864531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 656.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.245 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.32000 0.00000 249 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514260 -3.5493624 -3.5472688 -3.5452353 -3.5422298 -3.5412911 -2.9730636 -2.9728729 -2.1772020 -2.1771657 -2.1767791 -2.1767741 -2.1759647 -2.1759102 -2.1758312 -2.1757895 -2.1747370 -2.1746909 -0.4479593 -0.3891533 0.0484180 0.0793222 0.0856050 0.1389586 0.1567109 0.2077295 0.2109339 0.2714507 0.2827944 0.2977655 0.3095647 0.3109164 0.4135384 0.4311743 0.4449546 0.5334857 0.7395762 0.7569632 0.8109715 0.8785170 0.9094450 0.9383094 0.9471725 0.9830067 1.0474550 1.0726212 1.1407461 1.1479104 1.2211830 1.2599414 1.3530584 1.4442069 1.5385172 1.5706223 1.5991334 1.6863974 1.7685545 1.7922936 1.8021626 1.8190025 1.8489414 1.8700408 1.9868422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.32000 0.06667 250 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514260 -3.5493619 -3.5472685 -3.5452342 -3.5422289 -3.5412903 -2.9730635 -2.9728730 -2.1772009 -2.1771544 -2.1767714 -2.1767559 -2.1759452 -2.1758976 -2.1758216 -2.1757790 -2.1747164 -2.1746876 -0.4476405 -0.3896041 0.0473998 0.0769567 0.0894235 0.1395420 0.1566075 0.2078224 0.2109771 0.2703514 0.2835877 0.2977486 0.3096259 0.3109052 0.4089323 0.4346943 0.4485052 0.5324464 0.7233122 0.7681909 0.8144806 0.8753502 0.8942164 0.9401649 0.9552574 0.9872677 1.0498634 1.0740569 1.1446059 1.1480478 1.2225054 1.2658639 1.3500337 1.4422662 1.5232934 1.5736793 1.6110178 1.6818025 1.7545982 1.7739139 1.8144957 1.8235762 1.8566091 1.8926386 1.9697677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.32000 0.13333 251 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514252 -3.5493619 -3.5472687 -3.5452345 -3.5422292 -3.5412912 -2.9730632 -2.9728733 -2.1772080 -2.1771469 -2.1767719 -2.1767486 -2.1759305 -2.1758918 -2.1758347 -2.1757823 -2.1747283 -2.1746944 -0.4467137 -0.3909051 0.0451025 0.0730382 0.0969939 0.1410849 0.1563202 0.2080707 0.2110761 0.2677917 0.2852086 0.2976253 0.3097718 0.3108601 0.4022445 0.4383561 0.4584038 0.5296909 0.6999236 0.7770713 0.8226133 0.8588568 0.8866054 0.9272450 0.9618904 1.0095396 1.0559147 1.0786212 1.1494354 1.1562388 1.2205712 1.2860729 1.3415203 1.4302907 1.5142468 1.5716666 1.6082861 1.6924115 1.7155099 1.7787708 1.8086892 1.8340817 1.8767704 1.9163987 1.9544405 1.9925421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.32000 0.20000 252 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514254 -3.5493624 -3.5472687 -3.5452348 -3.5422285 -3.5412925 -2.9730627 -2.9728738 -2.1772070 -2.1771472 -2.1767799 -2.1767544 -2.1759336 -2.1759058 -2.1758361 -2.1758008 -2.1747347 -2.1747093 -0.4452685 -0.3928996 0.0428044 0.0685189 0.1061566 0.1430968 0.1559062 0.2084279 0.2112018 0.2647664 0.2867585 0.2972980 0.3099425 0.3108141 0.3981918 0.4410653 0.4691127 0.5266082 0.6783060 0.7783919 0.8229057 0.8434753 0.8878749 0.9195680 0.9526097 1.0426919 1.0633358 1.0880066 1.1529139 1.1732619 1.2134447 1.3114324 1.3335033 1.4127420 1.5184271 1.5554892 1.5958608 1.6779236 1.7198071 1.7798075 1.8082768 1.8368381 1.8913003 1.8982814 1.9512152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 673.122 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.641 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.32000 0.26667 253 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514253 -3.5493620 -3.5472688 -3.5452346 -3.5422280 -3.5412926 -2.9730621 -2.9728743 -2.1772070 -2.1771489 -2.1767775 -2.1767453 -2.1759144 -2.1758959 -2.1758211 -2.1757971 -2.1747311 -2.1747013 -0.4434676 -0.3953279 0.0413112 0.0636342 0.1157782 0.1450567 0.1553995 0.2088474 0.2112914 0.2618303 0.2878349 0.2967045 0.3100997 0.3107979 0.3980301 0.4435100 0.4747135 0.5259608 0.6620726 0.7700374 0.8102057 0.8419962 0.8858028 0.9212277 0.9454487 1.0602988 1.0803479 1.1065294 1.1578537 1.1859388 1.2080321 1.3016982 1.3628191 1.4019651 1.4988200 1.5595213 1.5765378 1.6696834 1.7221704 1.7620415 1.8083315 1.8462102 1.8867710 1.8945135 1.9282846 1.9822203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.32000 0.33333 254 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514252 -3.5493625 -3.5472691 -3.5452349 -3.5422284 -3.5412924 -2.9730616 -2.9728748 -2.1772154 -2.1771546 -2.1767734 -2.1767477 -2.1759074 -2.1759031 -2.1758338 -2.1757971 -2.1747271 -2.1747044 -0.4415665 -0.3978265 0.0409269 0.0587655 0.1248111 0.1466465 0.1546877 0.2092894 0.2112703 0.2593228 0.2883634 0.2959354 0.3102160 0.3108167 0.4019473 0.4450241 0.4724899 0.5289094 0.6546143 0.7495493 0.8037087 0.8431300 0.8808178 0.9132377 0.9583244 1.0649865 1.0967747 1.1343639 1.1637347 1.1813086 1.2093149 1.2945847 1.3918280 1.4016122 1.4704170 1.5505014 1.5834533 1.6641182 1.7075344 1.7470795 1.7987429 1.8456575 1.8749805 1.8944699 1.9404671 1.9529600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 696.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.32000 0.40000 255 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514253 -3.5493619 -3.5472696 -3.5452353 -3.5422285 -3.5412922 -2.9730611 -2.9728752 -2.1772180 -2.1771622 -2.1767694 -2.1767586 -2.1759090 -2.1758887 -2.1758253 -2.1757919 -2.1747258 -2.1746983 -0.4399216 -0.3999361 0.0415855 0.0544069 0.1321543 0.1479443 0.1535236 0.2097366 0.2111018 0.2575075 0.2884463 0.2952646 0.3103088 0.3108310 0.4092461 0.4435933 0.4667652 0.5321815 0.6579245 0.7240621 0.8020600 0.8453369 0.8767810 0.9015308 0.9777109 1.0688068 1.1082869 1.1503058 1.1619397 1.1830362 1.2064615 1.3079980 1.3794647 1.4106508 1.4708892 1.5437371 1.5953457 1.6407084 1.6870729 1.7515315 1.7925194 1.8397731 1.8733371 1.8828104 1.9062067 1.9743940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.32000 0.46667 256 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514252 -3.5493625 -3.5472697 -3.5452357 -3.5422302 -3.5412925 -2.9730609 -2.9728755 -2.1772232 -2.1771687 -2.1767736 -2.1767521 -2.1759327 -2.1758990 -2.1758182 -2.1758063 -2.1747361 -2.1747331 -0.4389460 -0.4011657 0.0426804 0.0514068 0.1364624 0.1493497 0.1518237 0.2101264 0.2108390 0.2565536 0.2883524 0.2948976 0.3103634 0.3108399 0.4173758 0.4382230 0.4635525 0.5336361 0.6694580 0.7012309 0.8017405 0.8475342 0.8747180 0.8938493 0.9907307 1.0722564 1.1159787 1.1454417 1.1602261 1.1814053 1.2174763 1.3246532 1.3716649 1.3891979 1.4968829 1.5533556 1.5846476 1.6177187 1.6789256 1.7538422 1.8048550 1.8347843 1.8569770 1.8770702 1.8933539 1.9629751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.36000 0.00000 257 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5510767 -3.5488672 -3.5477717 -3.5455889 -3.5421308 -3.5413854 -2.9730399 -2.9728884 -2.1772023 -2.1771468 -2.1767901 -2.1767811 -2.1759410 -2.1759075 -2.1758061 -2.1757896 -2.1747040 -2.1746944 -0.4381953 -0.3904454 0.0498596 0.0658192 0.0882902 0.1396675 0.1611216 0.2017830 0.2194693 0.2662594 0.2834667 0.2924076 0.3036271 0.3041591 0.4035515 0.4202649 0.4532655 0.5278329 0.7499459 0.7657611 0.8171945 0.8665590 0.9010702 0.9280159 0.9531651 0.9733165 1.0476622 1.0659820 1.1413773 1.1936609 1.2122129 1.2871446 1.3472535 1.4278380 1.5776383 1.5892070 1.6361437 1.7224739 1.7535016 1.7596525 1.7794755 1.8169612 1.8460001 1.8738595 1.9668300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.36000 0.06667 258 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510767 -3.5488675 -3.5477718 -3.5455888 -3.5421309 -3.5413860 -2.9730398 -2.9728884 -2.1772018 -2.1771517 -2.1767907 -2.1767747 -2.1759528 -2.1759112 -2.1758147 -2.1757945 -2.1747246 -2.1747030 -0.4379196 -0.3907908 0.0480566 0.0646755 0.0914609 0.1402943 0.1610235 0.2018979 0.2194467 0.2656294 0.2834532 0.2923845 0.3036092 0.3041843 0.4003538 0.4256102 0.4545051 0.5271476 0.7332250 0.7748532 0.8213833 0.8638580 0.8861642 0.9350253 0.9453884 0.9869077 1.0523820 1.0690663 1.1425856 1.1921194 1.2233367 1.2856972 1.3441714 1.4282356 1.5461122 1.6141854 1.6365376 1.7106591 1.7375022 1.7558246 1.7882907 1.8361910 1.8506992 1.8781835 1.9524793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 808.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.36000 0.13333 259 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510766 -3.5488676 -3.5477716 -3.5455887 -3.5421291 -3.5413858 -2.9730395 -2.9728887 -2.1772006 -2.1771533 -2.1767832 -2.1767695 -2.1759394 -2.1759008 -2.1758315 -2.1757853 -2.1747262 -2.1746969 -0.4371172 -0.3917896 0.0440407 0.0617173 0.0992144 0.1419630 0.1607521 0.2022221 0.2193770 0.2639324 0.2834101 0.2921736 0.3035736 0.3042422 0.3966072 0.4349572 0.4587264 0.5252291 0.7081683 0.7791956 0.8283276 0.8483538 0.8785921 0.9270145 0.9402772 1.0154885 1.0658423 1.0770009 1.1470322 1.1926349 1.2473915 1.2831363 1.3354535 1.4250411 1.5218124 1.6030416 1.6359254 1.7052225 1.7183011 1.7594084 1.8104687 1.8220602 1.8620578 1.9062509 1.9477527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.040 143.646 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.36000 0.20000 260 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510764 -3.5488676 -3.5477724 -3.5455885 -3.5421303 -3.5413861 -2.9730391 -2.9728890 -2.1772020 -2.1771545 -2.1767919 -2.1767666 -2.1759332 -2.1759075 -2.1758289 -2.1757992 -2.1747301 -2.1746991 -0.4358680 -0.3933288 0.0398379 0.0576209 0.1090218 0.1441531 0.1603369 0.2026942 0.2192655 0.2615813 0.2832636 0.2915039 0.3035370 0.3043062 0.3960864 0.4425726 0.4664910 0.5226487 0.6835852 0.7737563 0.8217675 0.8374669 0.8792623 0.9223363 0.9326363 1.0467217 1.0786174 1.0952757 1.1549349 1.1967782 1.2614983 1.2966067 1.3210036 1.4151674 1.5125218 1.5728536 1.6117398 1.6960738 1.7351139 1.7726795 1.7911534 1.8239653 1.8756771 1.9195879 1.9515134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1872.964 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 681.078 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.074 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.36000 0.26667 261 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510762 -3.5488676 -3.5477731 -3.5455887 -3.5421305 -3.5413868 -2.9730387 -2.9728895 -2.1772140 -2.1771532 -2.1767986 -2.1767727 -2.1759375 -2.1759115 -2.1758305 -2.1758159 -2.1747417 -2.1747061 -0.4343135 -0.3952165 0.0365229 0.0529955 0.1192929 0.1462782 0.1597774 0.2032345 0.2191186 0.2590440 0.2829893 0.2903446 0.3035286 0.3043749 0.3995368 0.4472123 0.4748989 0.5211226 0.6628661 0.7561711 0.8117339 0.8345867 0.8761063 0.9084951 0.9469077 1.0662815 1.0934025 1.1236074 1.1640941 1.2038248 1.2553793 1.3020461 1.3338509 1.4060776 1.4934781 1.5618148 1.5783179 1.6897651 1.7372447 1.7692990 1.7888045 1.8278126 1.9013122 1.9069221 1.9284061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1882.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1882.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 669.234 Mflops Seclr4(Backtransform (CPU)) : 0.010 593.410 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.36000 0.33333 262 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510763 -3.5488681 -3.5477734 -3.5455889 -3.5421304 -3.5413874 -2.9730382 -2.9728899 -2.1772040 -2.1771598 -2.1767890 -2.1767779 -2.1759318 -2.1759217 -2.1758422 -2.1758076 -2.1747319 -2.1747055 -0.4326748 -0.3971734 0.0344811 0.0484346 0.1289400 0.1478874 0.1589879 0.2037507 0.2189672 0.2567348 0.2825484 0.2890159 0.3035415 0.3044404 0.4067400 0.4492270 0.4783882 0.5233348 0.6492434 0.7308409 0.8083339 0.8321757 0.8716680 0.8930253 0.9705006 1.0744534 1.1091624 1.1552421 1.1706295 1.2097181 1.2478040 1.2890399 1.3730975 1.3983593 1.4613284 1.5520092 1.5728151 1.6598378 1.7317930 1.7733981 1.7963636 1.8235396 1.8807255 1.9013793 1.9569934 1.9981832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1891.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 687.821 Mflops Seclr4(Backtransform (CPU)) : 0.030 198.453 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.36000 0.40000 263 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510759 -3.5488682 -3.5477733 -3.5455894 -3.5421313 -3.5413870 -2.9730379 -2.9728902 -2.1772075 -2.1771601 -2.1767891 -2.1767625 -2.1759420 -2.1759299 -2.1758166 -2.1758134 -2.1747318 -2.1747195 -0.4312585 -0.3988385 0.0336935 0.0445453 0.1370346 0.1487040 0.1578747 0.2041510 0.2188384 0.2549850 0.2819967 0.2879666 0.3035659 0.3044978 0.4168346 0.4475528 0.4765783 0.5282795 0.6454076 0.7048237 0.8075923 0.8312919 0.8683107 0.8803642 0.9930671 1.0804618 1.1198260 1.1661967 1.1801494 1.2149799 1.2434069 1.2959598 1.3841273 1.3895325 1.4526575 1.5436381 1.5786530 1.6229315 1.7195597 1.7822066 1.7980398 1.8298270 1.8637162 1.8970205 1.9560069 1.9664758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 681.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.36000 0.46667 264 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5510755 -3.5488677 -3.5477735 -3.5455896 -3.5421321 -3.5413865 -2.9730377 -2.9728904 -2.1772072 -2.1771733 -2.1767800 -2.1767742 -2.1759389 -2.1759002 -2.1758202 -2.1758009 -2.1747408 -2.1747317 -0.4304186 -0.3998139 0.0337136 0.0421096 0.1424169 0.1485857 0.1567773 0.2043706 0.2187607 0.2540442 0.2815898 0.2874344 0.3035807 0.3045351 0.4279924 0.4410579 0.4744688 0.5316702 0.6501830 0.6844412 0.8075296 0.8315772 0.8666107 0.8728968 1.0072070 1.0859100 1.1255156 1.1555779 1.1888933 1.2200136 1.2478398 1.3152309 1.3644391 1.3746713 1.4791715 1.5481299 1.5623890 1.6039024 1.7099461 1.7839202 1.8016087 1.8339995 1.8707965 1.8940138 1.9216623 1.9523646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.40000 0.00000 265 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5506824 -3.5483639 -3.5482837 -3.5459839 -3.5420266 -3.5414861 -2.9730158 -2.9729058 -2.1771836 -2.1771475 -2.1767866 -2.1767813 -2.1759230 -2.1759159 -2.1757950 -2.1757832 -2.1747039 -2.1746955 -0.4284518 -0.3931520 0.0465868 0.0544722 0.0975361 0.1392947 0.1659861 0.1955409 0.2283267 0.2614967 0.2836966 0.2879036 0.2969235 0.2984639 0.3969171 0.4094689 0.4644170 0.5202699 0.7615061 0.7728957 0.8244507 0.8585239 0.8865399 0.9115500 0.9676455 0.9681829 1.0365473 1.0612107 1.1418438 1.1879865 1.2590474 1.3251259 1.3416431 1.4292005 1.6037854 1.6043066 1.6722698 1.6732801 1.7412980 1.7564075 1.7628265 1.7890581 1.8642546 1.9041569 1.9422286 1.9984021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 998.077 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.40000 0.06667 266 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506826 -3.5483639 -3.5482839 -3.5459845 -3.5420269 -3.5414866 -2.9730157 -2.9729058 -2.1771836 -2.1771538 -2.1767918 -2.1767761 -2.1759197 -2.1759153 -2.1758046 -2.1757964 -2.1747104 -2.1747032 -0.4282308 -0.3933872 0.0447017 0.0536563 0.1001783 0.1400594 0.1659118 0.1956240 0.2282924 0.2611644 0.2830690 0.2878797 0.2969151 0.2984688 0.3951922 0.4143579 0.4653021 0.5199656 0.7448410 0.7790243 0.8283017 0.8551025 0.8757181 0.9196073 0.9468708 0.9897394 1.0431459 1.0673412 1.1415966 1.1954842 1.2609203 1.3236909 1.3403195 1.4292001 1.5646150 1.6361392 1.6550402 1.6818141 1.7192180 1.7399144 1.7832666 1.8194830 1.8562202 1.8961410 1.9533860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.528 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.40000 0.13333 267 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506832 -3.5483643 -3.5482835 -3.5459846 -3.5420255 -3.5414865 -2.9730155 -2.9729060 -2.1771850 -2.1771528 -2.1767955 -2.1767794 -2.1759492 -2.1759121 -2.1758314 -2.1757992 -2.1747267 -2.1746970 -0.4275875 -0.3940693 0.0403811 0.0511296 0.1070046 0.1421051 0.1657029 0.1958654 0.2282079 0.2601991 0.2816848 0.2874155 0.2969062 0.2984976 0.3943892 0.4242110 0.4680641 0.5190707 0.7189746 0.7771718 0.8312476 0.8400405 0.8739118 0.9194843 0.9337885 1.0127138 1.0644890 1.0802667 1.1422928 1.2146722 1.2675843 1.3191180 1.3360708 1.4271476 1.5335007 1.6124479 1.6444537 1.6849979 1.7111375 1.7329226 1.8074835 1.8209004 1.8696116 1.9058022 1.9696796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.40000 0.20000 268 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506831 -3.5483643 -3.5482841 -3.5459854 -3.5420265 -3.5414862 -2.9730152 -2.9729063 -2.1771991 -2.1771646 -2.1768056 -2.1767929 -2.1759513 -2.1759156 -2.1758271 -2.1758026 -2.1747287 -2.1747056 -0.4265878 -0.3951270 0.0355798 0.0472699 0.1159988 0.1448233 0.1653878 0.1962285 0.2280831 0.2587103 0.2801623 0.2861399 0.2968982 0.2985464 0.3970993 0.4349243 0.4729580 0.5177306 0.6922363 0.7630775 0.8209174 0.8347614 0.8733033 0.9059402 0.9404826 1.0379389 1.0833695 1.1058806 1.1451333 1.2372274 1.2830582 1.3102029 1.3287253 1.4200439 1.5153780 1.5731720 1.6179767 1.6741151 1.7228964 1.7307497 1.7914336 1.8467101 1.8945750 1.9313161 1.9748044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1891.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 672.536 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.352 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.40000 0.26667 269 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506831 -3.5483645 -3.5482851 -3.5459853 -3.5420270 -3.5414874 -2.9730149 -2.9729066 -2.1771987 -2.1771662 -2.1768095 -2.1767949 -2.1759564 -2.1759278 -2.1758275 -2.1758141 -2.1747374 -2.1747108 -0.4253479 -0.3964347 0.0314382 0.0428109 0.1255550 0.1475239 0.1649589 0.1966628 0.2279334 0.2569156 0.2787961 0.2842580 0.2969119 0.2986109 0.4035005 0.4438722 0.4796788 0.5166570 0.6679193 0.7389326 0.8145776 0.8305925 0.8682391 0.8891236 0.9617825 1.0598039 1.0954625 1.1416822 1.1505618 1.2545803 1.2955966 1.3067510 1.3242868 1.4103561 1.4948336 1.5541263 1.5830652 1.6740248 1.6889141 1.7337567 1.8041289 1.8596795 1.9229123 1.9320713 1.9614810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 640.756 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.40000 0.33333 270 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506825 -3.5483639 -3.5482853 -3.5459850 -3.5420268 -3.5414874 -2.9730145 -2.9729068 -2.1771992 -2.1771692 -2.1768051 -2.1767792 -2.1759408 -2.1759286 -2.1758220 -2.1758080 -2.1747327 -2.1747190 -0.4240443 -0.3978026 0.0284740 0.0384710 0.1345274 0.1496263 0.1643743 0.1971039 0.2277960 0.2551397 0.2776469 0.2822941 0.2969284 0.2986892 0.4130041 0.4492406 0.4853732 0.5179927 0.6490326 0.7114866 0.8126235 0.8260477 0.8632929 0.8737200 0.9874652 1.0741347 1.1084471 1.1538050 1.1787170 1.2656359 1.2818681 1.3049831 1.3531003 1.3982813 1.4648128 1.5524853 1.5623862 1.6412054 1.6812659 1.7301152 1.8209824 1.8443043 1.9209973 1.9465695 1.9631823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 687.821 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.40000 0.40000 271 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506820 -3.5483644 -3.5482852 -3.5459854 -3.5420272 -3.5414872 -2.9730143 -2.9729071 -2.1772016 -2.1771671 -2.1768048 -2.1767797 -2.1759444 -2.1759276 -2.1758154 -2.1758104 -2.1747321 -2.1747216 -0.4229210 -0.3989776 0.0268109 0.0348942 0.1420277 0.1507028 0.1635885 0.1974699 0.2276836 0.2537092 0.2767111 0.2807893 0.2969396 0.2987551 0.4244786 0.4500715 0.4864996 0.5231209 0.6384862 0.6858982 0.8126007 0.8225857 0.8597167 0.8620766 1.0105301 1.0840728 1.1187277 1.1551868 1.2031466 1.2670752 1.2863638 1.3018471 1.3731645 1.3874494 1.4456890 1.5458795 1.5606684 1.6039781 1.6851181 1.7253635 1.7988881 1.8563765 1.9102482 1.9488231 1.9718222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1910.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 664.408 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.40000 0.46667 272 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5506822 -3.5483650 -3.5482851 -3.5459860 -3.5420275 -3.5414871 -2.9730142 -2.9729072 -2.1772065 -2.1771748 -2.1768066 -2.1767937 -2.1759481 -2.1759232 -2.1758232 -2.1758059 -2.1747364 -2.1747268 -0.4222562 -0.3996707 0.0262175 0.0327632 0.1472819 0.1503052 0.1628774 0.1976795 0.2276215 0.2529111 0.2761292 0.2800294 0.2969443 0.2987924 0.4361673 0.4455283 0.4853341 0.5278535 0.6368315 0.6677432 0.8131806 0.8207532 0.8548542 0.8586472 1.0243146 1.0923165 1.1239114 1.1496212 1.2134393 1.2705828 1.2941284 1.3100578 1.3571641 1.3824788 1.4588902 1.5369208 1.5517000 1.5908718 1.6871227 1.7226275 1.7828635 1.8524342 1.9286107 1.9558771 1.9608998 1.9861242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 950.432 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.44000 0.00000 273 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5502507 -3.5487955 -3.5478595 -3.5464159 -3.5419191 -3.5415916 -2.9729917 -2.9729251 -2.1771889 -2.1771512 -2.1767929 -2.1767758 -2.1759235 -2.1759083 -2.1757907 -2.1757887 -2.1747041 -2.1747032 -0.4191277 -0.3974320 0.0428029 0.0463710 0.1091340 0.1362374 0.1712675 0.1891855 0.2370768 0.2569250 0.2834141 0.2845544 0.2917939 0.2933957 0.3934817 0.4011347 0.4763567 0.5109319 0.7718790 0.7780069 0.8333107 0.8536610 0.8748763 0.8925864 0.9682091 0.9777867 1.0304183 1.0555089 1.1428154 1.1673375 1.3312981 1.3387928 1.3403026 1.4610609 1.5738308 1.6127513 1.6394627 1.6825473 1.7051681 1.7510976 1.7905102 1.7926782 1.8656929 1.9093064 1.9422073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.44000 0.06667 274 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502507 -3.5487962 -3.5478595 -3.5464163 -3.5419193 -3.5415918 -2.9729917 -2.9729251 -2.1771787 -2.1771628 -2.1768058 -2.1767842 -2.1759296 -2.1759237 -2.1758040 -2.1757928 -2.1747099 -2.1747069 -0.4189741 -0.3975575 0.0411085 0.0455328 0.1112752 0.1372358 0.1712211 0.1892355 0.2370430 0.2567719 0.2823944 0.2844859 0.2917960 0.2934091 0.3932766 0.4050591 0.4770685 0.5109706 0.7569008 0.7797210 0.8342387 0.8480719 0.8707341 0.9012430 0.9538854 0.9863726 1.0419562 1.0648876 1.1422973 1.1736899 1.3317014 1.3364180 1.3433361 1.4596788 1.5694833 1.5910512 1.6442076 1.6660794 1.7046660 1.7606932 1.7866785 1.8162863 1.8474598 1.9158530 1.9647085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.44000 0.13333 275 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502510 -3.5487960 -3.5478596 -3.5464168 -3.5419180 -3.5415916 -2.9729916 -2.9729252 -2.1771764 -2.1771664 -2.1768062 -2.1767870 -2.1759267 -2.1759201 -2.1758251 -2.1758016 -2.1747117 -2.1747061 -0.4185283 -0.3979229 0.0370860 0.0429182 0.1169591 0.1399216 0.1710902 0.1893842 0.2369494 0.2563270 0.2803440 0.2835309 0.2918182 0.2934500 0.3952921 0.4137729 0.4792234 0.5110624 0.7316051 0.7699906 0.8312878 0.8363040 0.8738695 0.9015310 0.9456494 0.9985764 1.0695256 1.0835726 1.1428092 1.1918244 1.3301463 1.3363842 1.3465544 1.4550003 1.5467294 1.5829084 1.6025381 1.6590521 1.6975997 1.7519755 1.8004006 1.8440797 1.8568169 1.9318569 1.9977405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 681.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.979 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.44000 0.20000 276 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502508 -3.5487967 -3.5478596 -3.5464177 -3.5419195 -3.5415913 -2.9729914 -2.9729254 -2.1771866 -2.1771719 -2.1768089 -2.1767961 -2.1759547 -2.1759225 -2.1758305 -2.1758055 -2.1747329 -2.1747071 -0.4178379 -0.3984949 0.0323104 0.0389817 0.1246383 0.1435417 0.1708989 0.1896200 0.2368193 0.2555959 0.2780022 0.2815920 0.2918326 0.2935091 0.4008198 0.4246361 0.4828570 0.5111784 0.7037217 0.7484925 0.8227402 0.8330788 0.8700945 0.8889975 0.9571427 1.0197316 1.0893668 1.1110500 1.1485553 1.2199110 1.3229852 1.3386555 1.3496052 1.4461647 1.5259982 1.5605541 1.5834231 1.6323706 1.6854144 1.7165118 1.8233681 1.8755093 1.9047876 1.9458158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.44000 0.26667 277 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502501 -3.5487961 -3.5478597 -3.5464176 -3.5419192 -3.5415916 -2.9729912 -2.9729255 -2.1771817 -2.1771646 -2.1768030 -2.1767905 -2.1759441 -2.1759118 -2.1758190 -2.1758080 -2.1747195 -2.1747051 -0.4169865 -0.3992097 0.0278642 0.0345447 0.1328677 0.1472510 0.1706532 0.1899277 0.2366702 0.2546511 0.2758080 0.2791140 0.2918544 0.2935754 0.4095308 0.4357005 0.4878749 0.5114818 0.6768110 0.7210069 0.8183223 0.8291384 0.8620954 0.8730653 0.9806167 1.0435378 1.1003125 1.1309409 1.1708347 1.2529293 1.3099812 1.3362176 1.3573624 1.4346561 1.5042498 1.5390269 1.5799959 1.6069764 1.6656307 1.6774871 1.8538048 1.8960597 1.9428054 1.9523533 1.9899357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1629.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 647.090 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.981 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.44000 0.33333 278 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502507 -3.5487969 -3.5478601 -3.5464181 -3.5419198 -3.5415927 -2.9729910 -2.9729257 -2.1771909 -2.1771715 -2.1768113 -2.1767962 -2.1759572 -2.1759317 -2.1758178 -2.1758127 -2.1747337 -2.1747198 -0.4160980 -0.3999688 0.0243744 0.0303600 0.1405123 0.1503236 0.1703401 0.1902679 0.2365239 0.2536145 0.2740212 0.2766285 0.2918644 0.2936332 0.4204772 0.4447166 0.4931423 0.5129939 0.6538084 0.6929660 0.8160513 0.8246557 0.8552475 0.8591903 1.0067358 1.0638276 1.1102997 1.1387634 1.2033521 1.2769307 1.3011956 1.3298986 1.3718085 1.4206142 1.4764627 1.5369907 1.5662405 1.6025526 1.6233667 1.6635322 1.8607131 1.8864288 1.9427923 1.9763663 1.9970489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 14.1 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 614 2 allocate phsc 0.0 MB dimensions 614 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1780.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 670.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 584.344 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.44000 0.40000 279 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502510 -3.5487969 -3.5478600 -3.5464183 -3.5419203 -3.5415928 -2.9729908 -2.9729258 -2.1771961 -2.1771796 -2.1768085 -2.1768053 -2.1759583 -2.1759510 -2.1758211 -2.1758160 -2.1747359 -2.1747257 -0.4153366 -0.4006288 0.0221282 0.0270466 0.1467039 0.1522347 0.1699580 0.1905836 0.2364091 0.2527150 0.2727801 0.2746679 0.2918721 0.2936815 0.4321672 0.4495928 0.4958461 0.5173961 0.6377321 0.6683949 0.8149144 0.8207979 0.8474274 0.8526670 1.0291121 1.0780754 1.1202563 1.1442644 1.2234099 1.2753795 1.3124879 1.3326833 1.3898114 1.4042138 1.4525995 1.5327029 1.5598070 1.5840815 1.6140334 1.6525294 1.8272822 1.8814433 1.9458019 1.9939785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 2083.827 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 1053.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 571.180 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.44000 0.46667 280 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5502505 -3.5487969 -3.5478599 -3.5464179 -3.5419202 -3.5415923 -2.9729907 -2.9729259 -2.1771922 -2.1771642 -2.1768053 -2.1767964 -2.1759674 -2.1759335 -2.1758273 -2.1758063 -2.1747294 -2.1747248 -0.4148880 -0.4010219 0.0211145 0.0251554 0.1508015 0.1525585 0.1696389 0.1907821 0.2363508 0.2521892 0.2721335 0.2736093 0.2918760 0.2937095 0.4423242 0.4490755 0.4959057 0.5221532 0.6306920 0.6523108 0.8148319 0.8182220 0.8421032 0.8507405 1.0417262 1.0866234 1.1286245 1.1447738 1.2271636 1.2712516 1.3268031 1.3430230 1.3854407 1.4013015 1.4467921 1.5156976 1.5584897 1.5742201 1.6210801 1.6443735 1.8066550 1.8627923 1.9718583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 683.252 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.48000 0.00000 281 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5497877 -3.5493005 -3.5473619 -3.5468787 -3.5418101 -3.5417003 -2.9729684 -2.9729460 -2.1771827 -2.1771747 -2.1768128 -2.1768108 -2.1759385 -2.1759385 -2.1757995 -2.1757952 -2.1747114 -2.1747107 -0.4106245 -0.4033022 0.0408623 0.0418725 0.1204509 0.1298486 0.1769267 0.1829264 0.2451063 0.2517462 0.2826719 0.2826936 0.2894738 0.2901853 0.3930959 0.3956564 0.4884543 0.5001609 0.7785385 0.7803206 0.8432829 0.8500923 0.8698099 0.8762569 0.9721469 0.9774657 1.0359297 1.0466787 1.1458005 1.1532489 1.3380356 1.3401596 1.4078522 1.4782927 1.5337210 1.5811438 1.6533298 1.6701537 1.7023981 1.7239356 1.8173202 1.8277128 1.8573047 1.8845665 1.9670060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.48000 0.06667 282 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497877 -3.5492996 -3.5473619 -3.5468777 -3.5418098 -3.5417004 -2.9729683 -2.9729460 -2.1771806 -2.1771644 -2.1768071 -2.1767913 -2.1759325 -2.1759223 -2.1757987 -2.1757945 -2.1747134 -2.1747072 -0.4105514 -0.4033232 0.0394695 0.0408061 0.1221539 0.1311669 0.1769113 0.1829439 0.2450737 0.2516866 0.2817605 0.2823507 0.2894728 0.2901801 0.3943847 0.3983488 0.4889945 0.5004847 0.7678692 0.7759659 0.8385651 0.8425615 0.8743501 0.8853250 0.9637823 0.9756817 1.0499849 1.0591289 1.1466715 1.1568795 1.3375945 1.3415710 1.4088495 1.4783087 1.5324583 1.5742896 1.6295252 1.6413404 1.7232508 1.7480821 1.8002706 1.8199453 1.8652184 1.9036867 1.9821906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.608 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.48000 0.13333 283 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497877 -3.5492998 -3.5473618 -3.5468781 -3.5418087 -3.5416999 -2.9729683 -2.9729460 -2.1771819 -2.1771725 -2.1768097 -2.1767948 -2.1759211 -2.1759200 -2.1758257 -2.1758172 -2.1747204 -2.1747078 -0.4103423 -0.4033869 0.0359431 0.0377992 0.1267275 0.1347190 0.1768660 0.1829931 0.2449661 0.2515018 0.2798078 0.2808327 0.2894602 0.2901795 0.3989860 0.4052202 0.4905937 0.5014142 0.7451993 0.7585920 0.8320741 0.8341408 0.8783747 0.8875939 0.9615226 0.9799275 1.0772327 1.0827742 1.1517070 1.1690763 1.3366568 1.3432955 1.4119803 1.4780739 1.5289939 1.5553431 1.5902507 1.6106683 1.7177309 1.7401234 1.8147204 1.8357023 1.8889758 1.9294556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.113 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.48000 0.20000 284 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497871 -3.5492999 -3.5473616 -3.5468787 -3.5418097 -3.5416995 -2.9729682 -2.9729461 -2.1771714 -2.1771654 -2.1768016 -2.1767943 -2.1759318 -2.1759156 -2.1758098 -2.1758065 -2.1747165 -2.1747039 -0.4100222 -0.4034925 0.0314256 0.0335994 0.1329704 0.1395587 0.1768129 0.1830862 0.2448121 0.2512114 0.2772540 0.2784575 0.2894496 0.2901837 0.4068799 0.4149588 0.4932132 0.5028833 0.7174491 0.7327110 0.8265540 0.8305044 0.8708131 0.8769833 0.9769456 0.9983650 1.0971649 1.1054695 1.1675723 1.1928802 1.3328141 1.3419454 1.4175448 1.4768433 1.5222054 1.5365923 1.5517515 1.5912871 1.6810394 1.6982054 1.8567769 1.8832074 1.9184829 1.9540511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1845.376 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 641.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.339 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.48000 0.26667 285 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497869 -3.5492998 -3.5473613 -3.5468786 -3.5418097 -3.5416998 -2.9729681 -2.9729461 -2.1771713 -2.1771655 -2.1767980 -2.1767895 -2.1759314 -2.1759225 -2.1758131 -2.1758042 -2.1747166 -2.1747124 -0.4096343 -0.4036335 0.0269089 0.0291138 0.1396311 0.1446414 0.1767646 0.1832309 0.2446266 0.2508340 0.2745879 0.2757202 0.2894493 0.2901995 0.4172588 0.4262445 0.4967434 0.5048404 0.6890465 0.7040298 0.8230071 0.8272221 0.8593983 0.8628283 1.0014580 1.0230057 1.1082366 1.1185279 1.1974617 1.2256654 1.3233525 1.3349765 1.4255481 1.4735862 1.5112640 1.5150430 1.5383641 1.5749291 1.6423341 1.6532030 1.8951946 1.9169692 1.9461297 1.9651298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1754.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 661.157 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.883 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.48000 0.33333 286 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497871 -3.5493001 -3.5473623 -3.5468791 -3.5418107 -3.5417008 -2.9729681 -2.9729462 -2.1771828 -2.1771693 -2.1768062 -2.1767985 -2.1759608 -2.1759415 -2.1758217 -2.1758095 -2.1747383 -2.1747270 -0.4092379 -0.4037939 0.0230949 0.0250852 0.1456729 0.1490821 0.1767260 0.1834190 0.2444395 0.2504158 0.2722241 0.2731099 0.2894490 0.2902163 0.4287945 0.4372830 0.5007861 0.5074704 0.6631756 0.6765140 0.8198495 0.8236480 0.8496679 0.8514844 1.0270066 1.0468062 1.1166181 1.1262428 1.2297020 1.2560458 1.3136069 1.3253763 1.4353127 1.4653955 1.4874376 1.5083454 1.5432087 1.5623237 1.6057285 1.6169711 1.8897069 1.9059191 1.9591969 1.9829256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 613 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 613 2 allocate phsc 0.0 MB dimensions 613 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2559.404 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1771.895 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 959.777 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.524 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.48000 0.40000 287 MATRIX SIZE 613 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497874 -3.5493008 -3.5473624 -3.5468790 -3.5418108 -3.5417010 -2.9729680 -2.9729462 -2.1771841 -2.1771772 -2.1768093 -2.1768032 -2.1759679 -2.1759594 -2.1758181 -2.1758132 -2.1747301 -2.1747254 -0.4089047 -0.4039419 0.0204136 0.0220572 0.1503134 0.1522279 0.1766998 0.1836235 0.2442824 0.2500417 0.2705137 0.2710614 0.2894553 0.2902329 0.4395534 0.4457789 0.5041459 0.5112296 0.6430228 0.6536411 0.8167765 0.8201782 0.8422693 0.8457806 1.0476972 1.0647673 1.1258679 1.1341846 1.2439946 1.2632491 1.3214758 1.3318580 1.4441825 1.4511349 1.4626079 1.5085610 1.5448884 1.5601884 1.5781162 1.5948525 1.8541468 1.8746467 1.9871641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 14.1 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 616 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 allocate YL 0.3 MB dimensions 15 616 2 allocate phsc 0.0 MB dimensions 616 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) : 0.2 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2597.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1798.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 692.577 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.728 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.48000 0.46667 288 MATRIX SIZE 616 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5497884 -3.5493003 -3.5473627 -3.5468797 -3.5418100 -3.5417006 -2.9729680 -2.9729462 -2.1771879 -2.1771760 -2.1768185 -2.1768161 -2.1759721 -2.1759710 -2.1758261 -2.1758207 -2.1747205 -2.1747159 -0.4087114 -0.4040342 0.0190618 0.0204166 0.1530262 0.1536517 0.1766809 0.1837593 0.2441914 0.2498178 0.2696839 0.2698710 0.2894622 0.2902384 0.4470019 0.4495823 0.5058503 0.5147269 0.6319862 0.6397672 0.8148310 0.8178315 0.8387628 0.8434886 1.0586564 1.0740947 1.1351101 1.1403983 1.2396700 1.2549661 1.3414599 1.3520065 1.4310491 1.4409261 1.4567422 1.5055592 1.5375497 1.5654276 1.5715965 1.5838886 1.8319038 1.8521971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.12000 0.00000 289 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5524240 -3.5510887 -3.5455107 -3.5442047 -3.5425514 -3.5409854 -2.9731469 -2.9728292 -2.1772840 -2.1771602 -2.1767516 -2.1767033 -2.1758849 -2.1758549 -2.1758374 -2.1757444 -2.1747408 -2.1747257 -0.4820891 -0.3924979 0.0128689 0.1004981 0.1178297 0.1438998 0.1827781 0.1844427 0.2269347 0.2771909 0.2960282 0.3163843 0.3327069 0.3373478 0.4057662 0.4844907 0.5102367 0.5167659 0.7138343 0.7570917 0.7738508 0.8386775 0.8695591 0.9135222 0.9375297 0.9853822 1.0467706 1.1415186 1.1452096 1.1729666 1.2301294 1.2711542 1.3620605 1.3867623 1.4832118 1.5153788 1.5692709 1.6176161 1.6188846 1.6720842 1.7136658 1.7836977 1.8192856 1.9291831 1.9428100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1944.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 633.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.12000 0.06667 290 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524239 -3.5510889 -3.5455107 -3.5442047 -3.5425511 -3.5409867 -2.9731467 -2.9728293 -2.1773008 -2.1771641 -2.1767501 -2.1766923 -2.1758772 -2.1758604 -2.1758239 -2.1757363 -2.1747470 -2.1747182 -0.4816787 -0.3932775 0.0143599 0.0998144 0.1180648 0.1433983 0.1827666 0.1852619 0.2272576 0.2777064 0.2960510 0.3166445 0.3327769 0.3373412 0.4060137 0.4735283 0.5139353 0.5190346 0.7095846 0.7602665 0.7788981 0.8390099 0.8683226 0.9126327 0.9402496 0.9880191 1.0447017 1.1138811 1.1691660 1.1771208 1.2260422 1.2754965 1.3555439 1.3970331 1.4832939 1.5157876 1.5699076 1.5816269 1.6461294 1.6655744 1.7297406 1.7928314 1.8180991 1.9189770 1.9221248 1.9723935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 1013.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.12000 0.13333 291 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524254 -3.5510899 -3.5455106 -3.5442051 -3.5425507 -3.5409907 -2.9731462 -2.9728299 -2.1773082 -2.1771616 -2.1767326 -2.1766998 -2.1759055 -2.1758744 -2.1758428 -2.1757801 -2.1747719 -2.1747466 -0.4804836 -0.3955073 0.0186735 0.0978354 0.1187040 0.1420658 0.1827300 0.1874947 0.2281147 0.2793104 0.2961324 0.3173831 0.3329721 0.3373329 0.4067616 0.4545258 0.5062102 0.5310569 0.7019828 0.7662657 0.7932333 0.8400206 0.8646172 0.9101211 0.9453413 0.9976850 1.0363234 1.0931213 1.1571304 1.2127366 1.2173855 1.2863841 1.3503075 1.4110879 1.4752699 1.5167408 1.5703639 1.5729772 1.6102311 1.7125318 1.7418657 1.7837653 1.8445997 1.8840066 1.8873757 1.9411728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.12000 0.20000 292 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524252 -3.5510900 -3.5455110 -3.5442054 -3.5425493 -3.5409907 -2.9731453 -2.9728307 -2.1773059 -2.1771840 -2.1767329 -2.1767017 -2.1759036 -2.1758849 -2.1758472 -2.1757820 -2.1747725 -2.1747286 -0.4786186 -0.3988736 0.0253561 0.0947198 0.1196591 0.1403087 0.1826805 0.1906219 0.2292099 0.2821320 0.2962799 0.3184656 0.3332907 0.3373119 0.4080557 0.4344417 0.4953861 0.5384833 0.6982501 0.7715614 0.8148184 0.8418249 0.8582673 0.9064919 0.9483128 1.0092142 1.0277685 1.0823717 1.1355393 1.2113019 1.2495491 1.2983210 1.3536940 1.4149823 1.4580535 1.5166784 1.5807065 1.5855535 1.5874359 1.7370115 1.7449573 1.7544090 1.8374534 1.8663114 1.8848257 1.9319541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.12000 0.26667 293 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524252 -3.5510889 -3.5455110 -3.5442054 -3.5425494 -3.5409904 -2.9731444 -2.9728316 -2.1772986 -2.1771885 -2.1767300 -2.1766898 -2.1758986 -2.1758671 -2.1758134 -2.1757875 -2.1747444 -2.1747168 -0.4762944 -0.4028896 0.0337166 0.0906132 0.1207810 0.1385180 0.1826314 0.1940339 0.2302277 0.2862274 0.2964568 0.3196651 0.3336861 0.3372967 0.4099060 0.4150436 0.4834289 0.5398857 0.7019540 0.7753851 0.8384519 0.8471019 0.8489170 0.9028306 0.9484502 0.9966394 1.0481803 1.0768423 1.1055639 1.2113308 1.2875887 1.3033879 1.3628021 1.4069821 1.4488762 1.5144382 1.5686796 1.6002868 1.6187711 1.7153410 1.7168728 1.7350175 1.8052750 1.8834939 1.8951168 1.9624238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1924.625 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.449 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.12000 0.33333 294 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524245 -3.5510880 -3.5455109 -3.5442053 -3.5425494 -3.5409903 -2.9731435 -2.9728324 -2.1772780 -2.1771866 -2.1767225 -2.1766875 -2.1758919 -2.1758379 -2.1758160 -2.1758027 -2.1747382 -2.1747124 -0.4738426 -0.4069288 0.0429133 0.0856304 0.1219130 0.1369683 0.1825917 0.1971696 0.2309549 0.2914627 0.2966314 0.3205767 0.3340938 0.3372797 0.3977168 0.4122460 0.4720501 0.5369353 0.7125550 0.7778567 0.8366101 0.8446138 0.8704883 0.9029304 0.9459035 0.9841474 1.0642656 1.0703822 1.0839133 1.2171958 1.2960418 1.3251834 1.3606332 1.4087434 1.4579648 1.5118811 1.5596591 1.6138100 1.6502763 1.6713937 1.6784038 1.7214708 1.7994685 1.8707355 1.9259573 1.9727271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1023.437 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.361 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.12000 0.40000 295 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524247 -3.5510881 -3.5455110 -3.5442075 -3.5425498 -3.5409905 -2.9731428 -2.9728331 -2.1772759 -2.1771908 -2.1767293 -2.1767151 -2.1759023 -2.1758424 -2.1758206 -2.1757936 -2.1747446 -2.1747267 -0.4717259 -0.4102662 0.0519679 0.0799562 0.1228588 0.1358422 0.1825533 0.1995565 0.2313447 0.2967742 0.2971366 0.3207316 0.3344449 0.3372572 0.3841610 0.4147361 0.4628259 0.5327633 0.7265381 0.7790942 0.8228774 0.8470292 0.8825819 0.9216411 0.9414947 0.9783166 1.0326203 1.0615745 1.1082521 1.2279396 1.2797458 1.3309161 1.3742974 1.4271312 1.4820607 1.5098141 1.5499669 1.6087121 1.6220118 1.6252551 1.6995433 1.7331488 1.8049000 1.8591168 1.9023143 1.9397898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.12000 0.46667 296 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524251 -3.5510886 -3.5455114 -3.5442075 -3.5425497 -3.5409906 -2.9731424 -2.9728335 -2.1772773 -2.1771958 -2.1767351 -2.1767200 -2.1758783 -2.1758436 -2.1758117 -2.1757975 -2.1747359 -2.1747223 -0.4704739 -0.4121796 0.0592135 0.0745936 0.1234052 0.1352544 0.1825383 0.2008440 0.2314918 0.2968513 0.3014246 0.3201567 0.3346441 0.3372433 0.3765068 0.4165306 0.4574487 0.5300007 0.7378302 0.7791992 0.8124183 0.8484427 0.8830865 0.9382189 0.9555337 0.9767197 0.9943040 1.0587884 1.1251329 1.2425336 1.2610454 1.3164406 1.4048504 1.4410863 1.5079980 1.5098611 1.5390550 1.5851983 1.5922206 1.6015740 1.7278692 1.7543541 1.8103173 1.8534004 1.8720462 1.9067949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.16000 0.00000 297 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524345 -3.5506885 -3.5459148 -3.5442051 -3.5425049 -3.5410299 -2.9731340 -2.9728346 -2.1772834 -2.1771452 -2.1767354 -2.1767242 -2.1758890 -2.1758562 -2.1758556 -2.1757354 -2.1747374 -2.1747224 -0.4767696 -0.3910334 0.0193508 0.1035557 0.1112410 0.1459590 0.1694725 0.1862263 0.2243638 0.2782608 0.2941977 0.3077604 0.3273179 0.3336977 0.4079828 0.4812430 0.4871953 0.5134316 0.7327684 0.7534003 0.7784630 0.8623040 0.8858593 0.9307324 0.9462913 0.9603209 1.0165075 1.1219793 1.1480353 1.1807544 1.2288710 1.3028538 1.3479706 1.3854821 1.4756635 1.5333207 1.5759580 1.6033941 1.6303846 1.6998350 1.7381525 1.8165351 1.8169238 1.9433227 1.9699853 1.9873758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.16000 0.06667 298 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524351 -3.5506885 -3.5459146 -3.5442048 -3.5425044 -3.5410303 -2.9731338 -2.9728347 -2.1772965 -2.1771494 -2.1767362 -2.1767174 -2.1758994 -2.1758554 -2.1758540 -2.1757557 -2.1747376 -2.1747233 -0.4763683 -0.3917703 0.0206870 0.1021966 0.1122015 0.1453158 0.1704601 0.1862133 0.2246523 0.2785895 0.2943560 0.3080185 0.3273614 0.3336914 0.4082284 0.4673411 0.4946194 0.5158743 0.7247855 0.7613523 0.7815640 0.8617197 0.8833253 0.9304892 0.9472323 0.9658736 1.0145278 1.1062440 1.1684067 1.1761969 1.2255540 1.3059723 1.3451980 1.3927597 1.4758721 1.5327065 1.5682685 1.5956171 1.6502041 1.6806507 1.7587473 1.8021043 1.8314470 1.9312792 1.9593854 1.9677426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1454.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 969.632 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.16000 0.13333 299 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524352 -3.5506891 -3.5459143 -3.5442049 -3.5425042 -3.5410329 -2.9731333 -2.9728353 -2.1772907 -2.1771514 -2.1767346 -2.1767113 -2.1759043 -2.1758775 -2.1758490 -2.1757681 -2.1747604 -2.1747407 -0.4752000 -0.3938800 0.0245510 0.0990705 0.1141675 0.1437124 0.1730350 0.1861681 0.2254034 0.2796081 0.2948166 0.3087657 0.3274888 0.3336827 0.4089846 0.4494271 0.4918414 0.5247606 0.7123553 0.7754546 0.7900749 0.8590623 0.8788352 0.9291667 0.9445965 0.9834888 1.0104114 1.0877784 1.1615682 1.1992600 1.2211900 1.3132521 1.3416060 1.4074829 1.4710085 1.5324720 1.5671351 1.5909134 1.6284541 1.7105659 1.7713054 1.7773398 1.8612446 1.9002322 1.9197047 1.9559426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1550.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.16000 0.20000 300 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524354 -3.5506891 -3.5459145 -3.5442051 -3.5425023 -3.5410333 -2.9731325 -2.9728360 -2.1772863 -2.1771579 -2.1767269 -2.1767154 -2.1759038 -2.1758763 -2.1758512 -2.1757780 -2.1747388 -2.1747212 -0.4733764 -0.3970720 0.0305311 0.0950188 0.1163404 0.1417527 0.1764581 0.1861064 0.2263322 0.2813571 0.2956301 0.3099446 0.3276956 0.3336600 0.4102933 0.4315151 0.4823313 0.5332686 0.7038371 0.7859371 0.8076402 0.8521538 0.8762433 0.9271584 0.9387926 0.9908388 1.0225474 1.0741103 1.1376779 1.2108333 1.2417989 1.3184257 1.3433733 1.4171944 1.4635764 1.5356754 1.5741146 1.5956849 1.6042751 1.7353794 1.7470030 1.7811373 1.8427769 1.8859248 1.9097055 1.9592629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.16000 0.26667 301 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524356 -3.5506884 -3.5459145 -3.5442053 -3.5425025 -3.5410338 -2.9731316 -2.9728368 -2.1772708 -2.1771643 -2.1767154 -2.1767091 -2.1759063 -2.1758511 -2.1758411 -2.1757918 -2.1747326 -2.1747099 -0.4711033 -0.4008905 0.0380106 0.0902879 0.1184766 0.1398750 0.1800523 0.1860481 0.2271363 0.2836841 0.2968724 0.3114323 0.3279539 0.3336382 0.4119761 0.4148441 0.4707660 0.5370663 0.7031486 0.7913332 0.8317799 0.8416570 0.8760243 0.9251680 0.9323019 0.9840450 1.0460693 1.0699986 1.1071717 1.2130146 1.2766509 1.3153415 1.3530092 1.4141081 1.4658854 1.5370274 1.5766813 1.5896697 1.6233808 1.7011312 1.7453073 1.7617301 1.8185990 1.8966675 1.9104176 1.9824865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 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 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1755.374 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1755.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 624.133 Mflops Seclr4(Backtransform (CPU)) : 0.010 566.440 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.16000 0.33333 302 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524353 -3.5506879 -3.5459143 -3.5442053 -3.5425025 -3.5410332 -2.9731308 -2.9728376 -2.1772652 -2.1771682 -2.1767118 -2.1767072 -2.1758959 -2.1758359 -2.1758229 -2.1757923 -2.1747252 -2.1747161 -0.4687040 -0.4047421 0.0462661 0.0849553 0.1204227 0.1383232 0.1832800 0.1860049 0.2276258 0.2861237 0.2986873 0.3130467 0.3282307 0.3336147 0.3995262 0.4149061 0.4593570 0.5362746 0.7110600 0.7944833 0.8215893 0.8637865 0.8775677 0.9237401 0.9273802 0.9783490 1.0417290 1.0740412 1.0958737 1.2188761 1.2912612 1.3215645 1.3661628 1.4047694 1.4835942 1.5327982 1.5620355 1.6020849 1.6506494 1.6718100 1.7092144 1.7336551 1.8238698 1.8954437 1.9226790 1.9681791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1096.652 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.722 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.16000 0.40000 303 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524359 -3.5506883 -3.5459149 -3.5442050 -3.5425034 -3.5410336 -2.9731301 -2.9728383 -2.1772604 -2.1771773 -2.1767158 -2.1767118 -2.1759031 -2.1758492 -2.1758321 -2.1757882 -2.1747352 -2.1747268 -0.4666311 -0.4079339 0.0545205 0.0791199 0.1219460 0.1372250 0.1856806 0.1859996 0.2278045 0.2880051 0.3008932 0.3145337 0.3284619 0.3335936 0.3878546 0.4179347 0.4496671 0.5334050 0.7252752 0.7952790 0.8030060 0.8762294 0.8934127 0.9234255 0.9284034 0.9754437 1.0223224 1.0490716 1.1255264 1.2286350 1.2757507 1.3326962 1.3822068 1.4133251 1.5062061 1.5290579 1.5405872 1.6099237 1.6352630 1.6562122 1.6926242 1.7380514 1.8347090 1.8728064 1.8974901 1.9655335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 644.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.16000 0.46667 304 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524359 -3.5506883 -3.5459149 -3.5442053 -3.5425030 -3.5410337 -2.9731297 -2.9728386 -2.1772584 -2.1771880 -2.1767175 -2.1767119 -2.1758838 -2.1758471 -2.1758097 -2.1757969 -2.1747289 -2.1747115 -0.4654041 -0.4097672 0.0615320 0.0734745 0.1227995 0.1366602 0.1859517 0.1870163 0.2278320 0.2889537 0.3025522 0.3155164 0.3285879 0.3335763 0.3812200 0.4205304 0.4435279 0.5311960 0.7403024 0.7830147 0.7985033 0.8772177 0.9049961 0.9224202 0.9473139 0.9736525 0.9932676 1.0397900 1.1451039 1.2416469 1.2580285 1.3235137 1.4110294 1.4255459 1.5036658 1.5206101 1.5519183 1.6083892 1.6109854 1.6225921 1.7179073 1.7540970 1.8427179 1.8454210 1.8796872 1.9445474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.00000 305 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523813 -3.5502516 -3.5463567 -3.5442706 -3.5424458 -3.5410852 -2.9731181 -2.9728417 -2.1772686 -2.1771480 -2.1767446 -2.1767368 -2.1759240 -2.1758725 -2.1758440 -2.1757735 -2.1747348 -2.1747203 -0.4701432 -0.3894935 0.0273232 0.1034792 0.1058416 0.1483538 0.1533758 0.1908611 0.2210589 0.2794344 0.2876624 0.3035674 0.3223161 0.3290512 0.4113824 0.4635170 0.4740587 0.5127415 0.7432256 0.7482952 0.7913843 0.8773168 0.9189273 0.9215167 0.9470289 0.9769300 0.9880521 1.0977793 1.1531078 1.1840884 1.2136201 1.3294116 1.3371155 1.4001708 1.4799870 1.5450655 1.5688147 1.5897831 1.6637695 1.7350379 1.7636611 1.8073350 1.8571589 1.9339242 1.9578556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.06667 306 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523809 -3.5502515 -3.5463573 -3.5442704 -3.5424460 -3.5410849 -2.9731180 -2.9728418 -2.1772729 -2.1771489 -2.1767442 -2.1767304 -2.1759126 -2.1758692 -2.1758511 -2.1757594 -2.1747351 -2.1747212 -0.4697552 -0.3901748 0.0284157 0.1007692 0.1082523 0.1470763 0.1550551 0.1908331 0.2213156 0.2790290 0.2885163 0.3037117 0.3223609 0.3290445 0.4116374 0.4530227 0.4807664 0.5136096 0.7300643 0.7613775 0.7935087 0.8726338 0.9146726 0.9228514 0.9573140 0.9733702 0.9899096 1.0917239 1.1637287 1.1790304 1.2104415 1.3293194 1.3460294 1.3969036 1.4808235 1.5374626 1.5751420 1.5931467 1.6694392 1.7089933 1.7875110 1.7947255 1.8656568 1.9425201 1.9488636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.13333 307 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523808 -3.5502518 -3.5463572 -3.5442705 -3.5424455 -3.5410858 -2.9731175 -2.9728423 -2.1772752 -2.1771579 -2.1767431 -2.1767249 -2.1759031 -2.1758602 -2.1758503 -2.1757678 -2.1747305 -2.1747176 -0.4686251 -0.3921280 0.0315703 0.0967585 0.1113904 0.1449920 0.1582685 0.1907682 0.2219873 0.2782524 0.2906518 0.3041403 0.3224838 0.3290281 0.4123899 0.4381081 0.4820382 0.5187402 0.7148118 0.7786249 0.7986967 0.8618869 0.9101775 0.9223282 0.9589391 0.9851107 0.9949415 1.0801699 1.1626457 1.1885821 1.2063268 1.3321573 1.3560551 1.3971890 1.4798161 1.5361125 1.5841517 1.5919838 1.6557049 1.7174073 1.7536847 1.8183477 1.8841635 1.9210246 1.9592783 1.9694178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.20000 308 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523811 -3.5502517 -3.5463573 -3.5442708 -3.5424437 -3.5410876 -2.9731168 -2.9728430 -2.1772571 -2.1771731 -2.1767405 -2.1767254 -2.1759023 -2.1758654 -2.1758549 -2.1757841 -2.1747411 -2.1747118 -0.4668613 -0.3950910 0.0364428 0.0922502 0.1145238 0.1430579 0.1618560 0.1906837 0.2228078 0.2776696 0.2935075 0.3048437 0.3226826 0.3289994 0.4136768 0.4236516 0.4748123 0.5267975 0.7028277 0.7955299 0.8084810 0.8479093 0.9068716 0.9193452 0.9514690 0.9893787 1.0199970 1.0703386 1.1394697 1.2027599 1.2211871 1.3308644 1.3554886 1.4119729 1.4823314 1.5390114 1.5831429 1.5998827 1.6300075 1.7168638 1.7560192 1.8204508 1.8640325 1.9136494 1.9445392 1.9782097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.26667 309 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523810 -3.5502515 -3.5463571 -3.5442702 -3.5424437 -3.5410877 -2.9731159 -2.9728438 -2.1772431 -2.1771671 -2.1767340 -2.1767296 -2.1759071 -2.1758639 -2.1758478 -2.1757815 -2.1747315 -2.1747078 -0.4646618 -0.3986472 0.0425380 0.0873027 0.1175926 0.1414352 0.1653728 0.1906058 0.2234837 0.2774935 0.2966885 0.3058141 0.3229418 0.3289726 0.4106793 0.4155472 0.4638521 0.5326283 0.6979873 0.8026875 0.8251376 0.8361237 0.9052212 0.9138739 0.9480308 0.9894571 1.0309463 1.0802189 1.1118177 1.2060433 1.2517564 1.3178871 1.3640728 1.4208115 1.4930343 1.5422120 1.5757789 1.6094682 1.6212068 1.6897131 1.7771645 1.7904718 1.8450420 1.9088229 1.9380839 1.9759205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.33333 310 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523813 -3.5502513 -3.5463570 -3.5442701 -3.5424441 -3.5410879 -2.9731151 -2.9728445 -2.1772393 -2.1771720 -2.1767295 -2.1767162 -2.1759169 -2.1758480 -2.1758418 -2.1757932 -2.1747280 -2.1747083 -0.4623391 -0.4022489 0.0493148 0.0819532 0.1203991 0.1401758 0.1684500 0.1905482 0.2238434 0.2776827 0.2997595 0.3070533 0.3232180 0.3289437 0.3999168 0.4180593 0.4522064 0.5343083 0.7023830 0.8019834 0.8110722 0.8607144 0.9053620 0.9082927 0.9475772 0.9905032 1.0187267 1.0814460 1.1127353 1.2124303 1.2699346 1.3125956 1.3795762 1.4133892 1.5082180 1.5452632 1.5665171 1.6089126 1.6383450 1.6713234 1.7523983 1.7575309 1.8569129 1.8879945 1.9490939 1.9563476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1782.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1018.320 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.20000 0.40000 311 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523820 -3.5502515 -3.5463574 -3.5442702 -3.5424453 -3.5410878 -2.9731145 -2.9728451 -2.1772368 -2.1771828 -2.1767247 -2.1767134 -2.1759001 -2.1758479 -2.1758339 -2.1757998 -2.1747362 -2.1747191 -0.4603308 -0.4052442 0.0562757 0.0762293 0.1226122 0.1393125 0.1707403 0.1905124 0.2239121 0.2780273 0.3020822 0.3084956 0.3234591 0.3289274 0.3920394 0.4213893 0.4416455 0.5331660 0.7152585 0.7813199 0.8100350 0.8879400 0.9036093 0.9088801 0.9470518 0.9934596 1.0028728 1.0529965 1.1445300 1.2218228 1.2608442 1.3271527 1.3859619 1.4167306 1.5029975 1.5448140 1.5690379 1.6251924 1.6452666 1.6586002 1.7107381 1.7531280 1.8460230 1.8713023 1.9333577 1.9868128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7021.496 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1755.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 624.133 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.220 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.20000 0.46667 312 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523820 -3.5502515 -3.5463572 -3.5442699 -3.5424445 -3.5410879 -2.9731142 -2.9728454 -2.1772349 -2.1771839 -2.1767215 -2.1767126 -2.1758890 -2.1758485 -2.1758119 -2.1757889 -2.1747250 -2.1747123 -0.4591407 -0.4069694 0.0628994 0.0703175 0.1238491 0.1388739 0.1719650 0.1904976 0.2238725 0.2782839 0.3032369 0.3096200 0.3236096 0.3289225 0.3878118 0.4256602 0.4333918 0.5317427 0.7340226 0.7575659 0.8107909 0.8991568 0.9037971 0.9216338 0.9430974 0.9857017 1.0038658 1.0311208 1.1656219 1.2330924 1.2461451 1.3295684 1.3987997 1.4218106 1.4988100 1.5224928 1.6001180 1.6298472 1.6310742 1.6605972 1.6925777 1.7570851 1.8172807 1.8755272 1.9242427 1.9872227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.00000 313 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522631 -3.5497850 -3.5468311 -3.5443985 -3.5423763 -3.5411504 -2.9730997 -2.9728506 -2.1772409 -2.1771548 -2.1767552 -2.1767507 -2.1759334 -2.1758839 -2.1758323 -2.1757772 -2.1747404 -2.1747100 -0.4623800 -0.3881348 0.0363052 0.0952728 0.1040558 0.1406683 0.1511280 0.1966038 0.2170257 0.2793846 0.2805663 0.3007015 0.3182879 0.3235205 0.4157831 0.4428685 0.4632723 0.5114431 0.7386156 0.7607239 0.8025519 0.8856623 0.8986714 0.9458298 0.9629915 0.9707866 0.9999282 1.0775018 1.1557215 1.1913706 1.1943655 1.3059978 1.3598259 1.4323141 1.4905832 1.5325420 1.5664298 1.6089550 1.7023886 1.7677899 1.7813119 1.7994841 1.8913119 1.9085675 1.9620216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.06667 314 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522631 -3.5497850 -3.5468317 -3.5443986 -3.5423767 -3.5411501 -2.9730995 -2.9728507 -2.1772487 -2.1771517 -2.1767611 -2.1767515 -2.1759310 -2.1758907 -2.1758411 -2.1757795 -2.1747395 -2.1747112 -0.4620102 -0.3887474 0.0369980 0.0937617 0.1055463 0.1408906 0.1513018 0.1965645 0.2172591 0.2767712 0.2834776 0.3007807 0.3183423 0.3235097 0.4160221 0.4357907 0.4689825 0.5111464 0.7289863 0.7703455 0.8037171 0.8753944 0.8988944 0.9513959 0.9646662 0.9722137 1.0014122 1.0773080 1.1605747 1.1819948 1.1957200 1.3145721 1.3631973 1.4197342 1.4921299 1.5330675 1.5798205 1.6071167 1.7035432 1.7365286 1.7711118 1.8244716 1.9069124 1.9184230 1.9552746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1066.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.24000 0.13333 315 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522624 -3.5497844 -3.5468314 -3.5443983 -3.5423759 -3.5411506 -2.9730991 -2.9728511 -2.1772320 -2.1771512 -2.1767549 -2.1767415 -2.1759114 -2.1758733 -2.1758310 -2.1757648 -2.1747288 -2.1746981 -0.4609331 -0.3905064 0.0390036 0.0904192 0.1088608 0.1413805 0.1519053 0.1964725 0.2178721 0.2740700 0.2870909 0.3009998 0.3185081 0.3234877 0.4166787 0.4241815 0.4743963 0.5126144 0.7131114 0.7873420 0.8068663 0.8582422 0.8951129 0.9432846 0.9736547 0.9876566 1.0061921 1.0759221 1.1649019 1.1751175 1.1946950 1.3300814 1.3734636 1.3960563 1.4957353 1.5441500 1.5834240 1.6138046 1.6865909 1.7283158 1.7423851 1.8556473 1.9141908 1.9435119 1.9535759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.20000 316 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522627 -3.5497850 -3.5468312 -3.5443984 -3.5423743 -3.5411523 -2.9730984 -2.9728518 -2.1772208 -2.1771531 -2.1767526 -2.1767394 -2.1759088 -2.1758828 -2.1758384 -2.1757834 -2.1747357 -2.1746936 -0.4592521 -0.3931835 0.0421228 0.0862476 0.1130110 0.1417757 0.1530227 0.1963582 0.2186199 0.2718763 0.2907804 0.3013290 0.3187547 0.3234556 0.4130187 0.4181880 0.4715382 0.5186889 0.6986252 0.8038972 0.8137799 0.8397801 0.8905826 0.9321445 0.9771877 0.9944680 1.0266443 1.0768878 1.1449367 1.1909734 1.2006187 1.3310100 1.3724615 1.4035012 1.5046992 1.5506132 1.5745240 1.6260205 1.6549096 1.7083968 1.7676711 1.8533368 1.8995659 1.9407853 1.9678793 1.9953767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.26667 317 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522631 -3.5497852 -3.5468309 -3.5443984 -3.5423744 -3.5411525 -2.9730977 -2.9728525 -2.1772167 -2.1771667 -2.1767468 -2.1767347 -2.1759069 -2.1758766 -2.1758356 -2.1757816 -2.1747360 -2.1747036 -0.4571556 -0.3964103 0.0460886 0.0815853 0.1175236 0.1419058 0.1545469 0.1962647 0.2192349 0.2702885 0.2942928 0.3017246 0.3190528 0.3234172 0.4046625 0.4195482 0.4626664 0.5259583 0.6897336 0.8058156 0.8218668 0.8337200 0.8893234 0.9229408 0.9770503 0.9938382 1.0378195 1.0962463 1.1215272 1.1956853 1.2244741 1.3126275 1.3791116 1.4234361 1.5120024 1.5426307 1.5816042 1.6242789 1.6406081 1.6914333 1.8021743 1.8197989 1.8795827 1.9161166 1.9452061 1.9976721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.33333 318 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522636 -3.5497854 -3.5468319 -3.5443990 -3.5423753 -3.5411529 -2.9730970 -2.9728531 -2.1772287 -2.1771692 -2.1767445 -2.1767404 -2.1759233 -2.1758753 -2.1758412 -2.1757977 -2.1747366 -2.1747139 -0.4549409 -0.3996938 0.0506325 0.0766230 0.1218357 0.1418475 0.1561234 0.1961934 0.2195500 0.2693004 0.2973331 0.3021161 0.3193373 0.3233830 0.3992010 0.4211523 0.4518134 0.5304680 0.6895034 0.7882260 0.8185040 0.8546179 0.8932451 0.9166933 0.9692772 0.9977675 1.0351273 1.0951675 1.1304628 1.2021698 1.2430687 1.3011969 1.3912839 1.4240596 1.5040283 1.5599112 1.5823346 1.6229372 1.6455280 1.6773929 1.7859899 1.7970639 1.8701247 1.8849514 1.9542525 1.9939366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.641 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.40000 319 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522640 -3.5497853 -3.5468317 -3.5443988 -3.5423753 -3.5411531 -2.9730964 -2.9728537 -2.1772217 -2.1771735 -2.1767420 -2.1767367 -2.1759218 -2.1758692 -2.1758399 -2.1758006 -2.1747346 -2.1747094 -0.4530242 -0.4024369 0.0555118 0.0715166 0.1252604 0.1417655 0.1573782 0.1961576 0.2195987 0.2688100 0.2995623 0.3024531 0.3195576 0.3233811 0.3967604 0.4226161 0.4418584 0.5317082 0.6983650 0.7641603 0.8195295 0.8702267 0.9016676 0.9149982 0.9580440 1.0050750 1.0309480 1.0685694 1.1628424 1.2117164 1.2405703 1.3139239 1.3898571 1.4170445 1.4947144 1.5712566 1.5983368 1.6321709 1.6535617 1.6650182 1.7483461 1.7770887 1.8299640 1.9016395 1.9696725 1.9989730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2340.499 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1620.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 638.318 Mflops Seclr4(Backtransform (CPU)) : 0.010 557.589 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.24000 0.46667 320 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522635 -3.5497848 -3.5468317 -3.5443983 -3.5423752 -3.5411526 -2.9730961 -2.9728539 -2.1772162 -2.1771724 -2.1767338 -2.1767303 -2.1758850 -2.1758590 -2.1758219 -2.1757869 -2.1747185 -2.1747098 -0.4518873 -0.4040223 0.0603676 0.0665625 0.1271594 0.1417333 0.1580616 0.1961474 0.2195436 0.2686352 0.3007101 0.3026717 0.3196819 0.3233888 0.3963382 0.4235740 0.4355633 0.5314868 0.7131527 0.7418516 0.8202732 0.8773971 0.9061676 0.9211558 0.9483083 1.0128450 1.0306992 1.0461317 1.1835941 1.2220553 1.2300632 1.3301331 1.3856602 1.4025664 1.5049001 1.5495550 1.6309083 1.6452018 1.6606083 1.6696936 1.7012238 1.7632546 1.8148990 1.9007433 1.9768604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.28000 0.00000 321 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520821 -3.5492959 -3.5473295 -3.5445879 -3.5422973 -3.5412252 -2.9730792 -2.9728614 -2.1772222 -2.1771297 -2.1767600 -2.1767578 -2.1759447 -2.1759008 -2.1758287 -2.1757815 -2.1747260 -2.1747093 -0.4536982 -0.3872596 0.0451373 0.0880930 0.0942118 0.1364208 0.1543141 0.2033214 0.2123123 0.2715866 0.2815029 0.2968431 0.3152242 0.3172810 0.4208147 0.4256596 0.4503592 0.5091249 0.7401043 0.7702717 0.8122132 0.8816301 0.8877974 0.9425780 0.9489626 1.0065170 1.0210092 1.0671455 1.1530963 1.1824708 1.2102634 1.2819657 1.3670487 1.4765181 1.4863718 1.5291843 1.5747279 1.6448090 1.7376823 1.7768594 1.7965681 1.8122870 1.8581843 1.9123710 1.9720894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 792.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.742 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.28000 0.06667 322 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520822 -3.5492955 -3.5473294 -3.5445878 -3.5422968 -3.5412246 -2.9730790 -2.9728615 -2.1772138 -2.1771349 -2.1767624 -2.1767519 -2.1759364 -2.1758899 -2.1758178 -2.1757731 -2.1747146 -2.1746864 -0.4533528 -0.3877905 0.0451475 0.0861046 0.0968356 0.1368032 0.1542080 0.2032624 0.2125385 0.2704909 0.2826735 0.2968956 0.3152846 0.3172704 0.4201997 0.4211189 0.4562205 0.5083367 0.7298892 0.7805904 0.8126944 0.8695922 0.8857272 0.9443979 0.9566288 1.0086028 1.0225557 1.0699485 1.1525785 1.1796628 1.2086799 1.2923172 1.3677390 1.4439686 1.5060968 1.5364083 1.5840735 1.6422500 1.7300236 1.7617803 1.7659772 1.8474828 1.8842814 1.9130212 1.9735717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.28000 0.13333 323 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520826 -3.5492958 -3.5473299 -3.5445879 -3.5422974 -3.5412256 -2.9730787 -2.9728619 -2.1772206 -2.1771376 -2.1767715 -2.1767582 -2.1759339 -2.1758991 -2.1758313 -2.1757843 -2.1747240 -2.1746914 -0.4523477 -0.3893189 0.0452870 0.0825561 0.1021669 0.1378093 0.1539014 0.2031154 0.2131204 0.2681778 0.2851714 0.2970130 0.3154458 0.3172362 0.4111737 0.4218560 0.4652920 0.5073682 0.7122602 0.7980335 0.8145242 0.8490366 0.8799069 0.9352356 0.9758599 1.0156651 1.0286174 1.0774909 1.1518370 1.1773604 1.2034252 1.3151563 1.3696272 1.4082230 1.5206667 1.5503539 1.5882364 1.6473510 1.6974402 1.7394334 1.7628491 1.8784041 1.9146180 1.9287468 1.9791941 1.9989749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.28000 0.20000 324 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520829 -3.5492961 -3.5473295 -3.5445875 -3.5422949 -3.5412273 -2.9730781 -2.9728624 -2.1772153 -2.1771344 -2.1767634 -2.1767533 -2.1759217 -2.1758984 -2.1758281 -2.1757889 -2.1747296 -2.1746917 -0.4507788 -0.3916533 0.0458000 0.0784889 0.1088324 0.1391323 0.1534222 0.2029635 0.2138353 0.2657522 0.2879119 0.2971598 0.3156685 0.3171957 0.4036610 0.4229994 0.4687643 0.5100956 0.6950914 0.8069872 0.8225597 0.8309286 0.8751856 0.9265806 0.9753842 1.0266086 1.0461638 1.0896900 1.1494963 1.1812538 1.1987889 1.3236223 1.3768570 1.3947199 1.5300317 1.5567515 1.5784364 1.6593393 1.6649195 1.7269915 1.7834671 1.8725171 1.9211586 1.9432868 1.9688994 1.9851728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.28000 0.26667 325 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520823 -3.5492961 -3.5473301 -3.5445879 -3.5422958 -3.5412273 -2.9730774 -2.9728630 -2.1772139 -2.1771464 -2.1767632 -2.1767490 -2.1759180 -2.1759107 -2.1758367 -2.1757878 -2.1747363 -2.1747087 -0.4488227 -0.3944818 0.0468897 0.0741085 0.1161312 0.1404767 0.1527580 0.2028482 0.2144320 0.2636629 0.2903554 0.2972335 0.3158676 0.3171593 0.3992551 0.4242313 0.4643280 0.5173086 0.6820738 0.7938044 0.8237407 0.8369659 0.8780249 0.9203016 0.9636880 1.0322201 1.0637130 1.1141602 1.1382896 1.1890971 1.2043997 1.3043995 1.3893591 1.4128097 1.5093641 1.5687216 1.5758191 1.6489058 1.6659551 1.7166470 1.8187962 1.8389225 1.8975333 1.9376313 1.9442652 1.9649091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.28000 0.33333 326 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520821 -3.5492963 -3.5473301 -3.5445882 -3.5422958 -3.5412269 -2.9730768 -2.9728636 -2.1772155 -2.1771602 -2.1767643 -2.1767483 -2.1758982 -2.1758893 -2.1758359 -2.1757970 -2.1747331 -2.1747044 -0.4467556 -0.3973754 0.0486262 0.0696587 0.1232047 0.1417340 0.1517806 0.2027901 0.2147641 0.2621224 0.2923286 0.2971169 0.3160032 0.3171468 0.3985659 0.4249210 0.4559587 0.5244661 0.6764183 0.7707612 0.8253409 0.8447779 0.8887614 0.9171763 0.9517959 1.0351998 1.0706662 1.1195989 1.1488241 1.1948951 1.2179638 1.2898699 1.3955934 1.4277046 1.4869588 1.5686431 1.5934692 1.6518981 1.6639045 1.7073763 1.7963659 1.8309538 1.8854776 1.9067330 1.9481018 1.9617310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.28000 0.40000 327 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520825 -3.5492960 -3.5473302 -3.5445883 -3.5422963 -3.5412270 -2.9730763 -2.9728641 -2.1772121 -2.1771516 -2.1767751 -2.1767612 -2.1759110 -2.1758823 -2.1758403 -2.1758016 -2.1747327 -2.1747098 -0.4449660 -0.3998062 0.0508630 0.0655052 0.1289772 0.1430986 0.1502994 0.2027777 0.2148418 0.2611636 0.2938070 0.2967347 0.3160727 0.3171542 0.4013620 0.4238260 0.4479380 0.5286755 0.6793900 0.7473302 0.8271714 0.8501349 0.8969133 0.9143335 0.9503294 1.0348116 1.0734271 1.1005566 1.1781625 1.2054975 1.2196733 1.2986014 1.3888680 1.4105497 1.4934304 1.5832934 1.6121281 1.6309420 1.6773740 1.7083233 1.7504388 1.8174409 1.8540325 1.9168693 1.9550758 1.9777413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.895 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.28000 0.46667 328 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520828 -3.5492961 -3.5473303 -3.5445882 -3.5422971 -3.5412274 -2.9730761 -2.9728643 -2.1772100 -2.1771555 -2.1767737 -2.1767585 -2.1759286 -2.1758844 -2.1758337 -2.1758007 -2.1747306 -2.1747236 -0.4439039 -0.4012177 0.0529212 0.0624584 0.1322354 0.1448044 0.1484120 0.2027846 0.2148096 0.2607229 0.2948349 0.2961759 0.3161068 0.3171594 0.4057885 0.4204509 0.4436138 0.5301751 0.6873905 0.7291863 0.8280921 0.8539542 0.9010010 0.9076088 0.9588625 1.0312860 1.0745569 1.0887824 1.1921144 1.2100211 1.2234240 1.3211893 1.3702449 1.3895388 1.5118840 1.5877306 1.6183274 1.6381563 1.6746919 1.7051894 1.7327541 1.7950500 1.8428728 1.9114538 1.9555611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.32000 0.00000 329 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518419 -3.5487912 -3.5478441 -3.5448357 -3.5422090 -3.5413086 -2.9730572 -2.9728741 -2.1771898 -2.1771411 -2.1767650 -2.1767582 -2.1759361 -2.1758999 -2.1758056 -2.1757765 -2.1746985 -2.1746970 -0.4443671 -0.3871970 0.0508877 0.0797785 0.0852249 0.1378412 0.1579368 0.2069845 0.2108022 0.2645993 0.2821075 0.2923890 0.3106351 0.3122193 0.4120088 0.4241118 0.4393665 0.5054897 0.7470230 0.7770282 0.8203446 0.8697508 0.8802450 0.9335451 0.9484730 1.0005316 1.0601356 1.0636582 1.1532935 1.1847632 1.2317634 1.2714786 1.3655762 1.4657073 1.5189892 1.5438131 1.5973643 1.6861759 1.7416459 1.7978523 1.8069874 1.8207633 1.8336834 1.8519976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1550.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 578.885 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.931 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.32000 0.06667 330 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518422 -3.5487916 -3.5478442 -3.5448357 -3.5422094 -3.5413081 -2.9730571 -2.9728742 -2.1771946 -2.1771449 -2.1767715 -2.1767623 -2.1759524 -2.1759081 -2.1758156 -2.1757897 -2.1747172 -2.1746874 -0.4440544 -0.3876353 0.0499447 0.0770669 0.0894112 0.1381954 0.1577927 0.2070745 0.2108493 0.2639438 0.2825395 0.2924405 0.3106213 0.3122468 0.4078412 0.4250542 0.4446278 0.5047030 0.7345649 0.7892395 0.8207552 0.8587194 0.8755328 0.9395754 0.9478685 1.0085434 1.0595318 1.0676920 1.1519369 1.1838504 1.2352040 1.2770176 1.3645119 1.4465249 1.5188721 1.5619147 1.6012082 1.6803774 1.7248040 1.7831061 1.7951001 1.8408924 1.8546918 1.8666797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.32000 0.13333 331 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518417 -3.5487915 -3.5478443 -3.5448357 -3.5422076 -3.5413089 -2.9730568 -2.9728745 -2.1772078 -2.1771390 -2.1767756 -2.1767618 -2.1759409 -2.1759061 -2.1758122 -2.1757817 -2.1747171 -2.1746890 -0.4431441 -0.3888993 0.0477752 0.0732204 0.0970399 0.1391400 0.1573766 0.2073232 0.2109781 0.2622834 0.2835799 0.2925394 0.3105813 0.3123126 0.4013919 0.4263010 0.4552804 0.5029928 0.7142078 0.8045325 0.8244516 0.8373468 0.8689617 0.9305464 0.9577197 1.0271015 1.0657716 1.0761116 1.1510733 1.1833269 1.2338739 1.2977532 1.3594418 1.4154464 1.5296454 1.5684634 1.6104131 1.6806351 1.6923225 1.7678700 1.7933199 1.8472336 1.8891916 1.9013396 1.9735570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.895 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.32000 0.20000 332 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518417 -3.5487916 -3.5478445 -3.5448357 -3.5422081 -3.5413095 -2.9730563 -2.9728750 -2.1772046 -2.1771430 -2.1767745 -2.1767581 -2.1759366 -2.1759113 -2.1758186 -2.1757878 -2.1747290 -2.1746982 -0.4417245 -0.3908383 0.0455263 0.0691711 0.1060166 0.1403697 0.1566842 0.2076779 0.2111217 0.2601834 0.2847398 0.2925378 0.3105351 0.3123537 0.3971422 0.4276076 0.4643600 0.5028628 0.6941242 0.7977493 0.8247054 0.8376057 0.8658861 0.9224144 0.9524143 1.0525808 1.0702543 1.0988028 1.1541615 1.1842218 1.2248343 1.3155162 1.3566767 1.3994992 1.5378544 1.5542633 1.6095087 1.6686307 1.6984710 1.7609386 1.8020417 1.8489191 1.8897091 1.9245781 1.9550555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1882.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1882.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 627.407 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.32000 0.26667 333 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518418 -3.5487924 -3.5478457 -3.5448363 -3.5422088 -3.5413103 -2.9730557 -2.9728755 -2.1772063 -2.1771647 -2.1767885 -2.1767846 -2.1759283 -2.1759121 -2.1758394 -2.1758107 -2.1747413 -2.1747109 -0.4399557 -0.3932017 0.0439418 0.0649680 0.1154286 0.1415644 0.1556608 0.2080909 0.2111836 0.2581288 0.2857468 0.2922548 0.3104884 0.3123303 0.3963800 0.4287970 0.4663446 0.5079889 0.6771409 0.7755500 0.8236622 0.8416794 0.8766429 0.9179891 0.9395254 1.0702343 1.0773177 1.1323266 1.1577440 1.1883759 1.2143372 1.2980508 1.3859608 1.3975289 1.5053267 1.5733013 1.5881994 1.6744988 1.7044410 1.7530905 1.8203644 1.8380957 1.8810821 1.9164639 1.9308904 1.9951384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 690.062 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.32000 0.33333 334 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518413 -3.5487921 -3.5478457 -3.5448363 -3.5422087 -3.5413101 -2.9730552 -2.9728760 -2.1772043 -2.1771607 -2.1767822 -2.1767762 -2.1759149 -2.1759105 -2.1758422 -2.1757969 -2.1747352 -2.1747040 -0.4380870 -0.3956351 0.0432899 0.0608909 0.1244607 0.1424897 0.1541934 0.2085453 0.2110787 0.2564476 0.2865460 0.2916296 0.3104778 0.3122733 0.3993350 0.4291560 0.4619655 0.5166313 0.6660045 0.7514610 0.8256091 0.8396698 0.8880491 0.9127744 0.9374862 1.0661299 1.0967334 1.1528294 1.1681447 1.1977864 1.2084518 1.2818422 1.3894614 1.4197761 1.4786616 1.5662104 1.6003976 1.6772122 1.7006181 1.7478169 1.7891334 1.8540340 1.8808185 1.9066183 1.9339865 1.9537802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.32000 0.40000 335 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518414 -3.5487920 -3.5478457 -3.5448369 -3.5422087 -3.5413103 -2.9730548 -2.9728764 -2.1772109 -2.1771662 -2.1767830 -2.1767767 -2.1759126 -2.1759060 -2.1758208 -2.1758002 -2.1747305 -2.1747055 -0.4364693 -0.3976925 0.0434602 0.0573980 0.1322998 0.1430207 0.1521714 0.2090356 0.2107673 0.2552998 0.2871444 0.2908184 0.3104833 0.3122126 0.4054773 0.4272550 0.4561614 0.5238847 0.6624703 0.7294667 0.8291756 0.8377939 0.8891527 0.9028876 0.9553843 1.0569476 1.1108279 1.1426874 1.1900435 1.2024632 1.2170717 1.2868745 1.3713056 1.4150667 1.4900942 1.5688281 1.6199382 1.6564447 1.6851677 1.7566061 1.7662283 1.8538287 1.8770151 1.9049283 1.9084220 1.9719817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 998.914 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.32000 0.46667 336 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518418 -3.5487919 -3.5478459 -3.5448369 -3.5422097 -3.5413106 -2.9730546 -2.9728766 -2.1772126 -2.1771570 -2.1767846 -2.1767744 -2.1759470 -2.1759005 -2.1758363 -2.1757987 -2.1747359 -2.1747301 -0.4355091 -0.3988928 0.0439366 0.0552121 0.1377611 0.1430466 0.1500803 0.2095139 0.2103449 0.2547288 0.2875255 0.2901960 0.3104997 0.3121788 0.4135814 0.4217544 0.4526790 0.5275445 0.6643953 0.7144378 0.8330494 0.8360998 0.8855476 0.8982639 0.9735263 1.0458792 1.1194886 1.1348790 1.1931475 1.1999299 1.2367922 1.3076418 1.3475077 1.3953360 1.5139516 1.5900107 1.6158788 1.6472998 1.6587414 1.7412309 1.7948804 1.8410570 1.8730191 1.8861621 1.9016831 1.9763956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.00000 337 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5515453 -3.5483664 -3.5482799 -3.5451388 -3.5421149 -3.5413995 -2.9730343 -2.9728888 -2.1772054 -2.1771390 -2.1767999 -2.1767811 -2.1759517 -2.1759148 -2.1758053 -2.1757889 -2.1747185 -2.1747008 -0.4347090 -0.3882706 0.0503365 0.0656765 0.0902068 0.1401782 0.1619859 0.2011364 0.2187441 0.2584398 0.2822898 0.2882436 0.3040706 0.3083988 0.4018652 0.4172626 0.4403880 0.5003430 0.7582811 0.7814765 0.8260005 0.8626480 0.8682125 0.9178026 0.9583925 0.9945773 1.0597155 1.0665131 1.1674747 1.2111306 1.2217348 1.3046632 1.3607966 1.4467806 1.5508332 1.5611464 1.6312602 1.7256745 1.7350086 1.7539341 1.7917107 1.7971008 1.8447023 1.8650923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 638.692 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.06667 338 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515450 -3.5483669 -3.5482799 -3.5451379 -3.5421148 -3.5413999 -2.9730342 -2.9728889 -2.1772082 -2.1771456 -2.1767920 -2.1767815 -2.1759643 -2.1759200 -2.1758063 -2.1757839 -2.1747240 -2.1747059 -0.4344384 -0.3886071 0.0488757 0.0645741 0.0930853 0.1405601 0.1618675 0.2012694 0.2187350 0.2580376 0.2821477 0.2883286 0.3040509 0.3083751 0.3988943 0.4209480 0.4426932 0.4998245 0.7423654 0.7956321 0.8261715 0.8496381 0.8674368 0.9264561 0.9469283 1.0092429 1.0535390 1.0768007 1.1669445 1.2078476 1.2345158 1.3028354 1.3585939 1.4381049 1.5304016 1.5936920 1.6234991 1.7096902 1.7295519 1.7555348 1.7923648 1.8165393 1.8467511 1.8701027 1.9879379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 593.652 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.13333 339 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515447 -3.5483668 -3.5482798 -3.5451378 -3.5421134 -3.5413993 -2.9730339 -2.9728891 -2.1771995 -2.1771459 -2.1767803 -2.1767710 -2.1759495 -2.1759161 -2.1758104 -2.1757839 -2.1747187 -2.1746917 -0.4336516 -0.3895802 0.0454598 0.0618852 0.1001805 0.1415752 0.1615168 0.2016364 0.2186878 0.2569374 0.2818418 0.2883985 0.3040146 0.3082803 0.3950991 0.4261312 0.4499650 0.4985062 0.7190365 0.8013057 0.8288080 0.8383182 0.8629103 0.9291309 0.9370640 1.0261520 1.0684034 1.0864274 1.1671473 1.2065392 1.2569461 1.3010978 1.3495979 1.4183153 1.5270038 1.5873264 1.6368214 1.6976523 1.7122558 1.7591739 1.7993337 1.8292142 1.8654045 1.8780824 1.9652859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.20000 340 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515449 -3.5483671 -3.5482803 -3.5451378 -3.5421140 -3.5413998 -2.9730336 -2.9728895 -2.1771967 -2.1771492 -2.1767875 -2.1767846 -2.1759416 -2.1759134 -2.1758238 -2.1757865 -2.1747194 -2.1746986 -0.4324261 -0.3910810 0.0417036 0.0583354 0.1092287 0.1428986 0.1609248 0.2021699 0.2186049 0.2553886 0.2815123 0.2880926 0.3039699 0.3081109 0.3940355 0.4295371 0.4602049 0.4974917 0.6961451 0.7813048 0.8251216 0.8483781 0.8653706 0.9209926 0.9291372 1.0441686 1.0900278 1.1061178 1.1697098 1.2072027 1.2646580 1.3133594 1.3345327 1.4037968 1.5276070 1.5621337 1.6314026 1.6947329 1.7240267 1.7684038 1.7966670 1.8269942 1.8609698 1.9058548 1.9571110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7566.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 672.536 Mflops Seclr4(Backtransform (CPU)) : 0.010 586.057 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.26667 341 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515446 -3.5483680 -3.5482805 -3.5451385 -3.5421147 -3.5414007 -2.9730331 -2.9728899 -2.1771991 -2.1771595 -2.1767978 -2.1767849 -2.1759431 -2.1759213 -2.1758361 -2.1758217 -2.1747377 -2.1747136 -0.4309016 -0.3929216 0.0386028 0.0544103 0.1187735 0.1441715 0.1600409 0.2027667 0.2184932 0.2537136 0.2812558 0.2872531 0.3039336 0.3079139 0.3964210 0.4316687 0.4677435 0.4999389 0.6756423 0.7559067 0.8216596 0.8461588 0.8809813 0.9113771 0.9252340 1.0679177 1.0908328 1.1473874 1.1742266 1.2083809 1.2548706 1.2992660 1.3611556 1.3946321 1.5039850 1.5711424 1.5975794 1.7079621 1.7285929 1.7825341 1.7837109 1.8141212 1.8783038 1.8984670 1.9451504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 677.723 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.154 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.33333 342 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515444 -3.5483682 -3.5482802 -3.5451386 -3.5421145 -3.5414000 -2.9730327 -2.9728903 -2.1771961 -2.1771649 -2.1767950 -2.1767803 -2.1759253 -2.1759168 -2.1758268 -2.1758009 -2.1747310 -2.1746996 -0.4292932 -0.3948315 0.0365483 0.0506003 0.1278382 0.1451030 0.1587773 0.2033231 0.2183711 0.2522213 0.2811004 0.2860299 0.3039188 0.3077650 0.4019631 0.4325728 0.4683061 0.5081465 0.6596448 0.7314395 0.8191025 0.8437725 0.8830685 0.8990657 0.9432705 1.0829323 1.0956767 1.1736951 1.1875162 1.2101112 1.2456181 1.2833669 1.3771392 1.4014314 1.4831106 1.5699577 1.5918306 1.6974930 1.7159905 1.7805913 1.7932830 1.8082409 1.8646175 1.9257532 1.9327140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1882.221 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 627.407 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.40000 343 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515439 -3.5483682 -3.5482804 -3.5451387 -3.5421151 -3.5414006 -2.9730324 -2.9728906 -2.1771957 -2.1771662 -2.1767932 -2.1767805 -2.1759477 -2.1759193 -2.1758266 -2.1757991 -2.1747274 -2.1747227 -0.4279021 -0.3964580 0.0355332 0.0474468 0.1356265 0.1454418 0.1571074 0.2037389 0.2182580 0.2511275 0.2810274 0.2848105 0.3039207 0.3076794 0.4096718 0.4314478 0.4650838 0.5176011 0.6500581 0.7106397 0.8183816 0.8426105 0.8734738 0.8945990 0.9694606 1.0735879 1.1162018 1.1673435 1.2003097 1.2239359 1.2466344 1.2861900 1.3525008 1.4187335 1.4840824 1.5640001 1.6076958 1.6605105 1.6985709 1.7816348 1.7957244 1.8274705 1.8429375 1.9215054 1.9600203 1.9735717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 696.917 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.36000 0.46667 344 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5515439 -3.5483680 -3.5482804 -3.5451392 -3.5421152 -3.5414005 -2.9730322 -2.9728908 -2.1771949 -2.1771608 -2.1767875 -2.1767827 -2.1759443 -2.1759090 -2.1758253 -2.1758079 -2.1747306 -2.1747186 -0.4270768 -0.3974124 0.0352410 0.0455814 0.1413002 0.1447311 0.1555809 0.2039582 0.2181885 0.2505588 0.2810173 0.2840437 0.3039273 0.3076442 0.4175779 0.4277131 0.4624309 0.5234049 0.6467389 0.6976259 0.8188875 0.8420843 0.8660327 0.8931292 0.9910318 1.0610525 1.1332836 1.1535235 1.2064847 1.2241297 1.2619382 1.2993074 1.3325251 1.4058038 1.5073282 1.5751926 1.6106146 1.6255246 1.6864317 1.7777981 1.8034278 1.8206209 1.8665038 1.9044539 1.9430000 1.9599744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.40000 0.00000 345 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5511951 -3.5488883 -3.5477690 -3.5454899 -3.5420154 -3.5414960 -2.9730110 -2.9729055 -2.1771933 -2.1771459 -2.1768026 -2.1767871 -2.1759382 -2.1759257 -2.1757963 -2.1757923 -2.1747045 -2.1746998 -0.4250921 -0.3907507 0.0461188 0.0540575 0.1006158 0.1409806 0.1664561 0.1949170 0.2267502 0.2532318 0.2820801 0.2849899 0.2982691 0.3035911 0.3950873 0.4068806 0.4480495 0.4936692 0.7725421 0.7848586 0.8266522 0.8579159 0.8603346 0.8985487 0.9725579 0.9924004 1.0536829 1.0541627 1.1741682 1.2049831 1.2692951 1.3455316 1.3564118 1.4409685 1.5735396 1.5774346 1.6526216 1.6732381 1.7362076 1.7470567 1.7614176 1.7912303 1.8793409 1.8904350 1.9776030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 794.050 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.293 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.40000 0.06667 346 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511959 -3.5488886 -3.5477690 -3.5454893 -3.5420152 -3.5414967 -2.9730110 -2.9729055 -2.1771925 -2.1771467 -2.1768131 -2.1767941 -2.1759368 -2.1759271 -2.1758025 -2.1757989 -2.1747130 -2.1747086 -0.4248755 -0.3909805 0.0446349 0.0533151 0.1028675 0.1414668 0.1663788 0.1950299 0.2267261 0.2530024 0.2814792 0.2850957 0.2982555 0.3035188 0.3933991 0.4109445 0.4493604 0.4934994 0.7521254 0.7991590 0.8246641 0.8487134 0.8631775 0.9067327 0.9527142 1.0090880 1.0435641 1.0752784 1.1734062 1.2119767 1.2712190 1.3428569 1.3538818 1.4370546 1.5435396 1.6131761 1.6322678 1.6757273 1.7348093 1.7410015 1.7747117 1.8050850 1.8776386 1.8791182 1.9793617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7381.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 656.134 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.163 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.40000 0.13333 347 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511956 -3.5488889 -3.5477688 -3.5454895 -3.5420141 -3.5414959 -2.9730108 -2.9729057 -2.1772032 -2.1771512 -2.1768112 -2.1767958 -2.1759542 -2.1759282 -2.1758183 -2.1757873 -2.1747208 -2.1747050 -0.4242459 -0.3916474 0.0410652 0.0511454 0.1087818 0.1427658 0.1661541 0.1953585 0.2266544 0.2523535 0.2802109 0.2849314 0.2982185 0.3033226 0.3922774 0.4185421 0.4535933 0.4930667 0.7263128 0.7891009 0.8294293 0.8505464 0.8613969 0.9146482 0.9328734 1.0109825 1.0721370 1.0923803 1.1728305 1.2294206 1.2782160 1.3344891 1.3453545 1.4259387 1.5296334 1.5864916 1.6491503 1.6895770 1.7041602 1.7419471 1.8116809 1.8268810 1.8515778 1.8804860 1.9805493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.799 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.40000 0.20000 348 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511960 -3.5488888 -3.5477690 -3.5454892 -3.5420145 -3.5414963 -2.9730105 -2.9729059 -2.1772028 -2.1771543 -2.1768035 -2.1767850 -2.1759572 -2.1759229 -2.1758175 -2.1757909 -2.1747182 -2.1747073 -0.4232674 -0.3926823 0.0369052 0.0478955 0.1167080 0.1444783 0.1657753 0.1958603 0.2265506 0.2513824 0.2788382 0.2840658 0.2981780 0.3030809 0.3941312 0.4256144 0.4610290 0.4927355 0.7010539 0.7636372 0.8274530 0.8531818 0.8727947 0.9075284 0.9242033 1.0228170 1.0994051 1.1158911 1.1742644 1.2478966 1.2917172 1.3203361 1.3335632 1.4134436 1.5249380 1.5576989 1.6434362 1.6789513 1.7163235 1.7470476 1.8074433 1.8356641 1.8640696 1.8976829 1.9760892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 684.444 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.713 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.40000 0.26667 349 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511960 -3.5488888 -3.5477697 -3.5454894 -3.5420148 -3.5414972 -2.9730102 -2.9729062 -2.1771914 -2.1771598 -2.1768043 -2.1767913 -2.1759582 -2.1759266 -2.1758213 -2.1758110 -2.1747359 -2.1747126 -0.4220534 -0.3939610 0.0331818 0.0441430 0.1252192 0.1461650 0.1651985 0.1964619 0.2264277 0.2502544 0.2776363 0.2825613 0.2981480 0.3028765 0.3990582 0.4306402 0.4697137 0.4940925 0.6776522 0.7367876 0.8213633 0.8502202 0.8818619 0.8937054 0.9338036 1.0463333 1.1025573 1.1511927 1.1833160 1.2579155 1.2850070 1.3142785 1.3420906 1.4000657 1.5078829 1.5620178 1.6086568 1.6777588 1.7270707 1.7292248 1.8032486 1.8431144 1.8939895 1.9051152 1.9742471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3820.349 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 664.408 Mflops Seclr4(Backtransform (CPU)) : 0.010 589.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.40000 0.33333 350 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511959 -3.5488896 -3.5477697 -3.5454899 -3.5420152 -3.5414974 -2.9730099 -2.9729065 -2.1771922 -2.1771712 -2.1768126 -2.1767939 -2.1759564 -2.1759359 -2.1758333 -2.1758230 -2.1747385 -2.1747154 -0.4207767 -0.3953000 0.0304061 0.0404976 0.1332383 0.1474754 0.1643647 0.1970672 0.2263054 0.2491649 0.2767178 0.2807905 0.2981285 0.3027580 0.4063091 0.4334922 0.4743216 0.5005897 0.6577758 0.7119531 0.8153589 0.8482553 0.8704517 0.8899455 0.9589481 1.0731180 1.0996212 1.1613154 1.2096191 1.2531544 1.2795173 1.3044812 1.3710197 1.3875336 1.4943911 1.5774854 1.5787540 1.6778091 1.6862311 1.7293508 1.8092646 1.8411399 1.8916372 1.9392648 1.9632381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 687.821 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.352 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.40000 0.40000 351 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511952 -3.5488896 -3.5477695 -3.5454897 -3.5420150 -3.5414972 -2.9730096 -2.9729067 -2.1771894 -2.1771627 -2.1768085 -2.1767895 -2.1759508 -2.1759336 -2.1758252 -2.1758012 -2.1747241 -2.1747201 -0.4196754 -0.3964504 0.0287246 0.0375410 0.1398783 0.1481840 0.1632964 0.1975674 0.2262114 0.2483206 0.2761238 0.2792330 0.2981226 0.3027145 0.4145064 0.4341664 0.4740107 0.5106170 0.6433747 0.6917552 0.8115664 0.8460303 0.8588677 0.8884301 0.9879210 1.0873790 1.1020209 1.1567790 1.2175911 1.2576769 1.2857486 1.3068559 1.3526885 1.4136726 1.4855208 1.5666675 1.5927868 1.6362804 1.6835789 1.7270902 1.7881371 1.8455641 1.8962167 1.9517448 1.9753222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 643.918 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.40000 0.46667 352 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5511946 -3.5488896 -3.5477695 -3.5454901 -3.5420158 -3.5414964 -2.9730095 -2.9729068 -2.1771832 -2.1771698 -2.1767939 -2.1767823 -2.1759528 -2.1759243 -2.1758301 -2.1758107 -2.1747280 -2.1747155 -0.4190234 -0.3971300 0.0280038 0.0358403 0.1441550 0.1481415 0.1623884 0.1978452 0.2261602 0.2478590 0.2758427 0.2783163 0.2981214 0.3026993 0.4212043 0.4328705 0.4726979 0.5177434 0.6359643 0.6798255 0.8101209 0.8428884 0.8541660 0.8875270 1.0111017 1.0764110 1.1219329 1.1447534 1.2189496 1.2524323 1.3035466 1.3178585 1.3362896 1.4164492 1.4946757 1.5720594 1.5907430 1.6071371 1.6826737 1.7264727 1.7742323 1.8332422 1.9284775 1.9534133 1.9633475 1.9969840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 738.462 Mflops Seclr4(Backtransform (CPU)) : 0.040 141.750 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.44000 0.00000 353 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5507999 -3.5494009 -3.5472664 -3.5458832 -3.5419118 -3.5415972 -2.9729879 -2.9729239 -2.1771782 -2.1771469 -2.1768178 -2.1767939 -2.1759412 -2.1759187 -2.1757995 -2.1757890 -2.1747056 -2.1747034 -0.4159172 -0.3948055 0.0420845 0.0458034 0.1125789 0.1388075 0.1713376 0.1885651 0.2342090 0.2489753 0.2816414 0.2828174 0.2941550 0.2984391 0.3914792 0.3985947 0.4572263 0.4856253 0.7874323 0.7885954 0.8225243 0.8509887 0.8602359 0.8812042 0.9870970 0.9937384 1.0400376 1.0454411 1.1772019 1.1921089 1.3390527 1.3553458 1.3631042 1.4657372 1.5746967 1.5860699 1.6119534 1.6489957 1.7081597 1.7139644 1.7965033 1.8235176 1.8967637 1.9019392 1.9723232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.44000 0.06667 354 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508002 -3.5494006 -3.5472664 -3.5458839 -3.5419123 -3.5415977 -2.9729879 -2.9729239 -2.1771785 -2.1771462 -2.1768153 -2.1767911 -2.1759380 -2.1759333 -2.1758065 -2.1758026 -2.1747165 -2.1747094 -0.4157675 -0.3949288 0.0407393 0.0450758 0.1143474 0.1394964 0.1713048 0.1886508 0.2341733 0.2488597 0.2808233 0.2827967 0.2941431 0.2983625 0.3911558 0.4019986 0.4581970 0.4858056 0.7628359 0.7955168 0.8256182 0.8513346 0.8620636 0.8879722 0.9610473 1.0002294 1.0438474 1.0699204 1.1766212 1.1977239 1.3395630 1.3522576 1.3619709 1.4635476 1.5555341 1.5851751 1.6172959 1.6391879 1.7073863 1.7436699 1.7893086 1.8292989 1.8730681 1.9060650 1.9895924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.865 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.44000 0.13333 355 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507998 -3.5494009 -3.5472663 -3.5458843 -3.5419107 -3.5415963 -2.9729877 -2.9729240 -2.1771893 -2.1771532 -2.1768122 -2.1767899 -2.1759370 -2.1759310 -2.1758085 -2.1757931 -2.1747107 -2.1746981 -0.4153324 -0.3952881 0.0374155 0.0428861 0.1191037 0.1413506 0.1712130 0.1889087 0.2340856 0.2485230 0.2791583 0.2821295 0.2941123 0.2982000 0.3926053 0.4092646 0.4612240 0.4863547 0.7356606 0.7742464 0.8350499 0.8555151 0.8659402 0.8963434 0.9394420 0.9899481 1.0804947 1.0945844 1.1771355 1.2145130 1.3400512 1.3411141 1.3593928 1.4567366 1.5374233 1.5760849 1.5876641 1.6580321 1.7057035 1.7666195 1.7988058 1.8401912 1.8462915 1.9111829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1863.738 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.365 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.44000 0.20000 356 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508006 -3.5494010 -3.5472665 -3.5458843 -3.5419115 -3.5415973 -2.9729876 -2.9729242 -2.1771898 -2.1771619 -2.1768102 -2.1767993 -2.1759531 -2.1759284 -2.1758143 -2.1757929 -2.1747220 -2.1747074 -0.4146591 -0.3958507 0.0333227 0.0395887 0.1256159 0.1438366 0.1710614 0.1893234 0.2339570 0.2480008 0.2772202 0.2806147 0.2940832 0.2980321 0.3969785 0.4176487 0.4665280 0.4873563 0.7087047 0.7468326 0.8327267 0.8541775 0.8786053 0.8907182 0.9343842 0.9981618 1.1067633 1.1209716 1.1832517 1.2425465 1.3197485 1.3355054 1.3598395 1.4472222 1.5305803 1.5467067 1.5901555 1.6488826 1.6949065 1.7538491 1.8095012 1.8679567 1.8695202 1.9161312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 571.096 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.44000 0.26667 357 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508001 -3.5494012 -3.5472663 -3.5458846 -3.5419117 -3.5415971 -2.9729874 -2.9729243 -2.1771899 -2.1771639 -2.1768090 -2.1768036 -2.1759580 -2.1759216 -2.1758125 -2.1758055 -2.1747197 -2.1747074 -0.4138280 -0.3965534 0.0294048 0.0358345 0.1326430 0.1463604 0.1708425 0.1898682 0.2338133 0.2473684 0.2753710 0.2785733 0.2940578 0.2979288 0.4038262 0.4252952 0.4737352 0.4894164 0.6831378 0.7193066 0.8248421 0.8505872 0.8755058 0.8842970 0.9509650 1.0213704 1.1125398 1.1432367 1.2049272 1.2757737 1.2932344 1.3218622 1.3681728 1.4356591 1.5159283 1.5498074 1.5926687 1.6229451 1.6796578 1.7102529 1.8391314 1.8854975 1.9088384 1.9250145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 694.609 Mflops Seclr4(Backtransform (CPU)) : 0.030 196.636 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.44000 0.33333 358 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5508001 -3.5494014 -3.5472662 -3.5458849 -3.5419118 -3.5415983 -2.9729872 -2.9729245 -2.1771964 -2.1771740 -2.1768045 -2.1767977 -2.1759562 -2.1759403 -2.1758265 -2.1758205 -2.1747438 -2.1747251 -0.4129604 -0.3972996 0.0262489 0.0322728 0.1391489 0.1484400 0.1705206 0.1904712 0.2336757 0.2467283 0.2738394 0.2764484 0.2940423 0.2978855 0.4120477 0.4309027 0.4799368 0.4947520 0.6604857 0.6941791 0.8164350 0.8442151 0.8648237 0.8832631 0.9789870 1.0498950 1.1110179 1.1477114 1.2329562 1.2695816 1.2984320 1.3174703 1.3845586 1.4208504 1.5070781 1.5629699 1.5830677 1.6104569 1.6571736 1.6707492 1.8458733 1.8795426 1.9281379 1.9513123 1.9952998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 664.408 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.272 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.44000 0.40000 359 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507998 -3.5494016 -3.5472668 -3.5458851 -3.5419125 -3.5415975 -2.9729870 -2.9729246 -2.1771827 -2.1771697 -2.1768082 -2.1768031 -2.1759584 -2.1759496 -2.1758183 -2.1758140 -2.1747279 -2.1747165 -0.4122164 -0.3979487 0.0241441 0.0294680 0.1442945 0.1497891 0.1701224 0.1910062 0.2335674 0.2461987 0.2727880 0.2746935 0.2940392 0.2978805 0.4200189 0.4339837 0.4824587 0.5037392 0.6428561 0.6741163 0.8103448 0.8355114 0.8605375 0.8819092 1.0090910 1.0782171 1.1037033 1.1428777 1.2286908 1.2633860 1.3088109 1.3400620 1.3962075 1.4170501 1.4947035 1.5707872 1.5764481 1.6094114 1.6209790 1.6577071 1.8172041 1.8701876 1.9441440 1.9681846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 14.1 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 614 2 allocate phsc 0.0 MB dimensions 614 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1928.963 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 964.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.781 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.44000 0.46667 360 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5507996 -3.5494016 -3.5472674 -3.5458852 -3.5419127 -3.5415979 -2.9729870 -2.9729247 -2.1771831 -2.1771700 -2.1768097 -2.1768019 -2.1759573 -2.1759439 -2.1758349 -2.1758143 -2.1747306 -2.1747238 -0.4117777 -0.3983358 0.0231345 0.0278985 0.1473171 0.1502981 0.1698034 0.1913258 0.2335084 0.2459028 0.2722725 0.2736888 0.2940357 0.2978872 0.4254923 0.4347767 0.4831153 0.5107037 0.6328678 0.6625824 0.8074006 0.8297067 0.8593111 0.8811370 1.0332103 1.0907649 1.1034825 1.1319810 1.2226927 1.2478170 1.3383744 1.3537362 1.3853943 1.4294066 1.4862150 1.5672260 1.5759074 1.5901757 1.6248817 1.6505104 1.7974364 1.8528712 1.9614641 1.9896134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.00000 361 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5503646 -3.5498959 -3.5467800 -3.5463159 -3.5418068 -3.5417014 -2.9729654 -2.9729440 -2.1771690 -2.1771612 -2.1768182 -2.1767967 -2.1759474 -2.1759369 -2.1757989 -2.1757949 -2.1747070 -2.1747027 -0.4075874 -0.4004613 0.0401277 0.0412021 0.1238917 0.1330053 0.1766438 0.1824005 0.2404085 0.2450857 0.2813432 0.2816455 0.2926755 0.2943058 0.3908844 0.3932436 0.4669209 0.4765578 0.7931498 0.7956567 0.8244195 0.8378903 0.8643362 0.8705063 0.9970189 0.9971822 1.0322373 1.0362413 1.1798266 1.1841196 1.3562008 1.3609896 1.4150279 1.4835386 1.5351813 1.5718849 1.6196522 1.6356332 1.6827711 1.6916942 1.8460430 1.8563940 1.8839986 1.8854775 1.9965869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.06667 362 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503645 -3.5498955 -3.5467799 -3.5463156 -3.5418069 -3.5417017 -2.9729654 -2.9729440 -2.1771683 -2.1771554 -2.1768178 -2.1767962 -2.1759468 -2.1759289 -2.1758031 -2.1758002 -2.1747134 -2.1747091 -0.4075169 -0.4004829 0.0390015 0.0403140 0.1252461 0.1339933 0.1766523 0.1824495 0.2403700 0.2450250 0.2806530 0.2813052 0.2926678 0.2942724 0.3919311 0.3955748 0.4676534 0.4770386 0.7740088 0.7853987 0.8348483 0.8460227 0.8661840 0.8743062 0.9721393 0.9858747 1.0521693 1.0618791 1.1805249 1.1871539 1.3538865 1.3586128 1.4164438 1.4837071 1.5336477 1.5605064 1.6060626 1.6171424 1.7026393 1.7212868 1.8242318 1.8522974 1.8711387 1.9052683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.865 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.13333 363 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503643 -3.5498957 -3.5467789 -3.5463164 -3.5418059 -3.5417002 -2.9729653 -2.9729440 -2.1771634 -2.1771566 -2.1768100 -2.1768046 -2.1759364 -2.1759290 -2.1758103 -2.1758093 -2.1747050 -2.1747039 -0.4073147 -0.4005481 0.0360769 0.0378140 0.1289146 0.1366671 0.1766841 0.1826022 0.2402535 0.2448505 0.2790420 0.2800685 0.2926457 0.2942063 0.3957322 0.4013845 0.4698870 0.4784840 0.7468828 0.7598501 0.8435354 0.8517696 0.8737817 0.8827772 0.9517620 0.9692482 1.0883823 1.0933911 1.1850188 1.1978894 1.3451106 1.3506687 1.4205225 1.4841719 1.5284821 1.5424913 1.5722800 1.6062178 1.7295050 1.7554160 1.8049188 1.8235407 1.8900454 1.9216076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 690.062 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.739 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.20000 364 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503643 -3.5498954 -3.5467796 -3.5463169 -3.5418066 -3.5417013 -2.9729653 -2.9729440 -2.1771769 -2.1771665 -2.1768104 -2.1767979 -2.1759516 -2.1759304 -2.1758086 -2.1757966 -2.1747209 -2.1747060 -0.4070053 -0.4006555 0.0322361 0.0342741 0.1339578 0.1403094 0.1767514 0.1828688 0.2400869 0.2445846 0.2769178 0.2780921 0.2926212 0.2941458 0.4021578 0.4092690 0.4737148 0.4809303 0.7189962 0.7317920 0.8409515 0.8497939 0.8801718 0.8820347 0.9518837 0.9738894 1.1136618 1.1192468 1.1999370 1.2212535 1.3269127 1.3356291 1.4267558 1.4848023 1.5206264 1.5322726 1.5499736 1.5951019 1.7112914 1.7343854 1.8289966 1.8498609 1.9134924 1.9379232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.739 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.26667 365 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503639 -3.5498953 -3.5467798 -3.5463171 -3.5418066 -3.5417011 -2.9729652 -2.9729441 -2.1771745 -2.1771671 -2.1768015 -2.1767999 -2.1759379 -2.1759352 -2.1758084 -2.1758041 -2.1747186 -2.1747157 -0.4066299 -0.4007980 0.0283148 0.0304330 0.1393415 0.1441137 0.1768677 0.1832532 0.2398977 0.2442612 0.2746973 0.2757954 0.2926126 0.2941236 0.4102761 0.4178099 0.4791112 0.4845472 0.6920465 0.7042167 0.8323588 0.8426197 0.8746174 0.8789407 0.9724457 0.9962940 1.1225577 1.1329538 1.2303774 1.2566401 1.3013776 1.3138794 1.4346815 1.4834418 1.5175348 1.5213549 1.5498433 1.5836857 1.6713005 1.6888238 1.8694113 1.8910605 1.9329167 1.9489404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1754.609 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 661.157 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.648 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.33333 366 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503643 -3.5498954 -3.5467801 -3.5463170 -3.5418070 -3.5417022 -2.9729651 -2.9729441 -2.1771823 -2.1771682 -2.1768102 -2.1768015 -2.1759663 -2.1759481 -2.1758206 -2.1758121 -2.1747385 -2.1747368 -0.4062458 -0.4009596 0.0249460 0.0269442 0.1441810 0.1473994 0.1770127 0.1837187 0.2397077 0.2439316 0.2727189 0.2736022 0.2926110 0.2941215 0.4186943 0.4254342 0.4851560 0.4899581 0.6677105 0.6791456 0.8223377 0.8323575 0.8696871 0.8764442 1.0015062 1.0254593 1.1226135 1.1347686 1.2562163 1.2744715 1.2928338 1.3059568 1.4441615 1.4753216 1.5115332 1.5224824 1.5608823 1.5756912 1.6316111 1.6426289 1.8775500 1.8936254 1.9490522 1.9593507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 14.1 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 617 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 617 2 allocate phsc 0.0 MB dimensions 617 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2609.835 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1806.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 978.688 Mflops Seclr4(Backtransform (CPU)) : 0.030 196.689 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.48000 0.40000 367 MATRIX SIZE 617 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503650 -3.5498963 -3.5467808 -3.5463178 -3.5418077 -3.5417024 -2.9729651 -2.9729442 -2.1771922 -2.1771833 -2.1768174 -2.1768134 -2.1759695 -2.1759583 -2.1758309 -2.1758233 -2.1747311 -2.1747304 -0.4059231 -0.4011086 0.0225386 0.0243104 0.1478086 0.1497196 0.1771547 0.1841626 0.2395523 0.2436551 0.2712660 0.2718816 0.2926148 0.2941326 0.4257643 0.4308380 0.4901297 0.4970765 0.6483598 0.6591748 0.8144262 0.8231697 0.8674783 0.8748279 1.0319152 1.0554167 1.1164034 1.1293932 1.2402917 1.2533483 1.3252500 1.3422746 1.4527737 1.4651369 1.4973651 1.5289613 1.5723520 1.5761730 1.5970298 1.6074966 1.8473006 1.8682139 1.9734837 1.9876885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 14.1 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 618 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 618 2 allocate phsc 0.0 MB dimensions 618 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) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1685.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 699.345 Mflops Seclr4(Backtransform (CPU)) : 0.010 582.434 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.48000 0.46667 368 MATRIX SIZE 618 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5503655 -3.5498962 -3.5467812 -3.5463174 -3.5418071 -3.5417018 -2.9729651 -2.9729442 -2.1771926 -2.1771883 -2.1768260 -2.1768148 -2.1759764 -2.1759663 -2.1758285 -2.1758210 -2.1747235 -2.1747221 -0.4057354 -0.4012010 0.0213033 0.0228904 0.1497857 0.1508652 0.1772444 0.1844454 0.2394707 0.2434991 0.2705153 0.2709298 0.2926181 0.2941412 0.4299164 0.4334404 0.4931784 0.5024601 0.6372093 0.6477264 0.8102516 0.8179730 0.8666518 0.8740792 1.0565513 1.0799141 1.1060627 1.1190703 1.2276500 1.2365695 1.3568980 1.3691141 1.4461625 1.4701794 1.4803127 1.5335123 1.5601272 1.5832867 1.5841336 1.5950821 1.8259094 1.8471124 1.9907947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 570.372 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.16000 0.00000 369 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5525207 -3.5502371 -3.5463698 -3.5441317 -3.5424598 -3.5410721 -2.9731217 -2.9728395 -2.1772796 -2.1771394 -2.1767407 -2.1767105 -2.1759051 -2.1758617 -2.1758525 -2.1757518 -2.1747496 -2.1747399 -0.4714987 -0.3894289 0.0257551 0.1052689 0.1073651 0.1481701 0.1561963 0.1890232 0.2220895 0.2790729 0.2939403 0.2965228 0.3228267 0.3304750 0.4080019 0.4781030 0.4858830 0.4874392 0.7495827 0.7532699 0.7876589 0.8888551 0.8912445 0.9279986 0.9473982 0.9635575 0.9885181 1.0973834 1.1582240 1.1994974 1.2448242 1.3331752 1.3347393 1.3700760 1.4564370 1.5454373 1.6037170 1.6108850 1.6236939 1.7053259 1.7659645 1.8046452 1.8483553 1.9324721 1.9549043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.16000 0.06667 370 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525204 -3.5502369 -3.5463704 -3.5441321 -3.5424607 -3.5410708 -2.9731216 -2.9728397 -2.1772871 -2.1771392 -2.1767410 -2.1767130 -2.1758974 -2.1758724 -2.1758527 -2.1757578 -2.1747408 -2.1747233 -0.4711066 -0.3901264 0.0269517 0.1024954 0.1098312 0.1469302 0.1577249 0.1890016 0.2223413 0.2792944 0.2939839 0.2970171 0.3228401 0.3304694 0.4081825 0.4648475 0.4833561 0.4999520 0.7447249 0.7546121 0.7935935 0.8842552 0.8893211 0.9267143 0.9579827 0.9628601 0.9874986 1.0924643 1.1680410 1.1925471 1.2423595 1.3282896 1.3349039 1.3832751 1.4583571 1.5455615 1.5887815 1.6018319 1.6597689 1.6819331 1.7796360 1.7881513 1.8610941 1.9400234 1.9474893 1.9954248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.16000 0.13333 371 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525213 -3.5502369 -3.5463699 -3.5441319 -3.5424609 -3.5410727 -2.9731211 -2.9728401 -2.1772724 -2.1771407 -2.1767427 -2.1767217 -2.1759181 -2.1758804 -2.1758598 -2.1757786 -2.1747616 -2.1747330 -0.4699650 -0.3921254 0.0304085 0.0985415 0.1128671 0.1445823 0.1608909 0.1889541 0.2229859 0.2800398 0.2940620 0.2984562 0.3228913 0.3304654 0.4087296 0.4478873 0.4764393 0.5143384 0.7291832 0.7690076 0.8030578 0.8709374 0.8906911 0.9206809 0.9608220 0.9746507 0.9937702 1.0826237 1.1725839 1.1914421 1.2370497 1.3231195 1.3380899 1.4068524 1.4611228 1.5461314 1.5833034 1.5958707 1.6435418 1.7078891 1.7514343 1.7973574 1.8797445 1.9226043 1.9473950 1.9655580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1773.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1773.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.254 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.16000 0.20000 372 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525210 -3.5502365 -3.5463697 -3.5441318 -3.5424581 -3.5410730 -2.9731203 -2.9728408 -2.1772665 -2.1771435 -2.1767338 -2.1767098 -2.1758987 -2.1758574 -2.1758495 -2.1757715 -2.1747325 -2.1747060 -0.4681830 -0.3951558 0.0357550 0.0941589 0.1157583 0.1422603 0.1644403 0.1888989 0.2237328 0.2814706 0.2941946 0.3007028 0.3229814 0.3304467 0.4097200 0.4313736 0.4667168 0.5255867 0.7160541 0.7911116 0.8107808 0.8550956 0.8929044 0.9130402 0.9576302 0.9733130 1.0221437 1.0740663 1.1423404 1.2215871 1.2328533 1.3276656 1.3365291 1.4255888 1.4665373 1.5473530 1.5850350 1.6004632 1.6113987 1.7153663 1.7526011 1.8080872 1.8456992 1.9042208 1.9426724 1.9870037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 679.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.895 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.16000 0.26667 373 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525219 -3.5502380 -3.5463698 -3.5441319 -3.5424589 -3.5410745 -2.9731195 -2.9728416 -2.1772638 -2.1771634 -2.1767428 -2.1767125 -2.1759173 -2.1758720 -2.1758546 -2.1757851 -2.1747445 -2.1747216 -0.4659612 -0.3987906 0.0424372 0.0893560 0.1184445 0.1402740 0.1678643 0.1888474 0.2242736 0.2835708 0.2943498 0.3035396 0.3230821 0.3304205 0.4112474 0.4160448 0.4558945 0.5321323 0.7101161 0.8162646 0.8189823 0.8358055 0.8958271 0.9073103 0.9536931 0.9698010 1.0388854 1.0826911 1.1055811 1.2321578 1.2549462 1.3257370 1.3426031 1.4279096 1.4825225 1.5445928 1.5691727 1.5979569 1.6317712 1.6878311 1.7659656 1.7882555 1.8254604 1.8959163 1.9485011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 979.328 Mflops Seclr4(Backtransform (CPU)) : 0.010 592.826 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.16000 0.33333 374 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525225 -3.5502376 -3.5463700 -3.5441318 -3.5424594 -3.5410741 -2.9731187 -2.9728424 -2.1772665 -2.1771743 -2.1767517 -2.1767189 -2.1759082 -2.1758575 -2.1758441 -2.1758043 -2.1747414 -2.1747183 -0.4636147 -0.4024672 0.0498361 0.0841266 0.1208147 0.1387479 0.1708146 0.1888118 0.2244662 0.2860644 0.2945137 0.3067175 0.3231943 0.3303945 0.4026970 0.4134671 0.4453685 0.5338820 0.7134128 0.8132215 0.8199687 0.8505836 0.8992448 0.9044363 0.9498346 0.9677412 1.0325289 1.0656059 1.1147860 1.2357350 1.2884960 1.3084342 1.3655713 1.4136108 1.5097715 1.5271358 1.5516057 1.6054201 1.6688373 1.6727275 1.7359970 1.7475921 1.8332939 1.9251517 1.9415141 1.9913009 1.9992380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1764.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.16000 0.40000 375 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525225 -3.5502369 -3.5463695 -3.5441309 -3.5424593 -3.5410742 -2.9731180 -2.9728430 -2.1772545 -2.1771609 -2.1767329 -2.1767023 -2.1759024 -2.1758432 -2.1758248 -2.1757824 -2.1747301 -2.1747237 -0.4615856 -0.4055210 0.0573482 0.0784655 0.1226415 0.1377145 0.1729870 0.1888028 0.2243929 0.2883336 0.2946563 0.3097543 0.3233079 0.3303775 0.3924263 0.4165739 0.4360929 0.5327276 0.7251893 0.7891799 0.8220860 0.8824813 0.9031326 0.9035000 0.9480599 0.9674482 1.0229606 1.0251155 1.1474844 1.2436314 1.2892904 1.3162116 1.3875997 1.4012439 1.5014406 1.5335066 1.5443843 1.6135133 1.6597540 1.6825050 1.7171357 1.7370979 1.8371086 1.9113411 1.9311684 1.9506373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.722 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.16000 0.46667 376 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525216 -3.5502367 -3.5463701 -3.5441342 -3.5424590 -3.5410742 -2.9731177 -2.9728433 -2.1772440 -2.1771752 -2.1767409 -2.1767272 -2.1758906 -2.1758513 -2.1758073 -2.1757973 -2.1747227 -2.1747107 -0.4603838 -0.4072792 0.0642472 0.0726214 0.1236523 0.1371917 0.1741414 0.1887840 0.2242697 0.2896874 0.2947329 0.3117320 0.3233594 0.3303478 0.3866713 0.4204054 0.4289857 0.5313037 0.7430930 0.7654076 0.8230891 0.9003954 0.9033455 0.9119633 0.9548536 0.9680135 0.9881584 1.0167691 1.1688886 1.2554724 1.2712926 1.3269655 1.3955945 1.4085532 1.4879237 1.5125215 1.5799607 1.6161078 1.6451181 1.6462398 1.7435587 1.7536940 1.8306664 1.8804740 1.9225633 1.9275135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.00000 377 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525402 -3.5497563 -3.5468572 -3.5441240 -3.5424051 -3.5411233 -2.9731066 -2.9728460 -2.1772613 -2.1771267 -2.1767339 -2.1767107 -2.1759114 -2.1758854 -2.1758486 -2.1757597 -2.1747402 -2.1747207 -0.4649370 -0.3877090 0.0335635 0.0982934 0.1106567 0.1415123 0.1506370 0.1929556 0.2191434 0.2798943 0.2845179 0.2936336 0.3192682 0.3263695 0.4092814 0.4621443 0.4713115 0.4859299 0.7380993 0.7679687 0.8059855 0.8914306 0.9077970 0.9273162 0.9481813 0.9667577 0.9920425 1.0725591 1.1650554 1.2107115 1.2437477 1.3205595 1.3613269 1.3813397 1.4500206 1.5572467 1.5894010 1.6212891 1.6381109 1.7355609 1.7811541 1.8023449 1.8789003 1.8943185 1.9740798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.06667 378 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525406 -3.5497560 -3.5468579 -3.5441249 -3.5424055 -3.5411223 -2.9731064 -2.9728462 -2.1772737 -2.1771300 -2.1767386 -2.1767249 -2.1759197 -2.1758855 -2.1758422 -2.1757684 -2.1747327 -2.1747214 -0.4645581 -0.3883552 0.0345352 0.0971246 0.1116272 0.1413009 0.1511202 0.1929249 0.2193747 0.2790638 0.2858690 0.2937889 0.3192795 0.3263603 0.4093760 0.4530454 0.4714751 0.4925088 0.7401671 0.7623032 0.8110662 0.8810991 0.9085777 0.9263789 0.9592056 0.9671507 0.9920704 1.0737094 1.1678972 1.2014947 1.2421542 1.3225287 1.3664538 1.3808476 1.4567011 1.5541051 1.5870581 1.6164245 1.6567025 1.7138339 1.7668828 1.8131157 1.8892834 1.9141083 1.9653179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.13333 379 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525406 -3.5497559 -3.5468576 -3.5441249 -3.5424051 -3.5411229 -2.9731059 -2.9728466 -2.1772660 -2.1771357 -2.1767352 -2.1767273 -2.1759101 -2.1758835 -2.1758317 -2.1757683 -2.1747252 -2.1747103 -0.4634547 -0.3902095 0.0373398 0.0942658 0.1139141 0.1407808 0.1524046 0.1928669 0.2199565 0.2779080 0.2885110 0.2943157 0.3193247 0.3263496 0.4096551 0.4392770 0.4659454 0.5051025 0.7342760 0.7650745 0.8199936 0.8647762 0.9018203 0.9257109 0.9627732 0.9892184 0.9923948 1.0750170 1.1768486 1.1787105 1.2394946 1.3277323 1.3613668 1.3982858 1.4707349 1.5502894 1.5910917 1.6062940 1.6600387 1.7120588 1.7327180 1.8316805 1.8949947 1.9527766 1.9580973 1.9874098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.20000 380 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525411 -3.5497566 -3.5468573 -3.5441247 -3.5424030 -3.5411245 -2.9731053 -2.9728472 -2.1772474 -2.1771463 -2.1767417 -2.1767249 -2.1759101 -2.1758788 -2.1758488 -2.1757739 -2.1747306 -2.1747032 -0.4617323 -0.3930270 0.0416633 0.0905066 0.1167392 0.1401477 0.1541572 0.1928003 0.2205972 0.2773350 0.2911038 0.2956406 0.3193971 0.3263304 0.4101147 0.4259170 0.4571349 0.5169445 0.7198722 0.7843770 0.8280942 0.8465475 0.8923829 0.9261002 0.9616765 0.9895460 1.0183691 1.0783403 1.1446803 1.1972328 1.2381640 1.3374659 1.3479014 1.4226665 1.4881703 1.5466422 1.5901507 1.6085300 1.6290666 1.7017480 1.7544983 1.8450840 1.8601518 1.9344065 1.9803544 1.9973717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 615.835 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.26667 381 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525416 -3.5497571 -3.5468569 -3.5441247 -3.5424033 -3.5411253 -2.9731045 -2.9728480 -2.1772384 -2.1771607 -2.1767437 -2.1767245 -2.1759168 -2.1758739 -2.1758536 -2.1757842 -2.1747365 -2.1747087 -0.4595841 -0.3964169 0.0470557 0.0862089 0.1196891 0.1395391 0.1560649 0.1927476 0.2209991 0.2774647 0.2927267 0.2983168 0.3194826 0.3263043 0.4105717 0.4142408 0.4472226 0.5255259 0.7095757 0.8109345 0.8250453 0.8347380 0.8861007 0.9268250 0.9614376 0.9868735 1.0264927 1.0993585 1.1073279 1.2228231 1.2401223 1.3302398 1.3539729 1.4357146 1.5094780 1.5349366 1.5758764 1.6096648 1.6351530 1.6835379 1.7837525 1.8141028 1.8523063 1.9097599 1.9844951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.33333 382 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525419 -3.5497569 -3.5468573 -3.5441246 -3.5424038 -3.5411254 -2.9731037 -2.9728487 -2.1772409 -2.1771642 -2.1767449 -2.1767262 -2.1759186 -2.1758680 -2.1758391 -2.1757883 -2.1747318 -2.1747141 -0.4573142 -0.3998586 0.0530375 0.0815101 0.1224356 0.1390434 0.1578239 0.1927198 0.2210341 0.2781107 0.2936253 0.3017053 0.3195809 0.3262724 0.4038842 0.4120898 0.4377788 0.5298436 0.7075347 0.8013456 0.8387874 0.8424970 0.8838991 0.9275435 0.9617915 0.9841871 1.0174169 1.0686850 1.1347030 1.2396268 1.2576677 1.3118553 1.3751069 1.4271815 1.5033854 1.5446153 1.5645890 1.6132417 1.6599279 1.6816062 1.7663190 1.7767568 1.8574067 1.9235221 1.9582066 1.9902134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.40000 383 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525412 -3.5497564 -3.5468572 -3.5441245 -3.5424034 -3.5411252 -2.9731031 -2.9728492 -2.1772235 -2.1771660 -2.1767412 -2.1767222 -2.1759085 -2.1758589 -2.1758282 -2.1757824 -2.1747223 -2.1747117 -0.4553498 -0.4027273 0.0591864 0.0764627 0.1246080 0.1387011 0.1591694 0.1927160 0.2208205 0.2788925 0.2942010 0.3047802 0.3196684 0.3262478 0.3968180 0.4133573 0.4300262 0.5307400 0.7140046 0.7779441 0.8417819 0.8732144 0.8862568 0.9279938 0.9598041 0.9838496 1.0046127 1.0330810 1.1690240 1.2478544 1.2800934 1.3019970 1.3917402 1.4072566 1.4825814 1.5419598 1.5848641 1.6235395 1.6682003 1.6978246 1.7319328 1.7593169 1.8549104 1.8960166 1.9680093 1.9827678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.20000 0.46667 384 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525423 -3.5497562 -3.5468573 -3.5441245 -3.5424039 -3.5411254 -2.9731028 -2.9728495 -2.1772185 -2.1771758 -2.1767437 -2.1767250 -2.1759076 -2.1758529 -2.1758261 -2.1757893 -2.1747230 -2.1747107 -0.4541851 -0.4043835 0.0651559 0.0711155 0.1258155 0.1385300 0.1598961 0.1927190 0.2206054 0.2794014 0.2945085 0.3066299 0.3197134 0.3262345 0.3930349 0.4147166 0.4251819 0.5303449 0.7251707 0.7585790 0.8430010 0.8820384 0.9095386 0.9264988 0.9502769 0.9885258 0.9950105 1.0078993 1.1914141 1.2583460 1.2715484 1.3192959 1.3874339 1.3949600 1.4853743 1.5190042 1.6222202 1.6270527 1.6623364 1.6873471 1.7310089 1.7637161 1.8428517 1.8676279 1.9614898 1.9752148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 581.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.24000 0.00000 385 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524944 -3.5492536 -3.5473686 -3.5441841 -3.5423396 -3.5411849 -2.9730890 -2.9728542 -2.1772391 -2.1771274 -2.1767470 -2.1767376 -2.1759457 -2.1758941 -2.1758252 -2.1757806 -2.1747396 -2.1747147 -0.4572562 -0.3861311 0.0421406 0.0911139 0.1081399 0.1317072 0.1533516 0.1980019 0.2155023 0.2742203 0.2805671 0.2913851 0.3169560 0.3214559 0.4114633 0.4410388 0.4609407 0.4843389 0.7312682 0.7762427 0.8228455 0.8844602 0.8927934 0.9464400 0.9498879 0.9789956 1.0155972 1.0555438 1.1671960 1.2199618 1.2331011 1.3018172 1.3721542 1.4239790 1.4570616 1.5582136 1.5779581 1.6239908 1.6707884 1.7672582 1.7750214 1.8277175 1.8518881 1.9089894 1.9937301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.06667 386 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524940 -3.5492535 -3.5473688 -3.5441842 -3.5423396 -3.5411835 -2.9730888 -2.9728543 -2.1772436 -2.1771246 -2.1767532 -2.1767398 -2.1759324 -2.1758960 -2.1758224 -2.1757736 -2.1747286 -2.1747079 -0.4568952 -0.3867135 0.0427354 0.0902673 0.1091274 0.1320114 0.1532110 0.1979658 0.2157270 0.2730694 0.2821010 0.2915183 0.3169812 0.3214473 0.4114194 0.4352698 0.4631035 0.4867382 0.7315902 0.7741158 0.8248286 0.8706067 0.8951797 0.9481327 0.9582696 0.9801341 1.0171933 1.0596597 1.1650918 1.2074329 1.2347383 1.3129093 1.3763902 1.4059984 1.4740093 1.5515321 1.5907849 1.6201470 1.6742761 1.7436037 1.7564803 1.8459055 1.8794794 1.9128997 1.9912086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.13333 387 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524939 -3.5492538 -3.5473688 -3.5441839 -3.5423396 -3.5411843 -2.9730884 -2.9728547 -2.1772378 -2.1771357 -2.1767558 -2.1767478 -2.1759218 -2.1758982 -2.1758300 -2.1757712 -2.1747250 -2.1747039 -0.4558447 -0.3883875 0.0444520 0.0880311 0.1117878 0.1328507 0.1527924 0.1978785 0.2162849 0.2711418 0.2851290 0.2919019 0.3170538 0.3214325 0.4111224 0.4252962 0.4614966 0.4951471 0.7274906 0.7753973 0.8296752 0.8524080 0.8874796 0.9453933 0.9785812 0.9856355 1.0214176 1.0708216 1.1613615 1.1842374 1.2353804 1.3338611 1.3789937 1.3906948 1.4974446 1.5498079 1.6019654 1.6122292 1.6745061 1.7170188 1.7353543 1.8706342 1.9094017 1.9289422 1.9919409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.20000 388 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524942 -3.5492543 -3.5473686 -3.5441839 -3.5423376 -3.5411853 -2.9730878 -2.9728553 -2.1772363 -2.1771432 -2.1767563 -2.1767446 -2.1759134 -2.1758911 -2.1758328 -2.1757764 -2.1747363 -2.1746974 -0.4542048 -0.3909385 0.0471029 0.0849210 0.1155795 0.1340686 0.1520998 0.1977876 0.2168953 0.2695944 0.2882868 0.2927227 0.3171639 0.3214048 0.4095480 0.4170920 0.4549302 0.5064264 0.7154715 0.7881739 0.8325931 0.8372542 0.8776517 0.9420454 0.9843431 0.9946648 1.0322914 1.0882852 1.1467460 1.1749476 1.2364081 1.3459404 1.3599958 1.4144110 1.5150816 1.5517582 1.5869818 1.6254691 1.6485326 1.6997226 1.7577467 1.8815765 1.8871461 1.9689658 1.9758419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 567.808 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.24000 0.26667 389 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524958 -3.5492550 -3.5473688 -3.5441832 -3.5423379 -3.5411868 -2.9730871 -2.9728560 -2.1772349 -2.1771543 -2.1767561 -2.1767450 -2.1759319 -2.1759065 -2.1758459 -2.1757851 -2.1747420 -2.1747087 -0.4521592 -0.3940201 0.0504294 0.0813055 0.1199654 0.1355011 0.1511240 0.1977275 0.2172639 0.2686975 0.2905607 0.2944546 0.3172887 0.3213736 0.4048965 0.4137817 0.4464989 0.5166366 0.7029025 0.8028958 0.8185796 0.8442792 0.8712180 0.9389624 0.9850596 0.9925221 1.0400443 1.1134780 1.1187744 1.1915829 1.2392883 1.3270807 1.3719912 1.4366764 1.5089669 1.5588223 1.5832511 1.6259169 1.6418263 1.6891498 1.7917751 1.8452100 1.8897934 1.9355758 1.9665543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.33333 390 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524951 -3.5492545 -3.5473689 -3.5441836 -3.5423384 -3.5411865 -2.9730864 -2.9728566 -2.1772306 -2.1771595 -2.1767523 -2.1767403 -2.1759261 -2.1758843 -2.1758303 -2.1757892 -2.1747344 -2.1747129 -0.4499968 -0.3971617 0.0541479 0.0774538 0.1243106 0.1370834 0.1498502 0.1977100 0.2172723 0.2684189 0.2916945 0.2969300 0.3173842 0.3213406 0.4006669 0.4121895 0.4384273 0.5236946 0.6957591 0.7868356 0.8355784 0.8533359 0.8699890 0.9367779 0.9742284 0.9943598 1.0393712 1.0809784 1.1546444 1.2157216 1.2462912 1.3080547 1.3840493 1.4391950 1.4876767 1.5718150 1.5906756 1.6277582 1.6541722 1.6861597 1.7953079 1.8163835 1.8804104 1.9188757 1.9406017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.40000 391 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524954 -3.5492546 -3.5473689 -3.5441836 -3.5423386 -3.5411866 -2.9730859 -2.9728571 -2.1772074 -2.1771639 -2.1767782 -2.1767345 -2.1759295 -2.1758825 -2.1758414 -2.1757996 -2.1747339 -2.1747093 -0.4481241 -0.3997929 0.0579077 0.0736473 0.1278064 0.1388214 0.1482974 0.1977214 0.2170238 0.2685106 0.2922932 0.2990760 0.3174362 0.3213289 0.3990941 0.4097569 0.4325182 0.5271690 0.6956140 0.7670886 0.8500838 0.8592844 0.8833269 0.9357582 0.9580478 0.9964382 1.0360662 1.0519583 1.1893795 1.2352829 1.2588025 1.2983712 1.3806790 1.4200480 1.4850256 1.5602211 1.6209719 1.6459092 1.6633838 1.6882710 1.7749085 1.7863245 1.8599318 1.8963125 1.9690477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.742 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.24000 0.46667 392 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524952 -3.5492543 -3.5473690 -3.5441832 -3.5423385 -3.5411864 -2.9730856 -2.9728574 -2.1772020 -2.1771642 -2.1767751 -2.1767291 -2.1758991 -2.1758718 -2.1758357 -2.1757847 -2.1747147 -2.1747124 -0.4470125 -0.4013165 0.0609206 0.0706246 0.1297077 0.1403954 0.1468682 0.1977418 0.2167906 0.2686649 0.2925816 0.3002693 0.3174623 0.3213245 0.3998185 0.4067327 0.4297046 0.5282319 0.6991663 0.7535156 0.8561151 0.8596304 0.9086126 0.9330638 0.9411560 0.9960814 1.0332724 1.0355574 1.2115331 1.2481420 1.2593132 1.3110418 1.3617353 1.4006169 1.5056161 1.5348392 1.6438558 1.6589438 1.6818207 1.7007158 1.7320758 1.7715115 1.8530841 1.8763336 1.9883068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1085.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.040 139.965 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.28000 0.00000 393 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523811 -3.5487375 -3.5478962 -3.5443075 -3.5422650 -3.5412542 -2.9730694 -2.9728642 -2.1772361 -2.1771024 -2.1767653 -2.1767474 -2.1759532 -2.1759106 -2.1758171 -2.1757824 -2.1747206 -2.1747180 -0.4486766 -0.3850001 0.0498178 0.0856758 0.0950119 0.1326121 0.1563321 0.2040541 0.2111657 0.2651587 0.2809387 0.2881311 0.3155546 0.3159083 0.4141675 0.4234992 0.4480870 0.4818507 0.7304686 0.7784604 0.8382285 0.8694080 0.8849386 0.9387824 0.9501418 1.0165485 1.0280256 1.0603276 1.1638611 1.2258209 1.2343657 1.2827987 1.3787569 1.4682423 1.4688889 1.5470993 1.5788670 1.6465086 1.6981650 1.7609805 1.8112939 1.8167850 1.8490196 1.9029673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.28000 0.06667 394 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523813 -3.5487375 -3.5478961 -3.5443075 -3.5422646 -3.5412538 -2.9730693 -2.9728643 -2.1772383 -2.1771128 -2.1767661 -2.1767503 -2.1759388 -2.1759028 -2.1758124 -2.1757775 -2.1747149 -2.1746932 -0.4483402 -0.3855065 0.0497683 0.0843623 0.0970989 0.1328624 0.1560777 0.2039819 0.2114122 0.2645506 0.2816835 0.2882733 0.3155829 0.3159011 0.4136556 0.4194208 0.4522183 0.4822055 0.7284272 0.7808087 0.8364456 0.8557175 0.8868948 0.9467569 0.9506190 1.0224754 1.0305397 1.0618567 1.1589730 1.2139876 1.2385647 1.2955808 1.3807161 1.4290674 1.5056236 1.5477557 1.5862437 1.6418310 1.6934379 1.7478901 1.7827718 1.8435618 1.8770517 1.9049713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.732 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.28000 0.13333 395 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523819 -3.5487380 -3.5478958 -3.5443075 -3.5422649 -3.5412549 -2.9730689 -2.9728646 -2.1772337 -2.1771208 -2.1767720 -2.1767566 -2.1759452 -2.1759093 -2.1758211 -2.1757954 -2.1747236 -2.1747040 -0.4473609 -0.3869649 0.0497226 0.0816775 0.1019521 0.1335552 0.1553156 0.2038202 0.2120159 0.2631268 0.2834529 0.2887055 0.3156471 0.3158839 0.4089543 0.4160082 0.4567327 0.4856722 0.7212656 0.7872373 0.8303646 0.8403432 0.8809913 0.9441452 0.9684532 1.0262537 1.0442036 1.0718657 1.1491956 1.1964166 1.2385537 1.3227826 1.3868276 1.3939283 1.5311898 1.5563248 1.5892231 1.6407070 1.6811363 1.7319098 1.7572137 1.8897764 1.9009663 1.9156534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 895.507 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.28000 0.20000 396 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523819 -3.5487377 -3.5478955 -3.5443068 -3.5422627 -3.5412554 -2.9730684 -2.9728651 -2.1772184 -2.1771224 -2.1767540 -2.1767524 -2.1759248 -2.1759018 -2.1758058 -2.1757763 -2.1747287 -2.1746889 -0.4458324 -0.3891948 0.0499020 0.0785693 0.1082738 0.1345293 0.1540521 0.2036732 0.2126816 0.2615842 0.2854250 0.2895165 0.3157132 0.3158788 0.4021742 0.4156948 0.4550795 0.4946653 0.7087414 0.7924177 0.8232413 0.8353348 0.8740675 0.9402378 0.9757135 1.0298875 1.0572040 1.0994996 1.1407574 1.1781287 1.2376219 1.3361677 1.3774141 1.4011499 1.5289397 1.5743926 1.5851615 1.6514909 1.6615962 1.7162894 1.7676579 1.8941955 1.9165180 1.9488530 1.9873847 1.9996284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.28000 0.26667 397 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523818 -3.5487384 -3.5478960 -3.5443069 -3.5422636 -3.5412563 -2.9730678 -2.9728657 -2.1772047 -2.1771272 -2.1767802 -2.1767625 -2.1759300 -2.1759179 -2.1758384 -2.1757828 -2.1747325 -2.1746999 -0.4439260 -0.3919018 0.0504714 0.0753080 0.1153517 0.1355865 0.1522618 0.2035960 0.2131131 0.2603718 0.2869322 0.2906939 0.3156910 0.3158996 0.3975674 0.4154571 0.4495724 0.5057496 0.6942923 0.7849378 0.8227300 0.8446633 0.8701120 0.9365381 0.9678695 1.0330369 1.0688843 1.1266258 1.1375207 1.1733415 1.2379428 1.3187018 1.3838050 1.4261604 1.5043027 1.5853674 1.5960656 1.6455945 1.6630843 1.7064455 1.7996287 1.8669586 1.9236127 1.9361951 1.9621433 1.9772679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.28000 0.33333 398 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523821 -3.5487384 -3.5478957 -3.5443069 -3.5422641 -3.5412568 -2.9730672 -2.9728663 -2.1771994 -2.1771315 -2.1767832 -2.1767614 -2.1759370 -2.1759097 -2.1758410 -2.1757930 -2.1747315 -2.1747136 -0.4419103 -0.3946761 0.0514448 0.0721382 0.1225389 0.1365368 0.1499274 0.2036124 0.2131866 0.2596679 0.2878915 0.2919140 0.3156388 0.3159019 0.3959660 0.4144877 0.4433789 0.5154147 0.6825750 0.7690840 0.8267873 0.8639598 0.8690032 0.9337193 0.9541862 1.0309730 1.0763910 1.1053744 1.1743026 1.1910847 1.2409212 1.3003202 1.3794973 1.4449910 1.4866196 1.5916148 1.6008270 1.6580595 1.6698658 1.6986389 1.8217497 1.8334339 1.9066844 1.9138338 1.9396098 1.9769010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.28000 0.40000 399 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523818 -3.5487380 -3.5478961 -3.5443070 -3.5422641 -3.5412562 -2.9730667 -2.9728667 -2.1772000 -2.1771344 -2.1767810 -2.1767573 -2.1759163 -2.1758894 -2.1758411 -2.1757971 -2.1747271 -2.1747045 -0.4401639 -0.3970114 0.0526185 0.0694287 0.1291694 0.1372069 0.1470711 0.2036868 0.2129873 0.2593892 0.2884804 0.2927776 0.3156090 0.3158552 0.3972356 0.4121033 0.4385569 0.5218775 0.6762032 0.7536160 0.8322925 0.8674574 0.8860763 0.9332122 0.9418289 1.0202206 1.0794251 1.0893203 1.2045619 1.2149690 1.2473240 1.2928838 1.3592595 1.4329532 1.4984254 1.5889139 1.6189172 1.6576600 1.6919082 1.7011836 1.7830491 1.8242397 1.8734408 1.9126093 1.9535516 1.9838250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.342 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.28000 0.46667 400 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523821 -3.5487389 -3.5478962 -3.5443066 -3.5422643 -3.5412568 -2.9730665 -2.9728669 -2.1772008 -2.1771391 -2.1767814 -2.1767596 -2.1759321 -2.1759036 -2.1758426 -2.1757887 -2.1747214 -2.1747144 -0.4391267 -0.3983698 0.0535023 0.0677557 0.1342738 0.1373211 0.1442569 0.2037559 0.2127724 0.2593323 0.2887707 0.2931778 0.3156224 0.3158002 0.4000875 0.4087432 0.4361422 0.5248553 0.6743798 0.7438888 0.8363716 0.8673708 0.8986255 0.9345458 0.9376414 1.0057909 1.0802238 1.0830518 1.2254785 1.2273951 1.2493644 1.3044219 1.3359012 1.4120690 1.5228922 1.5686562 1.6512887 1.6595668 1.6884063 1.7281509 1.7449306 1.8003785 1.8717893 1.8940328 1.9658633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.00000 401 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522050 -3.5484307 -3.5482158 -3.5444934 -3.5421818 -3.5413332 -2.9730485 -2.9728760 -2.1772234 -2.1771269 -2.1767726 -2.1767691 -2.1759501 -2.1759143 -2.1758029 -2.1757856 -2.1747155 -2.1746919 -0.4394711 -0.3846502 0.0528421 0.0790988 0.0860339 0.1371166 0.1596172 0.2061481 0.2108591 0.2572651 0.2808900 0.2845852 0.3100587 0.3141928 0.4096017 0.4161997 0.4354508 0.4782813 0.7353417 0.7765924 0.8488742 0.8545415 0.8824825 0.9242574 0.9566660 1.0106961 1.0682044 1.0690814 1.1643660 1.2274990 1.2424004 1.2847634 1.3802626 1.4715697 1.5047671 1.5406382 1.5965919 1.6798389 1.7073900 1.7781125 1.7816674 1.8389534 1.8514557 1.8585881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 633.621 Mflops Seclr4(Backtransform (CPU)) : 0.020 277.143 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.06667 402 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522038 -3.5484303 -3.5482155 -3.5444932 -3.5421821 -3.5413323 -2.9730484 -2.9728761 -2.1772117 -2.1771062 -2.1767710 -2.1767569 -2.1759510 -2.1759148 -2.1758009 -2.1757743 -2.1747053 -2.1746891 -0.4391669 -0.3850692 0.0520712 0.0767957 0.0896953 0.1373218 0.1593577 0.2062482 0.2109277 0.2568576 0.2810670 0.2848351 0.3100541 0.3141896 0.4058439 0.4163112 0.4404548 0.4780530 0.7300622 0.7831639 0.8373999 0.8490152 0.8849559 0.9318635 0.9521317 1.0249572 1.0596160 1.0757628 1.1612366 1.2209092 1.2520063 1.2884104 1.3805319 1.4396071 1.5354017 1.5473717 1.5922069 1.6730071 1.7018864 1.7718983 1.7974901 1.8226062 1.8471977 1.8912840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 745.871 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.726 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.13333 403 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522043 -3.5484308 -3.5482157 -3.5444933 -3.5421807 -3.5413325 -2.9730481 -2.9728764 -2.1772181 -2.1771197 -2.1767903 -2.1767723 -2.1759493 -2.1759162 -2.1758171 -2.1757893 -2.1747101 -2.1746925 -0.4382817 -0.3862795 0.0502180 0.0734160 0.0966505 0.1378707 0.1585841 0.2065078 0.2110985 0.2558026 0.2815043 0.2854816 0.3100240 0.3141535 0.3995013 0.4165975 0.4494023 0.4785482 0.7183827 0.7938708 0.8183527 0.8418835 0.8818956 0.9417913 0.9502740 1.0442980 1.0659129 1.0799442 1.1562367 1.2113765 1.2547741 1.3083877 1.3778550 1.4059358 1.5536921 1.5608111 1.5935556 1.6742887 1.6881600 1.7621653 1.7799569 1.8520829 1.8615194 1.9179912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.20000 404 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522042 -3.5484310 -3.5482157 -3.5444930 -3.5421807 -3.5413336 -2.9730476 -2.9728768 -2.1772077 -2.1771230 -2.1767899 -2.1767790 -2.1759462 -2.1759252 -2.1758166 -2.1758029 -2.1747140 -2.1746932 -0.4369007 -0.3881379 0.0481562 0.0701267 0.1047658 0.1386368 0.1573052 0.2068646 0.2112947 0.2544854 0.2820314 0.2862393 0.3099861 0.3140510 0.3947169 0.4169720 0.4544586 0.4835742 0.7035002 0.7825196 0.8280299 0.8317535 0.8782789 0.9372153 0.9539835 1.0498945 1.0807986 1.1057548 1.1536372 1.1987858 1.2492269 1.3253070 1.3748363 1.3947853 1.5325787 1.5710314 1.6219986 1.6668047 1.6900235 1.7463708 1.7838832 1.8588415 1.8954466 1.9303222 1.9707103 1.9965587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.26667 405 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522037 -3.5484311 -3.5482160 -3.5444928 -3.5421813 -3.5413346 -2.9730471 -2.9728773 -2.1772032 -2.1771253 -2.1767830 -2.1767671 -2.1759283 -2.1759165 -2.1758307 -2.1757884 -2.1747352 -2.1747059 -0.4351794 -0.3904052 0.0465095 0.0669492 0.1132082 0.1394424 0.1555302 0.2072614 0.2113819 0.2532834 0.2825886 0.2867609 0.3099508 0.3138658 0.3926482 0.4172397 0.4533726 0.4940530 0.6868920 0.7648221 0.8220401 0.8512571 0.8766457 0.9305480 0.9472399 1.0628090 1.0807308 1.1457185 1.1570028 1.1869869 1.2438402 1.3100420 1.3852125 1.4063792 1.5071993 1.5894104 1.6179522 1.6687687 1.7017591 1.7364644 1.8094097 1.8572081 1.8790225 1.9300021 1.9513619 1.9967407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.33333 406 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522035 -3.5484310 -3.5482155 -3.5444928 -3.5421813 -3.5413344 -2.9730466 -2.9728777 -2.1771877 -2.1771226 -2.1767804 -2.1767643 -2.1759268 -2.1759108 -2.1758330 -2.1757911 -2.1747267 -2.1747051 -0.4333602 -0.3927440 0.0455134 0.0640413 0.1212749 0.1401386 0.1532823 0.2076720 0.2112555 0.2524280 0.2831544 0.2868463 0.3099290 0.3136414 0.3932931 0.4170636 0.4497145 0.5056535 0.6712912 0.7492808 0.8170785 0.8734188 0.8765209 0.9238106 0.9395823 1.0585071 1.0941342 1.1431355 1.1861968 1.1975098 1.2406976 1.2929614 1.3657801 1.4390242 1.4968733 1.5912090 1.6184525 1.6694285 1.7152999 1.7338379 1.8144016 1.8399363 1.8812582 1.9200744 1.9389695 1.9723935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.40000 407 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522040 -3.5484310 -3.5482164 -3.5444933 -3.5421818 -3.5413351 -2.9730462 -2.9728781 -2.1771916 -2.1771290 -2.1767878 -2.1767748 -2.1759318 -2.1759191 -2.1758467 -2.1757995 -2.1747245 -2.1747054 -0.4317842 -0.3947248 0.0451030 0.0617230 0.1282248 0.1405767 0.1507120 0.2080772 0.2109293 0.2519564 0.2836844 0.2865393 0.3099165 0.3134512 0.3957745 0.4161366 0.4461442 0.5150166 0.6596777 0.7368625 0.8165792 0.8761940 0.8831550 0.9297183 0.9353956 1.0388947 1.1113952 1.1360829 1.1967580 1.2259734 1.2433641 1.2899435 1.3384420 1.4426593 1.5093654 1.5983062 1.6303332 1.6539396 1.7120496 1.7547843 1.7712584 1.8516576 1.8803241 1.9090004 1.9385643 1.9667247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.32000 0.46667 408 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522041 -3.5484308 -3.5482162 -3.5444931 -3.5421817 -3.5413350 -2.9730460 -2.9728783 -2.1771729 -2.1771306 -2.1767881 -2.1767726 -2.1759519 -2.1759091 -2.1758351 -2.1757991 -2.1747175 -2.1747084 -0.4308477 -0.3958820 0.0450263 0.0604012 0.1328725 0.1406471 0.1485646 0.2083845 0.2106093 0.2517751 0.2840881 0.2861595 0.3099211 0.3133553 0.3982508 0.4148811 0.4440783 0.5201660 0.6537263 0.7296671 0.8178816 0.8763424 0.8804436 0.9330392 0.9475592 1.0184559 1.1223414 1.1314564 1.2076530 1.2310529 1.2492348 1.3017073 1.3197110 1.4247406 1.5319882 1.6113668 1.6312011 1.6520169 1.7030655 1.7231713 1.8007299 1.8458834 1.8759374 1.8813616 1.9379619 1.9880682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.00000 409 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5519650 -3.5489643 -3.5476955 -3.5447390 -3.5420930 -3.5414187 -2.9730268 -2.9728897 -2.1772086 -2.1771422 -2.1767851 -2.1767752 -2.1759546 -2.1759275 -2.1757908 -2.1757905 -2.1747138 -2.1747004 -0.4299651 -0.3854123 0.0498313 0.0645494 0.0938703 0.1413377 0.1632343 0.2004953 0.2180314 0.2505529 0.2803749 0.2814577 0.3044064 0.3120089 0.3992428 0.4122287 0.4302303 0.4735646 0.7449526 0.7736021 0.8318602 0.8665224 0.8791593 0.9087736 0.9673608 1.0088260 1.0673073 1.0797700 1.1859773 1.2305579 1.2425372 1.3217659 1.3781882 1.4635833 1.5290387 1.5464222 1.6201920 1.7079122 1.7166788 1.7573293 1.7692781 1.7932201 1.8623837 1.8772206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 745.495 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.365 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.06667 410 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519652 -3.5489645 -3.5476955 -3.5447389 -3.5420935 -3.5414193 -2.9730267 -2.9728897 -2.1772005 -2.1771463 -2.1768019 -2.1767839 -2.1759727 -2.1759347 -2.1758150 -2.1757976 -2.1747215 -2.1747067 -0.4297028 -0.3857357 0.0488007 0.0637340 0.0960751 0.1415078 0.1630297 0.2006575 0.2180263 0.2502811 0.2798245 0.2820333 0.3043964 0.3119332 0.3965109 0.4138172 0.4338225 0.4733971 0.7351108 0.7842138 0.8200423 0.8614803 0.8854853 0.9125692 0.9569514 1.0294177 1.0512436 1.0924267 1.1849611 1.2300715 1.2511763 1.3191779 1.3764071 1.4422126 1.5353491 1.5701773 1.6032068 1.7019118 1.7258483 1.7588491 1.7820794 1.7925125 1.8437066 1.8928510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.13333 411 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519648 -3.5489642 -3.5476954 -3.5447383 -3.5420916 -3.5414180 -2.9730264 -2.9728899 -2.1771910 -2.1771446 -2.1767983 -2.1767781 -2.1759617 -2.1759302 -2.1758168 -2.1757847 -2.1747155 -2.1746853 -0.4289391 -0.3866711 0.0462467 0.0617121 0.1017295 0.1419718 0.1624241 0.2011089 0.2180210 0.2495624 0.2791477 0.2827495 0.3043699 0.3117165 0.3924833 0.4156799 0.4428168 0.4733197 0.7186196 0.7876920 0.8127782 0.8520955 0.8859358 0.9241628 0.9457874 1.0324570 1.0709465 1.1024275 1.1841651 1.2274237 1.2689467 1.3169190 1.3661224 1.4150310 1.5448760 1.5692428 1.6165047 1.7045525 1.7164451 1.7610479 1.7859602 1.8173609 1.8380224 1.8989346 1.9899309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.528 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.20000 412 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519636 -3.5489644 -3.5476950 -3.5447390 -3.5420925 -3.5414186 -2.9730261 -2.9728903 -2.1771970 -2.1771220 -2.1767972 -2.1767797 -2.1759462 -2.1759246 -2.1758127 -2.1758007 -2.1747154 -2.1746996 -0.4277497 -0.3881146 0.0432211 0.0590736 0.1091582 0.1425941 0.1614285 0.2017487 0.2179918 0.2485833 0.2786802 0.2830410 0.3043255 0.3113588 0.3903690 0.4169464 0.4523614 0.4753705 0.7008761 0.7656843 0.8261452 0.8469910 0.8843768 0.9257823 0.9405475 1.0310370 1.1043312 1.1168131 1.1858382 1.2216607 1.2725674 1.3244546 1.3543139 1.4000129 1.5302615 1.5699188 1.6495152 1.6855101 1.7277696 1.7674027 1.7787846 1.8268006 1.8641804 1.8943151 1.9589359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1581.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.26667 413 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519641 -3.5489640 -3.5476950 -3.5447391 -3.5420923 -3.5414194 -2.9730256 -2.9728907 -2.1771962 -2.1771262 -2.1767947 -2.1767790 -2.1759429 -2.1759276 -2.1758174 -2.1758086 -2.1747362 -2.1747054 -0.4262690 -0.3898864 0.0405271 0.0562143 0.1170752 0.1432231 0.1600584 0.2024357 0.2179421 0.2475994 0.2784699 0.2827720 0.3042845 0.3109581 0.3907614 0.4179250 0.4566385 0.4834507 0.6821076 0.7450375 0.8192116 0.8656076 0.8842574 0.9154055 0.9371425 1.0478418 1.0984333 1.1610233 1.1926268 1.2124835 1.2644684 1.3083581 1.3823935 1.3839085 1.5140567 1.5898557 1.6287342 1.6954883 1.7397459 1.7740851 1.7820267 1.8320939 1.8508173 1.8958850 1.9606351 1.9943599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 662.662 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.33333 414 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519636 -3.5489649 -3.5476960 -3.5447395 -3.5420926 -3.5414196 -2.9730253 -2.9728910 -2.1771968 -2.1771324 -2.1767965 -2.1767850 -2.1759460 -2.1759250 -2.1758312 -2.1758003 -2.1747303 -2.1747033 -0.4247067 -0.3917278 0.0385501 0.0535031 0.1245253 0.1437535 0.1583530 0.2030349 0.2178610 0.2468031 0.2784891 0.2820074 0.3042454 0.3106109 0.3931508 0.4186237 0.4561608 0.4957300 0.6635696 0.7289854 0.8108625 0.8762324 0.8857348 0.9154313 0.9340077 1.0687067 1.0886017 1.1785450 1.2045638 1.2208955 1.2581180 1.2921503 1.3563425 1.4228230 1.5115404 1.5948177 1.6175036 1.6931261 1.7351457 1.7859073 1.7979532 1.7990001 1.8512582 1.9090111 1.9536557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 681.078 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.40000 415 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519634 -3.5489649 -3.5476956 -3.5447396 -3.5420931 -3.5414198 -2.9730249 -2.9728913 -2.1771919 -2.1771346 -2.1767985 -2.1767839 -2.1759395 -2.1759277 -2.1758449 -2.1757977 -2.1747252 -2.1747192 -0.4233539 -0.3932976 0.0373568 0.0513421 0.1306325 0.1441180 0.1565054 0.2034551 0.2177716 0.2463017 0.2787313 0.2809918 0.3042280 0.3103819 0.3963449 0.4189268 0.4544609 0.5072126 0.6481271 0.7177183 0.8065938 0.8685794 0.8848774 0.9312688 0.9400489 1.0550773 1.1078666 1.1716038 1.2060396 1.2413349 1.2603055 1.2963673 1.3283510 1.4446569 1.5175024 1.5906047 1.6354023 1.6737170 1.7094123 1.7709672 1.7984487 1.8248476 1.8374679 1.9427934 1.9516535 1.9875863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 656.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.820 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.36000 0.46667 416 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5519637 -3.5489643 -3.5476952 -3.5447393 -3.5420928 -3.5414197 -2.9730248 -2.9728915 -2.1771591 -2.1771315 -2.1767977 -2.1767750 -2.1759586 -2.1759124 -2.1758358 -2.1757977 -2.1747156 -2.1747086 -0.4225506 -0.3942198 0.0368305 0.0501253 0.1343020 0.1442989 0.1551089 0.2036652 0.2177115 0.2460775 0.2791983 0.2800366 0.3042256 0.3102815 0.3986718 0.4189109 0.4532400 0.5142444 0.6391356 0.7117276 0.8054686 0.8608633 0.8848171 0.9303084 0.9645167 1.0327278 1.1335929 1.1565713 1.2129411 1.2329693 1.2695761 1.3060784 1.3215162 1.4365707 1.5345784 1.6090331 1.6401651 1.6530964 1.6825898 1.7588952 1.8065557 1.8166208 1.8704151 1.9143631 1.9609920 1.9731988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1891.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 738.150 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.377 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.40000 0.00000 417 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5516665 -3.5494880 -3.5471851 -3.5450409 -3.5419996 -3.5415098 -2.9730047 -2.9729052 -2.1772079 -2.1771434 -2.1768218 -2.1768188 -2.1759696 -2.1759489 -2.1758020 -2.1757967 -2.1747310 -2.1747055 -0.4205311 -0.3875689 0.0447596 0.0527769 0.1053988 0.1435852 0.1672023 0.1943171 0.2249955 0.2452338 0.2791684 0.2795028 0.2997016 0.3085213 0.3922094 0.4026205 0.4336602 0.4677614 0.7581233 0.7718910 0.8156650 0.8648928 0.8785226 0.9029411 0.9808686 1.0103290 1.0592889 1.0684574 1.2045855 1.2192888 1.2861230 1.3647726 1.3760209 1.4570225 1.5473971 1.5584813 1.6262051 1.6769149 1.7023131 1.7493277 1.7644052 1.7887064 1.8907538 1.9006768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 651.466 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.490 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.40000 0.06667 418 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516661 -3.5494878 -3.5471851 -3.5450397 -3.5419994 -3.5415103 -2.9730046 -2.9729052 -2.1771915 -2.1771491 -2.1768204 -2.1768061 -2.1759594 -2.1759470 -2.1758096 -2.1757941 -2.1747191 -2.1747137 -0.4203214 -0.3877909 0.0437266 0.0522384 0.1070502 0.1437736 0.1670899 0.1944896 0.2249849 0.2450762 0.2782467 0.2801193 0.2996913 0.3083944 0.3905227 0.4054296 0.4356865 0.4678905 0.7420464 0.7854484 0.8063400 0.8716073 0.8798717 0.9018482 0.9627086 1.0314463 1.0398716 1.0922709 1.2038272 1.2246116 1.2878391 1.3598306 1.3723201 1.4461046 1.5375110 1.5892278 1.6021443 1.6790970 1.7261243 1.7507009 1.7573564 1.7968348 1.8749288 1.9020225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.528 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.40000 0.13333 419 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516660 -3.5494876 -3.5471850 -3.5450396 -3.5419978 -3.5415089 -2.9730044 -2.9729054 -2.1771895 -2.1771446 -2.1768121 -2.1767939 -2.1759477 -2.1759375 -2.1758025 -2.1757904 -2.1747083 -2.1746968 -0.4197122 -0.3884356 0.0411121 0.0506853 0.1114919 0.1442712 0.1667580 0.1949832 0.2249385 0.2446377 0.2771133 0.2803710 0.2996590 0.3080279 0.3888025 0.4099997 0.4418615 0.4684066 0.7215172 0.7730443 0.8168300 0.8668802 0.8876765 0.9051379 0.9457323 1.0093623 1.0820416 1.1114702 1.2032023 1.2374983 1.2936647 1.3480374 1.3573471 1.4291345 1.5395677 1.5667485 1.6333701 1.6844675 1.7231112 1.7497067 1.7902319 1.8109527 1.8531970 1.8896735 1.9856522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 578.397 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.40000 0.20000 420 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516658 -3.5494880 -3.5471847 -3.5450400 -3.5419987 -3.5415098 -2.9730042 -2.9729056 -2.1771919 -2.1771399 -2.1768096 -2.1767931 -2.1759691 -2.1759386 -2.1758062 -2.1757958 -2.1747185 -2.1747055 -0.4187655 -0.3894352 0.0378743 0.0483584 0.1175891 0.1449217 0.1662088 0.1957156 0.2248675 0.2440098 0.2760617 0.2799769 0.2996031 0.3075380 0.3891697 0.4136207 0.4511392 0.4700320 0.7011584 0.7487457 0.8279619 0.8660184 0.8882470 0.9080718 0.9367268 1.0041839 1.1180735 1.1290287 1.2045886 1.2485640 1.2995534 1.3342334 1.3423797 1.4152317 1.5305475 1.5642654 1.6590754 1.6895737 1.7028580 1.7604829 1.8145350 1.8304033 1.8462858 1.8763559 1.9612522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 654.686 Mflops Seclr4(Backtransform (CPU)) : 0.020 292.069 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.40000 0.26667 421 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516662 -3.5494877 -3.5471852 -3.5450401 -3.5419986 -3.5415108 -2.9730039 -2.9729059 -2.1771854 -2.1771438 -2.1767996 -2.1767960 -2.1759713 -2.1759444 -2.1758223 -2.1758124 -2.1747345 -2.1747063 -0.4175901 -0.3906720 0.0348095 0.0456535 0.1242016 0.1455529 0.1654467 0.1965619 0.2247866 0.2433332 0.2752329 0.2790064 0.2995512 0.3070751 0.3915921 0.4161902 0.4591127 0.4757015 0.6805371 0.7267622 0.8200152 0.8752462 0.8926320 0.9034923 0.9324053 1.0208588 1.1143447 1.1672564 1.2144784 1.2456241 1.2938785 1.3134966 1.3643579 1.3976830 1.5233469 1.5827213 1.6392176 1.6796670 1.7223378 1.7580906 1.8091255 1.8297885 1.8726775 1.8802828 1.9595789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1597.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 677.723 Mflops Seclr4(Backtransform (CPU)) : 0.030 196.506 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.40000 0.33333 422 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516651 -3.5494879 -3.5471848 -3.5450401 -3.5419987 -3.5415106 -2.9730036 -2.9729061 -2.1771789 -2.1771273 -2.1768043 -2.1767833 -2.1759477 -2.1759294 -2.1758315 -2.1758094 -2.1747286 -2.1747074 -0.4163531 -0.3919677 0.0323863 0.0430261 0.1303654 0.1460599 0.1645089 0.1973732 0.2247051 0.2427423 0.2746906 0.2776987 0.2995133 0.3067378 0.3952176 0.4180516 0.4620996 0.4871826 0.6601609 0.7095726 0.8095159 0.8646650 0.8937227 0.9242826 0.9310323 1.0481632 1.1005170 1.1787673 1.2266788 1.2512300 1.2841515 1.3035188 1.3727973 1.4053142 1.5268548 1.5998980 1.6096374 1.6810959 1.7210484 1.7313039 1.8018218 1.8363948 1.8687146 1.9165659 1.9738095 1.9982113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 651.466 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.110 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.40000 0.40000 423 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516648 -3.5494879 -3.5471848 -3.5450402 -3.5419996 -3.5415103 -2.9730034 -2.9729063 -2.1771782 -2.1771291 -2.1767980 -2.1767837 -2.1759572 -2.1759346 -2.1758371 -2.1757976 -2.1747300 -2.1747132 -0.4152854 -0.3930819 0.0307894 0.0409267 0.1352329 0.1463902 0.1635382 0.1979955 0.2246376 0.2423296 0.2744792 0.2763727 0.2994851 0.3065387 0.3987829 0.4193141 0.4628636 0.4993653 0.6425997 0.6978069 0.8026048 0.8509695 0.8931409 0.9273191 0.9577541 1.0666817 1.0908759 1.1691674 1.2201299 1.2555087 1.2973627 1.3133762 1.3524419 1.4375941 1.5274769 1.5900034 1.6238949 1.6735907 1.6851928 1.7304196 1.7812428 1.8261113 1.8912823 1.9502066 1.9802647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 840.670 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.029 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.40000 0.46667 424 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5516649 -3.5494880 -3.5471853 -3.5450406 -3.5419996 -3.5415107 -2.9730032 -2.9729065 -2.1771642 -2.1771359 -2.1768051 -2.1767873 -2.1759624 -2.1759371 -2.1758387 -2.1758071 -2.1747201 -2.1747156 -0.4146522 -0.3937408 0.0300206 0.0397516 0.1379866 0.1465461 0.1628597 0.1983320 0.2245963 0.2421244 0.2746231 0.2753530 0.2994700 0.3064492 0.4009925 0.4199630 0.4630453 0.5073062 0.6319398 0.6917464 0.7996165 0.8426117 0.8930630 0.9265241 0.9855135 1.0478215 1.1173730 1.1470828 1.2239282 1.2377006 1.3175511 1.3329792 1.3389400 1.4452791 1.5317198 1.6001333 1.6271098 1.6460344 1.6761664 1.7319184 1.7701204 1.8079828 1.9314394 1.9524369 1.9716531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1818.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.44000 0.00000 425 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5513128 -3.5499922 -3.5466919 -3.5453908 -3.5419015 -3.5416049 -2.9729828 -2.9729225 -2.1771821 -2.1771367 -2.1768236 -2.1767988 -2.1759546 -2.1759299 -2.1757978 -2.1757912 -2.1747104 -2.1746993 -0.4115720 -0.3913012 0.0405513 0.0444394 0.1176710 0.1425877 0.1715594 0.1879338 0.2310450 0.2414297 0.2778616 0.2785257 0.2968827 0.3040004 0.3882715 0.3944111 0.4396593 0.4610974 0.7727353 0.7727637 0.8037119 0.8435601 0.8887506 0.9027096 0.9963054 1.0148484 1.0467153 1.0523026 1.2101125 1.2129435 1.3494719 1.3782909 1.3873415 1.4744072 1.5608565 1.5690704 1.6003919 1.6176885 1.6793425 1.7111138 1.8008324 1.8293176 1.9134040 1.9235930 1.9979509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 648.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.44000 0.06667 426 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513134 -3.5499920 -3.5466922 -3.5453914 -3.5419022 -3.5416055 -2.9729828 -2.9729225 -2.1771778 -2.1771470 -2.1768237 -2.1768063 -2.1759543 -2.1759484 -2.1758082 -2.1757976 -2.1747196 -2.1747126 -0.4114281 -0.3914214 0.0396022 0.0439109 0.1189090 0.1428881 0.1715416 0.1880958 0.2310108 0.2413399 0.2771822 0.2786338 0.2968660 0.3038520 0.3877272 0.3970079 0.4410848 0.4615656 0.7499093 0.7798760 0.8062433 0.8561477 0.8874700 0.9015772 0.9700125 1.0132109 1.0494417 1.0851127 1.2094422 1.2168926 1.3494494 1.3728953 1.3814424 1.4710790 1.5441345 1.5865306 1.5933158 1.6137636 1.7076626 1.7124962 1.7977640 1.8330465 1.8947626 1.9180339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 569.216 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.44000 0.13333 427 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513138 -3.5499925 -3.5466921 -3.5453917 -3.5419006 -3.5416041 -2.9729826 -2.9729226 -2.1771779 -2.1771526 -2.1768232 -2.1768132 -2.1759529 -2.1759482 -2.1758027 -2.1757963 -2.1746989 -2.1746956 -0.4110094 -0.3917720 0.0371615 0.0423435 0.1222824 0.1436969 0.1714925 0.1885716 0.2309320 0.2410899 0.2759473 0.2782812 0.2968176 0.3034951 0.3882267 0.4021021 0.4455020 0.4630156 0.7269035 0.7582506 0.8259171 0.8739471 0.8831095 0.9010047 0.9469006 0.9857781 1.0937747 1.1139417 1.2097417 1.2290345 1.3465845 1.3524200 1.3721437 1.4643878 1.5407593 1.5595158 1.5938190 1.6444412 1.7079723 1.7594763 1.7905188 1.8432726 1.8625013 1.9055292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.44000 0.20000 428 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513137 -3.5499920 -3.5466918 -3.5453913 -3.5419014 -3.5416052 -2.9729825 -2.9729227 -2.1771774 -2.1771510 -2.1768049 -2.1767964 -2.1759627 -2.1759437 -2.1758021 -2.1757983 -2.1747171 -2.1747046 -0.4103609 -0.3923196 0.0340193 0.0399601 0.1269650 0.1447651 0.1714093 0.1893163 0.2308248 0.2407282 0.2745609 0.2772823 0.2967537 0.3030706 0.3907201 0.4073143 0.4528793 0.4656775 0.7045249 0.7335369 0.8346869 0.8759240 0.8882212 0.9040502 0.9344543 0.9771008 1.1279286 1.1373785 1.2145025 1.2500695 1.3235907 1.3317537 1.3715955 1.4562885 1.5356291 1.5547802 1.5981110 1.6543118 1.7068477 1.7759527 1.8043981 1.8401503 1.8678875 1.8974499 1.9889706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.44000 0.26667 429 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513132 -3.5499920 -3.5466914 -3.5453915 -3.5419014 -3.5416050 -2.9729823 -2.9729229 -2.1771764 -2.1771410 -2.1768026 -2.1767992 -2.1759680 -2.1759273 -2.1758196 -2.1758075 -2.1747156 -2.1747015 -0.4095601 -0.3930041 0.0308869 0.0371983 0.1320310 0.1458254 0.1712851 0.1902301 0.2307026 0.2403220 0.2732663 0.2758339 0.2966917 0.3027087 0.3946712 0.4116469 0.4614535 0.4708448 0.6825446 0.7108212 0.8254596 0.8643105 0.9026453 0.9116707 0.9298903 0.9928955 1.1285408 1.1636973 1.2344687 1.2600922 1.3052513 1.3140909 1.3812559 1.4438067 1.5334854 1.5710123 1.6032728 1.6395157 1.6925245 1.7482904 1.8223901 1.8759414 1.8765273 1.9076467 1.9771929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 650.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 599.270 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.44000 0.33333 430 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513134 -3.5499924 -3.5466921 -3.5453920 -3.5419015 -3.5416063 -2.9729821 -2.9729230 -2.1771800 -2.1771468 -2.1768137 -2.1768003 -2.1759673 -2.1759558 -2.1758387 -2.1758212 -2.1747382 -2.1747178 -0.4087233 -0.3937309 0.0282639 0.0345502 0.1366482 0.1466889 0.1711184 0.1911598 0.2305867 0.2399422 0.2722197 0.2742416 0.2966410 0.3024605 0.3990395 0.4148705 0.4672892 0.4807975 0.6614170 0.6922033 0.8130927 0.8482448 0.9017696 0.9229408 0.9467102 1.0214156 1.1167385 1.1663202 1.2401501 1.2758499 1.2786619 1.3348345 1.3991167 1.4303196 1.5398046 1.5894609 1.6034343 1.6218168 1.6751787 1.7020913 1.8318175 1.8664718 1.9065047 1.9376610 1.9873018 1.9973181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1629.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 821.979 Mflops Seclr4(Backtransform (CPU)) : 0.040 144.662 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.44000 0.40000 431 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513131 -3.5499926 -3.5466923 -3.5453917 -3.5419018 -3.5416055 -2.9729820 -2.9729231 -2.1771627 -2.1771463 -2.1768160 -2.1768000 -2.1759763 -2.1759483 -2.1758413 -2.1758002 -2.1747299 -2.1747109 -0.4080047 -0.3943632 0.0264363 0.0324697 0.1401529 0.1472732 0.1709448 0.1919239 0.2305017 0.2396606 0.2715587 0.2728495 0.2966095 0.3023283 0.4027012 0.4170327 0.4708716 0.4920734 0.6434439 0.6789006 0.8040796 0.8344936 0.9012401 0.9222130 0.9793124 1.0527552 1.0966947 1.1525585 1.2273056 1.2524421 1.3219508 1.3553869 1.4045556 1.4370475 1.5369445 1.5940709 1.6042300 1.6276339 1.6509978 1.6676658 1.8075640 1.8529489 1.9419137 1.9490821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 568.218 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.433 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.44000 0.46667 432 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5513120 -3.5499921 -3.5466921 -3.5453921 -3.5419017 -3.5416053 -2.9729819 -2.9729232 -2.1771619 -2.1771329 -2.1768047 -2.1767879 -2.1759564 -2.1759510 -2.1758300 -2.1758033 -2.1747170 -2.1747082 -0.4075805 -0.3947404 0.0255156 0.0313215 0.1420470 0.1475619 0.1708276 0.1923551 0.2304570 0.2395152 0.2713378 0.2719465 0.2965963 0.3022696 0.4047616 0.4181339 0.4728698 0.4995944 0.6325866 0.6718645 0.7996519 0.8267469 0.9010732 0.9216044 1.0091343 1.0614631 1.0961719 1.1277853 1.2246447 1.2367309 1.3571081 1.3685849 1.3928626 1.4535308 1.5274486 1.5995317 1.6089789 1.6194132 1.6345036 1.6605229 1.7884976 1.8368346 1.9494397 1.9820066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.242 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.48000 0.00000 433 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5509122 -3.5504700 -3.5462229 -3.5457879 -3.5418024 -3.5417030 -2.9729615 -2.9729413 -2.1771702 -2.1771468 -2.1768034 -2.1768017 -2.1759483 -2.1759473 -2.1757980 -2.1757972 -2.1747054 -2.1746979 -0.4034926 -0.3966490 0.0386159 0.0397608 0.1289112 0.1376068 0.1763936 0.1818466 0.2355227 0.2386062 0.2774539 0.2777513 0.2967951 0.2995427 0.3872797 0.3892695 0.4466045 0.4539054 0.7762815 0.7800766 0.8046539 0.8219588 0.8965200 0.9011901 1.0125284 1.0215405 1.0328691 1.0373978 1.2108859 1.2108990 1.3777254 1.3852308 1.4271112 1.4926354 1.5374010 1.5593761 1.5911849 1.6047840 1.6634175 1.6703177 1.8461197 1.8599603 1.9124787 1.9236906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1476.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.339 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.48000 0.06667 434 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509127 -3.5504695 -3.5462237 -3.5457874 -3.5418026 -3.5417036 -2.9729615 -2.9729413 -2.1771638 -2.1771526 -2.1768134 -2.1768026 -2.1759523 -2.1759438 -2.1758084 -2.1758016 -2.1747168 -2.1747103 -0.4034261 -0.3966714 0.0378106 0.0391198 0.1297804 0.1381479 0.1764545 0.1819691 0.2354827 0.2385512 0.2769645 0.2775188 0.2967605 0.2994523 0.3879291 0.3910330 0.4476922 0.4546939 0.7587511 0.7689752 0.8185721 0.8361324 0.8960006 0.9006869 0.9805323 0.9952030 1.0617773 1.0742915 1.2110312 1.2128901 1.3718061 1.3775360 1.4288985 1.4937334 1.5350326 1.5479564 1.5857954 1.6008134 1.6827501 1.6904581 1.8385893 1.8598255 1.8988832 1.9201566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.242 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.48000 0.13333 435 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509119 -3.5504695 -3.5462236 -3.5457881 -3.5418015 -3.5417021 -2.9729615 -2.9729413 -2.1771609 -2.1771537 -2.1768129 -2.1768072 -2.1759481 -2.1759440 -2.1757977 -2.1757929 -2.1746941 -2.1746920 -0.4032337 -0.3967385 0.0356671 0.0373055 0.1321503 0.1396152 0.1766433 0.1823415 0.2353741 0.2384005 0.2758251 0.2766746 0.2966628 0.2992287 0.3904421 0.3951891 0.4510300 0.4571012 0.7348283 0.7453272 0.8391238 0.8556766 0.8953451 0.9009722 0.9523264 0.9656008 1.1041663 1.1113658 1.2139704 1.2200866 1.3530461 1.3570856 1.4329960 1.4970176 1.5278035 1.5409583 1.5638162 1.6036256 1.7145017 1.7359570 1.8180235 1.8414145 1.8943920 1.9180442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 690.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.48000 0.20000 436 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509123 -3.5504696 -3.5462238 -3.5457881 -3.5418026 -3.5417030 -2.9729614 -2.9729414 -2.1771630 -2.1771553 -2.1768131 -2.1768065 -2.1759612 -2.1759472 -2.1758019 -2.1758009 -2.1747151 -2.1747062 -0.4029398 -0.3968481 0.0327613 0.0346843 0.1354140 0.1415963 0.1769579 0.1829474 0.2352170 0.2381761 0.2743089 0.2752849 0.2965475 0.2989740 0.3946054 0.4003976 0.4566997 0.4612216 0.7110954 0.7208410 0.8458122 0.8604216 0.9028563 0.9066905 0.9372248 0.9528836 1.1354229 1.1393200 1.2256782 1.2389579 1.3233561 1.3292349 1.4384149 1.5006424 1.5241832 1.5391749 1.5565687 1.5980665 1.7319519 1.7588222 1.8111728 1.8277674 1.9099978 1.9235116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 687.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.755 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.48000 0.26667 437 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509130 -3.5504693 -3.5462243 -3.5457887 -3.5418023 -3.5417035 -2.9729613 -2.9729414 -2.1771689 -2.1771600 -2.1768243 -2.1768064 -2.1759659 -2.1759436 -2.1758176 -2.1758037 -2.1747232 -2.1747153 -0.4025828 -0.3969929 0.0297055 0.0317740 0.1388763 0.1436329 0.1773800 0.1837344 0.2350397 0.2379256 0.2727185 0.2736256 0.2964473 0.2987645 0.3995169 0.4055357 0.4642387 0.4673627 0.6883264 0.6978467 0.8352658 0.8487081 0.9099545 0.9155783 0.9421749 0.9661147 1.1419570 1.1542044 1.2546701 1.2648369 1.2966864 1.3002008 1.4454841 1.4982456 1.5251074 1.5404620 1.5666350 1.5906605 1.7031816 1.7254791 1.8433313 1.8625737 1.9199766 1.9358308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 612 allocate HS 2.9 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 612 128 allocate hpanel 0.6 MB dimensions 612 128 allocate spanelus 0.6 MB dimensions 612 128 allocate slen 0.6 MB dimensions 612 128 allocate x2 0.6 MB dimensions 612 128 allocate legendre 7.8 MB dimensions 612 13 128 allocate al,bl (row) 0.2 MB dimensions 612 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 612 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 612 2 allocate phsc 0.0 MB dimensions 612 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2546.899 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1763.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 873.223 Mflops Seclr4(Backtransform (CPU)) : 0.040 145.136 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.48000 0.33333 438 MATRIX SIZE 612 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509125 -3.5504694 -3.5462244 -3.5457886 -3.5418028 -3.5417038 -2.9729613 -2.9729415 -2.1771720 -2.1771477 -2.1768163 -2.1768112 -2.1759695 -2.1759562 -2.1758269 -2.1758223 -2.1747344 -2.1747299 -0.4022168 -0.3971556 0.0270118 0.0290841 0.1419289 0.1453633 0.1778521 0.1845821 0.2348818 0.2376896 0.2713022 0.2720133 0.2963764 0.2986275 0.4041334 0.4097865 0.4718144 0.4760461 0.6674103 0.6778722 0.8211842 0.8331800 0.9095679 0.9167596 0.9696810 0.9948606 1.1335946 1.1504572 1.2517161 1.2644065 1.3013407 1.3247683 1.4545891 1.4887946 1.5279597 1.5436749 1.5833436 1.5907119 1.6621269 1.6786994 1.8630057 1.8779129 1.9296742 1.9443811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1520.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 691.209 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.883 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.48000 0.40000 439 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509120 -3.5504693 -3.5462242 -3.5457889 -3.5418031 -3.5417031 -2.9729612 -2.9729415 -2.1771600 -2.1771471 -2.1768121 -2.1767996 -2.1759726 -2.1759496 -2.1758347 -2.1758138 -2.1747360 -2.1747105 -0.4019084 -0.3973050 0.0250431 0.0270364 0.1441531 0.1465792 0.1782740 0.1853113 0.2347595 0.2375118 0.2702703 0.2707237 0.2963331 0.2985499 0.4076032 0.4127379 0.4782925 0.4852225 0.6503915 0.6626159 0.8103260 0.8206807 0.9089601 0.9160364 1.0030360 1.0280037 1.1141180 1.1333007 1.2342438 1.2430316 1.3446215 1.3629925 1.4627781 1.4806966 1.5240562 1.5445140 1.5976412 1.6053834 1.6255733 1.6341386 1.8397766 1.8592906 1.9559834 1.9631220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 14.1 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 614 2 allocate phsc 0.0 MB dimensions 614 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1780.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 605.165 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.48000 0.46667 440 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5509122 -3.5504702 -3.5462244 -3.5457891 -3.5418029 -3.5417036 -2.9729612 -2.9729415 -2.1771603 -2.1771565 -2.1768178 -2.1768105 -2.1759797 -2.1759675 -2.1758252 -2.1758137 -2.1747193 -2.1747141 -0.4017290 -0.3973974 0.0240128 0.0259315 0.1453111 0.1471941 0.1785243 0.1857345 0.2346910 0.2374119 0.2697537 0.2699816 0.2963093 0.2985163 0.4094278 0.4142362 0.4823168 0.4912437 0.6404571 0.6541375 0.8046717 0.8139113 0.9086675 0.9155944 1.0340680 1.0572342 1.0920989 1.1080669 1.2268065 1.2313759 1.3775279 1.3886589 1.4587294 1.4864871 1.5117527 1.5495789 1.5967730 1.6037664 1.6129285 1.6181520 1.8192015 1.8398685 1.9657541 1.9878235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.20000 0.00000 441 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5526337 -3.5492386 -3.5473828 -3.5440469 -3.5423543 -3.5411701 -2.9730923 -2.9728518 -2.1772822 -2.1771222 -2.1767352 -2.1767246 -2.1759155 -2.1758938 -2.1758227 -2.1757691 -2.1747380 -2.1747135 -0.4584613 -0.3857571 0.0410022 0.0923536 0.1161096 0.1272176 0.1531803 0.1960404 0.2166791 0.2774991 0.2802277 0.2863176 0.3172489 0.3229013 0.4087614 0.4559331 0.4653276 0.4660143 0.7263010 0.7775470 0.8272683 0.8916688 0.8990146 0.9474143 0.9488381 0.9589884 1.0163215 1.0487940 1.1727643 1.2295829 1.2616656 1.3128819 1.3661074 1.4027951 1.4316939 1.5669895 1.6087642 1.6168395 1.6426870 1.7468691 1.7648171 1.8332882 1.8500072 1.9013734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.488 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.20000 0.06667 442 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526349 -3.5492399 -3.5473828 -3.5440466 -3.5423540 -3.5411699 -2.9730922 -2.9728519 -2.1772778 -2.1771364 -2.1767583 -2.1767357 -2.1759396 -2.1758961 -2.1758327 -2.1757761 -2.1747384 -2.1747249 -0.4580953 -0.3863571 0.0417752 0.0916711 0.1167001 0.1275743 0.1530128 0.1960145 0.2168992 0.2758885 0.2824480 0.2863638 0.3172577 0.3228962 0.4086383 0.4515287 0.4540104 0.4801294 0.7311810 0.7696619 0.8294765 0.8788159 0.9011350 0.9478285 0.9596019 0.9609245 1.0159469 1.0542899 1.1701438 1.2155343 1.2647348 1.3147668 1.3756642 1.3923173 1.4477229 1.5654670 1.5994466 1.6126446 1.6660187 1.7236834 1.7496140 1.8383445 1.8771821 1.9095473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 683.252 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.465 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.20000 0.13333 443 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526350 -3.5492399 -3.5473831 -3.5440465 -3.5423538 -3.5411700 -2.9730917 -2.9728523 -2.1772746 -2.1771380 -2.1767603 -2.1767385 -2.1759235 -2.1758971 -2.1758280 -2.1757788 -2.1747279 -2.1747014 -0.4570301 -0.3880814 0.0439977 0.0898071 0.1183144 0.1286125 0.1525213 0.1959500 0.2174323 0.2741321 0.2860412 0.2864873 0.3172714 0.3228838 0.4082402 0.4382530 0.4488646 0.4942025 0.7452485 0.7513379 0.8335049 0.8627024 0.8928303 0.9490128 0.9627672 0.9861961 1.0147904 1.0681696 1.1669294 1.1846162 1.2661728 1.3220626 1.3775479 1.3989503 1.4753995 1.5588196 1.5984398 1.6013732 1.6847432 1.7089917 1.7193142 1.8489774 1.9082361 1.9289112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 584.821 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.20000 0.20000 444 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526347 -3.5492398 -3.5473822 -3.5440459 -3.5423521 -3.5411711 -2.9730911 -2.9728529 -2.1772204 -2.1771352 -2.1767537 -2.1767261 -2.1759186 -2.1759009 -2.1758259 -2.1757744 -2.1747294 -2.1746851 -0.4553668 -0.3907066 0.0473980 0.0870993 0.1206082 0.1302476 0.1517009 0.1958898 0.2179711 0.2732165 0.2866716 0.2900083 0.3172952 0.3228770 0.4074640 0.4262666 0.4419890 0.5069231 0.7308730 0.7670939 0.8327962 0.8497843 0.8838106 0.9507710 0.9638180 1.0094159 1.0127667 1.0883658 1.1459854 1.1728293 1.2647076 1.3355738 1.3616795 1.4259130 1.5056974 1.5405643 1.5898068 1.6155154 1.6471980 1.6953520 1.7576834 1.8503952 1.8874802 1.9644477 1.9774766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 950.432 Mflops Seclr4(Backtransform (CPU)) : 0.010 554.286 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.20000 0.26667 445 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526347 -3.5492400 -3.5473818 -3.5440456 -3.5423519 -3.5411721 -2.9730904 -2.9728536 -2.1772020 -2.1771381 -2.1767549 -2.1767188 -2.1759145 -2.1758883 -2.1758524 -2.1757802 -2.1747357 -2.1746922 -0.4532921 -0.3938740 0.0515849 0.0838522 0.1232102 0.1323393 0.1505536 0.1958580 0.2182095 0.2731952 0.2869026 0.2940284 0.3173238 0.3228561 0.4061782 0.4159683 0.4350960 0.5170778 0.7140689 0.7950712 0.8162678 0.8504443 0.8781492 0.9526471 0.9645314 1.0097401 1.0155504 1.1042605 1.1188095 1.1925831 1.2635374 1.3438168 1.3534471 1.4445652 1.5107952 1.5387478 1.5809551 1.6217455 1.6465886 1.6811207 1.7993049 1.8224652 1.8787407 1.9239048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 633.621 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.20000 0.33333 446 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526351 -3.5492407 -3.5473816 -3.5440451 -3.5423522 -3.5411732 -2.9730897 -2.9728542 -2.1771975 -2.1771465 -2.1767508 -2.1767151 -2.1759287 -2.1759001 -2.1758392 -2.1757678 -2.1747338 -2.1747083 -0.4510984 -0.3971009 0.0561281 0.0802962 0.1257338 0.1346796 0.1491317 0.1958699 0.2180479 0.2738439 0.2871428 0.2977517 0.3173630 0.3228243 0.4043637 0.4077556 0.4295874 0.5236640 0.7042181 0.7951893 0.8276194 0.8553525 0.8749468 0.9535069 0.9660195 1.0052993 1.0080366 1.0635769 1.1561145 1.2225574 1.2648827 1.3252284 1.3702312 1.4429529 1.4817398 1.5667148 1.5755068 1.6198170 1.6756975 1.6850916 1.7858229 1.7993296 1.8756275 1.9260407 1.9949533 1.9994776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.20000 0.40000 447 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526352 -3.5492402 -3.5473818 -3.5440451 -3.5423525 -3.5411726 -2.9730891 -2.9728547 -2.1771924 -2.1771470 -2.1767708 -2.1767245 -2.1759206 -2.1758793 -2.1758368 -2.1757812 -2.1747224 -2.1747020 -0.4491986 -0.3997996 0.0605612 0.0766714 0.1277699 0.1369631 0.1475848 0.1959001 0.2176510 0.2747078 0.2873445 0.3007046 0.3173895 0.3227983 0.4020094 0.4024174 0.4260980 0.5267349 0.7017312 0.7762388 0.8600279 0.8631405 0.8730861 0.9498526 0.9693307 0.9960350 0.9976303 1.0313409 1.1911972 1.2570958 1.2697011 1.3076833 1.3727016 1.4239189 1.4708749 1.5474261 1.6156842 1.6274405 1.6800377 1.7236310 1.7629949 1.7653832 1.8572662 1.9216867 1.9726922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 587.755 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.20000 0.46667 448 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526364 -3.5492405 -3.5473820 -3.5440451 -3.5423533 -3.5411727 -2.9730888 -2.9728550 -2.1771938 -2.1771658 -2.1767756 -2.1767259 -2.1759162 -2.1758794 -2.1758493 -2.1757870 -2.1747346 -2.1747098 -0.4480712 -0.4013615 0.0640168 0.0736615 0.1289142 0.1385987 0.1463512 0.1959287 0.2173261 0.2752976 0.2874591 0.3023580 0.3174055 0.3227809 0.3990420 0.4011307 0.4244886 0.5275942 0.7032741 0.7640556 0.8629709 0.8720679 0.8989912 0.9331038 0.9753071 0.9844796 0.9880927 1.0176911 1.2140994 1.2776518 1.2873482 1.2930455 1.3576092 1.4053153 1.4831890 1.5257839 1.6302093 1.6561372 1.6857156 1.7142250 1.7612515 1.7723109 1.8258444 1.8903003 1.9641492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.00000 449 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526602 -3.5487097 -3.5479230 -3.5440336 -3.5422934 -3.5412273 -2.9730758 -2.9728590 -2.1772295 -2.1771192 -2.1767378 -2.1767372 -2.1759428 -2.1759077 -2.1758240 -2.1757652 -2.1747331 -2.1746972 -0.4508902 -0.3838954 0.0486272 0.0868095 0.1092062 0.1242236 0.1558740 0.2002203 0.2136014 0.2678098 0.2802762 0.2818163 0.3162524 0.3187408 0.4092612 0.4373874 0.4558820 0.4611148 0.7173851 0.7769640 0.8451072 0.8766716 0.8969630 0.9437039 0.9592441 0.9891400 1.0281236 1.0476090 1.1750267 1.2420741 1.2645057 1.3006947 1.3743524 1.4312277 1.4411147 1.5733472 1.5928776 1.6379069 1.6489475 1.7508509 1.7785573 1.8115985 1.8639810 1.9132273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.931 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.06667 450 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526602 -3.5487099 -3.5479230 -3.5440346 -3.5422936 -3.5412260 -2.9730756 -2.9728592 -2.1772340 -2.1771266 -2.1767510 -2.1767384 -2.1759432 -2.1759072 -2.1758229 -2.1757821 -2.1747296 -2.1747124 -0.4505421 -0.3844381 0.0490511 0.0863544 0.1099213 0.1245951 0.1555114 0.2001757 0.2138291 0.2672369 0.2810860 0.2821331 0.3162524 0.3187346 0.4087793 0.4338490 0.4499256 0.4701245 0.7214225 0.7727540 0.8378952 0.8696565 0.8995196 0.9514809 0.9617104 0.9898679 1.0352017 1.0490917 1.1688229 1.2236587 1.2705628 1.3112586 1.3787981 1.4102148 1.4677386 1.5669912 1.5979209 1.6225155 1.6688771 1.7302043 1.7637059 1.8371656 1.8700575 1.9234603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.13333 451 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526605 -3.5487095 -3.5479228 -3.5440344 -3.5422929 -3.5412263 -2.9730752 -2.9728595 -2.1772265 -2.1771231 -2.1767520 -2.1767370 -2.1759351 -2.1758996 -2.1758115 -2.1757796 -2.1747140 -2.1746932 -0.4495291 -0.3859993 0.0502596 0.0850948 0.1119766 0.1256613 0.1544297 0.2000823 0.2143750 0.2660926 0.2817861 0.2842091 0.3162743 0.3187240 0.4071318 0.4264545 0.4438188 0.4827054 0.7311001 0.7614510 0.8272755 0.8566955 0.8975294 0.9612123 0.9746520 0.9919288 1.0427726 1.0653148 1.1563176 1.1902568 1.2745776 1.3316867 1.3842433 1.3986818 1.5017562 1.5544344 1.5984119 1.6129667 1.6923058 1.7080453 1.7363456 1.8697357 1.8904176 1.9369716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 796.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.24000 0.20000 452 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526604 -3.5487100 -3.5479227 -3.5440342 -3.5422916 -3.5412276 -2.9730747 -2.9728600 -2.1772077 -2.1771239 -2.1767540 -2.1767501 -2.1759295 -2.1759158 -2.1758140 -2.1757765 -2.1747260 -2.1746811 -0.4479477 -0.3883827 0.0520770 0.0832697 0.1151471 0.1272767 0.1526423 0.1999972 0.2149063 0.2651881 0.2821555 0.2873825 0.3162992 0.3187090 0.4039524 0.4194895 0.4379887 0.4953318 0.7278866 0.7635474 0.8196168 0.8429617 0.8950567 0.9611050 0.9894337 0.9966060 1.0442985 1.0990050 1.1431222 1.1580622 1.2752988 1.3504635 1.3673991 1.4197392 1.5240057 1.5435561 1.5903545 1.6283206 1.6676367 1.6975156 1.7592344 1.8669201 1.9145005 1.9574722 1.9988429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.26667 453 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526604 -3.5487102 -3.5479226 -3.5440341 -3.5422922 -3.5412285 -2.9730740 -2.9728607 -2.1771967 -2.1771263 -2.1767754 -2.1767516 -2.1759343 -2.1759140 -2.1758413 -2.1757834 -2.1747327 -2.1747020 -0.4459746 -0.3912689 0.0542465 0.0811489 0.1191378 0.1292179 0.1501887 0.1999714 0.2151080 0.2649075 0.2825601 0.2906379 0.3163205 0.3186881 0.3995629 0.4141822 0.4329555 0.5066400 0.7096404 0.7845638 0.8088569 0.8378962 0.8936887 0.9592527 0.9923779 0.9988700 1.0457519 1.1077961 1.1383831 1.1630662 1.2750903 1.3487576 1.3642998 1.4410535 1.4989860 1.5759837 1.5868802 1.6384799 1.6537370 1.6879527 1.7982734 1.8476278 1.9091888 1.9515186 1.9994059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.33333 454 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526614 -3.5487107 -3.5479225 -3.5440340 -3.5422924 -3.5412294 -2.9730734 -2.9728612 -2.1771956 -2.1771383 -2.1767804 -2.1767522 -2.1759444 -2.1759099 -2.1758471 -2.1757895 -2.1747382 -2.1747116 -0.4438875 -0.3942210 0.0564688 0.0790081 0.1236058 0.1311798 0.1471565 0.2000165 0.2148827 0.2652174 0.2829699 0.2935080 0.3163402 0.3186618 0.3952951 0.4100162 0.4294349 0.5154347 0.6937425 0.7856589 0.8198174 0.8415600 0.8928819 0.9562503 0.9902752 0.9922966 1.0448133 1.0729715 1.1726449 1.1941099 1.2762607 1.3309335 1.3654443 1.4484601 1.4814531 1.5759594 1.6134807 1.6314836 1.6721024 1.6958138 1.8015824 1.8354490 1.8940283 1.9341137 1.9643379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.40000 455 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526613 -3.5487107 -3.5479227 -3.5440339 -3.5422920 -3.5412289 -2.9730729 -2.9728617 -2.1771885 -2.1771450 -2.1767803 -2.1767369 -2.1759327 -2.1758921 -2.1758419 -2.1757815 -2.1747252 -2.1747017 -0.4420787 -0.3967000 0.0583840 0.0771764 0.1281456 0.1327902 0.1437338 0.2001055 0.2144150 0.2657899 0.2833156 0.2956276 0.3163535 0.3186389 0.3922154 0.4068592 0.4274442 0.5209953 0.6838009 0.7725719 0.8380271 0.8599210 0.8922899 0.9489773 0.9798674 0.9849759 1.0387379 1.0533793 1.2033978 1.2319358 1.2804045 1.3154350 1.3483099 1.4395091 1.4825067 1.5587962 1.6365720 1.6552158 1.6800075 1.7223104 1.7901581 1.8038862 1.8617861 1.9225053 1.9700877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.24000 0.46667 456 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526615 -3.5487111 -3.5479229 -3.5440340 -3.5422928 -3.5412291 -2.9730727 -2.9728619 -2.1771877 -2.1771474 -2.1767836 -2.1767400 -2.1759245 -2.1758965 -2.1758551 -2.1757895 -2.1747231 -2.1747069 -0.4410043 -0.3981393 0.0595429 0.0760659 0.1319926 0.1335825 0.1406116 0.2001759 0.2140441 0.2662110 0.2835111 0.2967368 0.3163509 0.3186258 0.3906595 0.4051237 0.4265854 0.5234769 0.6795406 0.7644758 0.8425256 0.8918641 0.8929448 0.9279433 0.9733760 0.9781663 1.0327725 1.0488165 1.2293919 1.2546762 1.2854864 1.3070028 1.3286208 1.4209251 1.5017875 1.5374402 1.6405633 1.6835321 1.7033058 1.7440041 1.7583327 1.7927425 1.8349586 1.8921992 1.9895552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 656.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.00000 457 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526178 -3.5484710 -3.5481757 -3.5440905 -3.5422246 -3.5412927 -2.9730575 -2.9728680 -2.1772237 -2.1771050 -2.1767694 -2.1767580 -2.1759679 -2.1759240 -2.1758263 -2.1757881 -2.1747287 -2.1747201 -0.4424477 -0.3824323 0.0537037 0.0846020 0.0923856 0.1309847 0.1586988 0.2053951 0.2098440 0.2584489 0.2780197 0.2798783 0.3140219 0.3158832 0.4102215 0.4199345 0.4436420 0.4580468 0.7139054 0.7702960 0.8441589 0.8752837 0.8973728 0.9331123 0.9646716 1.0199636 1.0366838 1.0720960 1.1720505 1.2519941 1.2637918 1.2880224 1.3865418 1.4435677 1.4779298 1.5717441 1.5849081 1.6577829 1.6608880 1.7481009 1.7741286 1.8218462 1.8868824 1.9031040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.06667 458 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526173 -3.5484708 -3.5481752 -3.5440907 -3.5422243 -3.5412910 -2.9730573 -2.9728681 -2.1772242 -2.1770988 -2.1767696 -2.1767548 -2.1759531 -2.1759166 -2.1758127 -2.1757903 -2.1747129 -2.1746903 -0.4421236 -0.3829059 0.0535792 0.0835800 0.0941835 0.1312701 0.1582540 0.2052710 0.2101568 0.2580932 0.2779676 0.2806745 0.3140172 0.3158849 0.4086446 0.4178362 0.4439611 0.4613630 0.7161957 0.7697224 0.8313814 0.8685772 0.9048072 0.9367504 0.9668486 1.0310551 1.0373887 1.0711619 1.1648590 1.2316163 1.2746584 1.3008031 1.3883860 1.4241278 1.5014338 1.5642240 1.5916114 1.6400779 1.6768716 1.7329444 1.7990420 1.8064540 1.8855515 1.9232536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 945.672 Mflops Seclr4(Backtransform (CPU)) : 0.010 552.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.28000 0.13333 459 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526169 -3.5484704 -3.5481750 -3.5440901 -3.5422223 -3.5412909 -2.9730570 -2.9728684 -2.1772027 -2.1770978 -2.1767815 -2.1767524 -2.1759369 -2.1759135 -2.1758098 -2.1757693 -2.1746933 -2.1746896 -0.4411807 -0.3842711 0.0532864 0.0816605 0.0982897 0.1320922 0.1569359 0.2050302 0.2108623 0.2572560 0.2780549 0.2825215 0.3140097 0.3158980 0.4035868 0.4152595 0.4425540 0.4705280 0.7204366 0.7669259 0.8135069 0.8530849 0.9083904 0.9512662 0.9695959 1.0362780 1.0627152 1.0695536 1.1508888 1.2014741 1.2789148 1.3305978 1.3910054 1.4013275 1.5355409 1.5515798 1.5908830 1.6384848 1.6911210 1.7193064 1.7669317 1.8549783 1.8866865 1.9490860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.3 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.20000 460 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526178 -3.5484706 -3.5481750 -3.5440901 -3.5422227 -3.5412926 -2.9730565 -2.9728688 -2.1771927 -2.1771098 -2.1767846 -2.1767546 -2.1759450 -2.1759250 -2.1758171 -2.1757849 -2.1747308 -2.1746902 -0.4397094 -0.3863622 0.0529875 0.0796837 0.1035180 0.1333567 0.1548051 0.2048502 0.2115348 0.2564211 0.2783658 0.2847423 0.3139893 0.3158907 0.3971543 0.4136864 0.4395295 0.4823914 0.7166149 0.7652226 0.8082072 0.8356094 0.9084542 0.9567645 0.9779145 1.0354909 1.0686623 1.1049367 1.1389625 1.1701887 1.2795311 1.3538329 1.3780219 1.4068842 1.5218111 1.5776929 1.5920596 1.6527938 1.6842585 1.7081390 1.7646157 1.8852407 1.9028771 1.9629002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.26667 461 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526179 -3.5484708 -3.5481749 -3.5440894 -3.5422231 -3.5412931 -2.9730559 -2.9728694 -2.1771849 -2.1771119 -2.1767855 -2.1767518 -2.1759501 -2.1759215 -2.1758262 -2.1757817 -2.1747244 -2.1746928 -0.4378737 -0.3889044 0.0528193 0.0778520 0.1092689 0.1348998 0.1519774 0.2048211 0.2118430 0.2559713 0.2788266 0.2868734 0.3139665 0.3158606 0.3915608 0.4123683 0.4362892 0.4945527 0.6999173 0.7694396 0.8133528 0.8250504 0.9080334 0.9514960 0.9833927 1.0322103 1.0741042 1.1198191 1.1484860 1.1598317 1.2788457 1.3441263 1.3732750 1.4285671 1.5036467 1.5923523 1.6158186 1.6563954 1.6713414 1.7022139 1.7933235 1.8766872 1.9192634 1.9713818 1.9735415 1.9949466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.33333 462 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526182 -3.5484709 -3.5481758 -3.5440895 -3.5422238 -3.5412942 -2.9730554 -2.9728699 -2.1771835 -2.1771167 -2.1767898 -2.1767605 -2.1759541 -2.1759311 -2.1758469 -2.1757924 -2.1747281 -2.1747085 -0.4359317 -0.3915180 0.0528087 0.0762850 0.1150054 0.1364797 0.1486652 0.2049442 0.2116676 0.2559928 0.2793148 0.2885672 0.3139437 0.3157825 0.3875122 0.4111896 0.4336667 0.5054203 0.6807629 0.7689802 0.8142354 0.8388013 0.9070335 0.9424892 0.9814156 1.0210038 1.0819975 1.0995689 1.1609965 1.2028531 1.2788087 1.3259232 1.3550540 1.4513824 1.4986521 1.5916697 1.6270271 1.6612080 1.6859308 1.7047789 1.8149677 1.8630288 1.9025902 1.9401338 1.9483341 1.9995675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.40000 463 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526179 -3.5484707 -3.5481759 -3.5440894 -3.5422236 -3.5412938 -2.9730550 -2.9728703 -2.1771803 -2.1771164 -2.1767879 -2.1767574 -2.1759296 -2.1759130 -2.1758450 -2.1757932 -2.1747182 -2.1747025 -0.4342476 -0.3937233 0.0528957 0.0751208 0.1200845 0.1377961 0.1453117 0.2051767 0.2111769 0.2562956 0.2797249 0.2896698 0.3139328 0.3156992 0.3850215 0.4103357 0.4319724 0.5136301 0.6658401 0.7629936 0.8176285 0.8644475 0.9051800 0.9315643 0.9778230 1.0001133 1.0855269 1.0900938 1.1844575 1.2402304 1.2817564 1.3088851 1.3319673 1.4531208 1.5069960 1.5796679 1.6421553 1.6659954 1.7124931 1.7185775 1.8173817 1.8279066 1.8719459 1.9250621 1.9573982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 673.122 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.46667 464 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526173 -3.5484707 -3.5481763 -3.5440893 -3.5422234 -3.5412937 -2.9730547 -2.9728705 -2.1771697 -2.1771189 -2.1767848 -2.1767573 -2.1759417 -2.1759163 -2.1758545 -2.1757894 -2.1747198 -2.1746990 -0.4332466 -0.3950089 0.0529778 0.0744950 0.1234200 0.1385327 0.1428827 0.2053802 0.2107491 0.2565612 0.2799585 0.2901874 0.3139281 0.3156487 0.3838629 0.4099192 0.4311714 0.5180484 0.6578648 0.7583113 0.8211406 0.8912898 0.9039533 0.9172875 0.9757097 0.9816303 1.0840169 1.0900370 1.2135643 1.2441463 1.2823883 1.3102955 1.3185518 1.4359571 1.5312161 1.5580503 1.6576985 1.6743235 1.7191100 1.7561309 1.7820591 1.8123355 1.8552081 1.9013847 1.9872804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.00000 465 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525060 -3.5490173 -3.5476438 -3.5442119 -3.5421476 -3.5413651 -2.9730379 -2.9728786 -2.1772048 -2.1770926 -2.1767744 -2.1767625 -2.1759620 -2.1759261 -2.1758037 -2.1757898 -2.1747146 -2.1746902 -0.4334102 -0.3817071 0.0527628 0.0760989 0.0894717 0.1377936 0.1616775 0.2053512 0.2113302 0.2501119 0.2748238 0.2789521 0.3090834 0.3155914 0.4058903 0.4105937 0.4307685 0.4544782 0.7160928 0.7621303 0.8262283 0.8884352 0.8907985 0.9283837 0.9720846 1.0180609 1.0778702 1.0868057 1.1726331 1.2479467 1.2679699 1.2998181 1.3946350 1.4576679 1.5024972 1.5636451 1.5929166 1.6766777 1.6807952 1.7448112 1.7620974 1.8449176 1.8668383 1.8941993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 974.472 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.32000 0.06667 466 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525062 -3.5490176 -3.5476435 -3.5442120 -3.5421485 -3.5413635 -2.9730378 -2.9728787 -2.1772070 -2.1770995 -2.1767922 -2.1767708 -2.1759644 -2.1759353 -2.1758157 -2.1757841 -2.1747125 -2.1747011 -0.4331179 -0.3821014 0.0522420 0.0751855 0.0914163 0.1379903 0.1612274 0.2054575 0.2114204 0.2498513 0.2747832 0.2794112 0.3090758 0.3155653 0.4020295 0.4109821 0.4343661 0.4553550 0.7157336 0.7645297 0.8148584 0.8787653 0.9025008 0.9267066 0.9727299 1.0329900 1.0705006 1.0896013 1.1691677 1.2385689 1.2798857 1.3014385 1.3949945 1.4352254 1.5292875 1.5663207 1.5820818 1.6666433 1.6927316 1.7481198 1.7770776 1.8348462 1.8472373 1.9200694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1542.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 685.714 Mflops Seclr4(Backtransform (CPU)) : 0.040 139.500 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.13333 467 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525060 -3.5490172 -3.5476433 -3.5442119 -3.5421464 -3.5413635 -2.9730375 -2.9728789 -2.1771924 -2.1771016 -2.1767921 -2.1767693 -2.1759574 -2.1759293 -2.1758095 -2.1757882 -2.1746931 -2.1746846 -0.4322674 -0.3832393 0.0509127 0.0733464 0.0960734 0.1385556 0.1599110 0.2057362 0.2116588 0.2492100 0.2747795 0.2805223 0.3090645 0.3154776 0.3954322 0.4110335 0.4395864 0.4597891 0.7137386 0.7669485 0.7993220 0.8584086 0.9170183 0.9310287 0.9717139 1.0559583 1.0703896 1.0917046 1.1636534 1.2180112 1.2892177 1.3199994 1.3922257 1.4080784 1.5500681 1.5665673 1.5850093 1.6742825 1.6965019 1.7447821 1.7917445 1.8248293 1.8526341 1.9425888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.20000 468 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525057 -3.5490171 -3.5476431 -3.5442111 -3.5421463 -3.5413642 -2.9730371 -2.9728793 -2.1771798 -2.1771035 -2.1767868 -2.1767609 -2.1759439 -2.1759322 -2.1758071 -2.1757696 -2.1747074 -2.1746906 -0.4309410 -0.3849886 0.0492694 0.0714436 0.1019417 0.1394121 0.1578402 0.2060944 0.2119288 0.2484823 0.2749613 0.2817430 0.3090474 0.3153278 0.3895625 0.4109119 0.4411819 0.4695659 0.7063301 0.7580677 0.8046030 0.8370873 0.9197465 0.9401233 0.9719633 1.0477479 1.0885030 1.1156683 1.1605835 1.1938875 1.2876248 1.3428918 1.3870546 1.3935941 1.5255085 1.5865144 1.6192642 1.6859760 1.6948200 1.7345830 1.7767532 1.8593261 1.8725241 1.9479203 1.9857320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.26667 469 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525065 -3.5490171 -3.5476429 -3.5442112 -3.5421470 -3.5413649 -2.9730366 -2.9728798 -2.1771775 -2.1771074 -2.1767961 -2.1767624 -2.1759606 -2.1759343 -2.1758107 -2.1757846 -2.1747225 -2.1746934 -0.4292871 -0.3871265 0.0477376 0.0697161 0.1081314 0.1404104 0.1552193 0.2064557 0.2120591 0.2479701 0.2753151 0.2827129 0.3090232 0.3150962 0.3852755 0.4109067 0.4405642 0.4820265 0.6898014 0.7508818 0.8168307 0.8265169 0.9198366 0.9345440 0.9758998 1.0480436 1.0839708 1.1466379 1.1659776 1.1845921 1.2840597 1.3312552 1.3747795 1.4153816 1.5164261 1.6005046 1.6455778 1.6690366 1.7101133 1.7259534 1.7950813 1.8681111 1.8896839 1.9324689 1.9721066 1.9926812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.33333 470 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525064 -3.5490175 -3.5476441 -3.5442112 -3.5421477 -3.5413659 -2.9730361 -2.9728802 -2.1771775 -2.1771112 -2.1767964 -2.1767673 -2.1759433 -2.1759408 -2.1758374 -2.1757948 -2.1747246 -2.1747040 -0.4275382 -0.3893366 0.0465529 0.0682688 0.1139860 0.1413055 0.1523959 0.2067882 0.2119477 0.2478070 0.2757312 0.2832701 0.3090009 0.3148506 0.3825458 0.4111827 0.4394577 0.4945582 0.6691088 0.7485758 0.8074359 0.8488688 0.9150660 0.9258901 0.9769394 1.0399129 1.0899726 1.1426204 1.1700238 1.2234549 1.2803409 1.3085670 1.3510633 1.4492281 1.5203594 1.6087582 1.6326096 1.6754417 1.7187000 1.7371135 1.8241438 1.8509179 1.8791790 1.9192098 1.9641113 1.9922527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.40000 471 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525056 -3.5490176 -3.5476433 -3.5442112 -3.5421475 -3.5413656 -2.9730358 -2.9728805 -2.1771626 -2.1771090 -2.1767913 -2.1767633 -2.1759319 -2.1759187 -2.1758439 -2.1757928 -2.1747155 -2.1746970 -0.4260215 -0.3912120 0.0457846 0.0672102 0.1188448 0.1417537 0.1499785 0.2070743 0.2116561 0.2479116 0.2761038 0.2834611 0.3089879 0.3146537 0.3810326 0.4116779 0.4385445 0.5051512 0.6512214 0.7468216 0.8036414 0.8712277 0.9065754 0.9241674 0.9760437 1.0154170 1.1093846 1.1378058 1.1775010 1.2515648 1.2811107 1.2945973 1.3322844 1.4616892 1.5318791 1.6089180 1.6329183 1.6751964 1.7166703 1.7725617 1.8005897 1.8413712 1.8821887 1.9176320 1.9530452 1.9789063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.32000 0.46667 472 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525056 -3.5490178 -3.5476440 -3.5442110 -3.5421469 -3.5413658 -2.9730356 -2.9728807 -2.1771620 -2.1771093 -2.1767918 -2.1767649 -2.1759542 -2.1759249 -2.1758423 -2.1757915 -2.1747045 -2.1746974 -0.4251197 -0.3923100 0.0454149 0.0666473 0.1217871 0.1416485 0.1486680 0.2072534 0.2114035 0.2480522 0.2763170 0.2834711 0.3089775 0.3145614 0.3803681 0.4120814 0.4380536 0.5114883 0.6408004 0.7452385 0.8038620 0.8786514 0.9134034 0.9223095 0.9752941 0.9927921 1.1251358 1.1341637 1.1908483 1.2361080 1.2791864 1.3177663 1.3228070 1.4493106 1.5531816 1.5943072 1.6585890 1.6728638 1.7092787 1.7603631 1.8157068 1.8483698 1.8661422 1.8908600 1.9723994 1.9940710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 730.913 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.993 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.00000 473 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5523286 -3.5495541 -3.5471232 -3.5443975 -3.5420659 -3.5414442 -2.9730176 -2.9728910 -2.1771922 -2.1771241 -2.1768034 -2.1767995 -2.1759762 -2.1759511 -2.1758052 -2.1757954 -2.1747183 -2.1747088 -0.4241082 -0.3820618 0.0477327 0.0617110 0.0997467 0.1435999 0.1648466 0.2000576 0.2175578 0.2430895 0.2724539 0.2775137 0.3044494 0.3146782 0.3952712 0.4064182 0.4229832 0.4502463 0.7232057 0.7553231 0.8081648 0.8676730 0.9078667 0.9338806 0.9813521 1.0194273 1.0883776 1.0911848 1.1950357 1.2360458 1.2808668 1.3355871 1.3971346 1.4664541 1.5163336 1.5572589 1.6028625 1.6845402 1.7105010 1.7397902 1.7713675 1.7796582 1.8855162 1.9004694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.06667 474 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523281 -3.5495538 -3.5471227 -3.5443972 -3.5420663 -3.5414422 -2.9730175 -2.9728911 -2.1771745 -2.1771162 -2.1768010 -2.1767959 -2.1759721 -2.1759546 -2.1758085 -2.1757879 -2.1747131 -2.1747026 -0.4238566 -0.3823675 0.0471105 0.0613970 0.1009862 0.1436857 0.1644765 0.2002663 0.2175786 0.2429164 0.2723740 0.2777229 0.3044476 0.3145895 0.3926510 0.4067714 0.4268930 0.4506726 0.7188916 0.7606723 0.7981451 0.8783431 0.8977288 0.9319714 0.9783164 1.0376497 1.0665409 1.1088002 1.1946889 1.2370593 1.2847794 1.3325231 1.3942561 1.4445403 1.5463251 1.5610241 1.5827001 1.6987052 1.7169954 1.7463501 1.7712938 1.7813504 1.8586274 1.9163132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.594 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.13333 475 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523273 -3.5495539 -3.5471225 -3.5443974 -3.5420646 -3.5414422 -2.9730172 -2.9728913 -2.1771760 -2.1771083 -2.1768001 -2.1767795 -2.1759703 -2.1759440 -2.1758138 -2.1757940 -2.1747010 -2.1746847 -0.4231254 -0.3832524 0.0454873 0.0605432 0.1043440 0.1439126 0.1634185 0.2008268 0.2176307 0.2424617 0.2722179 0.2781827 0.3044305 0.3143230 0.3880114 0.4071958 0.4352094 0.4526650 0.7103680 0.7607558 0.7917437 0.8707007 0.9020387 0.9312564 0.9735875 1.0378929 1.0836551 1.1179382 1.1947684 1.2321286 1.2975771 1.3298240 1.3802613 1.4216774 1.5496622 1.5729192 1.5959219 1.7140410 1.7199922 1.7591063 1.7807988 1.7938119 1.8282436 1.9216713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.20000 476 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523278 -3.5495532 -3.5471223 -3.5443966 -3.5420644 -3.5414431 -2.9730169 -2.9728915 -2.1771663 -2.1770999 -2.1767986 -2.1767713 -2.1759565 -2.1759435 -2.1758094 -2.1758031 -2.1747073 -2.1746907 -0.4219863 -0.3846175 0.0434034 0.0593422 0.1090075 0.1441966 0.1618401 0.2015808 0.2176933 0.2419039 0.2721593 0.2785191 0.3044131 0.3139308 0.3841802 0.4076670 0.4418896 0.4591165 0.6990469 0.7443363 0.8065820 0.8480469 0.9158925 0.9315224 0.9697952 1.0251055 1.1149220 1.1310008 1.1969157 1.2189874 1.3017529 1.3374382 1.3673340 1.4043102 1.5315986 1.5891050 1.6425105 1.6996711 1.7364577 1.7611764 1.7746098 1.8171666 1.8415340 1.9120481 1.9718584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.631 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.26667 477 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523270 -3.5495532 -3.5471225 -3.5443965 -3.5420649 -3.5414436 -2.9730165 -2.9728919 -2.1771638 -2.1771014 -2.1767926 -2.1767639 -2.1759550 -2.1759350 -2.1758112 -2.1757870 -2.1747230 -2.1746988 -0.4205677 -0.3862959 0.0413692 0.0580061 0.1141375 0.1443908 0.1600142 0.2023433 0.2177251 0.2414449 0.2722569 0.2785241 0.3043828 0.3134822 0.3817314 0.4084072 0.4445190 0.4708769 0.6819292 0.7322631 0.8142469 0.8434307 0.9131863 0.9303154 0.9720314 1.0282088 1.1013296 1.1729582 1.2023108 1.2114116 1.2962859 1.3169251 1.3804252 1.3999920 1.5312271 1.6073736 1.6621305 1.6827941 1.7447968 1.7666114 1.7841947 1.8271933 1.8625135 1.8947929 1.9522120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.33333 478 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523268 -3.5495541 -3.5471226 -3.5443967 -3.5420650 -3.5414441 -2.9730161 -2.9728922 -2.1771570 -2.1771117 -2.1767943 -2.1767674 -2.1759520 -2.1759321 -2.1758334 -2.1757918 -2.1747228 -2.1746912 -0.4190698 -0.3880427 0.0397061 0.0567449 0.1190162 0.1443005 0.1583030 0.2029597 0.2176981 0.2412094 0.2724638 0.2781963 0.3043491 0.3130881 0.3804199 0.4094296 0.4455147 0.4842958 0.6608744 0.7275172 0.8042802 0.8620661 0.9013028 0.9306819 0.9744024 1.0404994 1.0844594 1.1838022 1.1989390 1.2466580 1.2820979 1.2984627 1.3594892 1.4378353 1.5417355 1.6179825 1.6423299 1.6860117 1.7413346 1.7914942 1.7981662 1.8230605 1.8431148 1.8977353 1.9678290 1.9927591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1589.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.40000 479 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523269 -3.5495542 -3.5471217 -3.5443974 -3.5420657 -3.5414440 -2.9730159 -2.9728925 -2.1771549 -2.1771144 -2.1768024 -2.1767729 -2.1759604 -2.1759300 -2.1758558 -2.1758016 -2.1747170 -2.1747050 -0.4177719 -0.3895346 0.0385668 0.0557614 0.1229853 0.1438372 0.1570636 0.2033615 0.2176290 0.2411842 0.2726959 0.2777154 0.3043269 0.3128116 0.3798120 0.4104885 0.4460348 0.4964393 0.6418467 0.7261881 0.7969489 0.8665822 0.9081663 0.9315846 0.9749056 1.0285806 1.0956945 1.1748190 1.2001297 1.2528108 1.2903960 1.3016634 1.3427330 1.4622465 1.5526712 1.6185086 1.6430249 1.6782538 1.7353203 1.7742899 1.8047687 1.8218214 1.8458035 1.9351808 1.9658480 1.9838630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 596.758 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.36000 0.46667 480 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5523274 -3.5495540 -3.5471221 -3.5443974 -3.5420655 -3.5414437 -2.9730157 -2.9728926 -2.1771599 -2.1771192 -2.1768047 -2.1767800 -2.1759683 -2.1759140 -2.1758463 -2.1758033 -2.1747124 -2.1747016 -0.4170002 -0.3904124 0.0379967 0.0552216 0.1253152 0.1433133 0.1564577 0.2035497 0.2175723 0.2412328 0.2728511 0.2773672 0.3043160 0.3126829 0.3795789 0.4111755 0.4463003 0.5041124 0.6302679 0.7258505 0.7942429 0.8598414 0.9262554 0.9342282 0.9755995 1.0050254 1.1249503 1.1549438 1.2013527 1.2385754 1.2916343 1.3292599 1.3380435 1.4597953 1.5656408 1.6346196 1.6416969 1.6674167 1.7303576 1.7393525 1.8093419 1.8206170 1.8807323 1.9266332 1.9718782 1.9881106 1.9927967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 681.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.979 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.00000 481 MATRIX SIZE 608 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5520855 -3.5500708 -3.5466212 -3.5446436 -3.5419791 -3.5415270 -2.9729970 -2.9729051 -2.1771895 -2.1771194 -2.1768219 -2.1768079 -2.1759804 -2.1759623 -2.1758007 -2.1757975 -2.1747264 -2.1746976 -0.4149187 -0.3837925 0.0421611 0.0501184 0.1120625 0.1473019 0.1682611 0.1939993 0.2233988 0.2378098 0.2710749 0.2757551 0.3009232 0.3124955 0.3878410 0.3967624 0.4231856 0.4454696 0.7340099 0.7512441 0.7928770 0.8436170 0.9238725 0.9419101 0.9928038 1.0223658 1.0791984 1.0814217 1.2233492 1.2289219 1.3127176 1.3769574 1.3973741 1.4716059 1.5283459 1.5576668 1.6017362 1.6646886 1.6892208 1.7557688 1.7632926 1.7743006 1.8961917 1.9287620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.739 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.06667 482 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520852 -3.5500703 -3.5466211 -3.5446432 -3.5419794 -3.5415274 -2.9729969 -2.9729052 -2.1771670 -2.1771177 -2.1768096 -2.1768055 -2.1759744 -2.1759617 -2.1758058 -2.1757844 -2.1747085 -2.1746982 -0.4147187 -0.3840040 0.0415395 0.0498971 0.1129456 0.1472556 0.1680549 0.1942640 0.2233981 0.2377046 0.2709208 0.2757690 0.3009209 0.3123392 0.3860667 0.3982808 0.4258247 0.4460624 0.7240653 0.7586752 0.7859469 0.8557320 0.9134230 0.9397490 0.9827946 1.0380484 1.0571801 1.1110646 1.2229899 1.2310841 1.3141321 1.3699766 1.3907673 1.4568160 1.5473640 1.5687576 1.5805268 1.6834348 1.7009264 1.7526976 1.7603646 1.7820811 1.8831183 1.9242469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.13333 483 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520848 -3.5500703 -3.5466206 -3.5446426 -3.5419776 -3.5415262 -2.9729967 -2.9729053 -2.1771632 -2.1771080 -2.1768095 -2.1767916 -2.1759656 -2.1759466 -2.1757990 -2.1757881 -2.1746998 -2.1746895 -0.4141379 -0.3846178 0.0399054 0.0492250 0.1153763 0.1471025 0.1674951 0.1949986 0.2233931 0.2374200 0.2705792 0.2757120 0.3009055 0.3119233 0.3833690 0.4005133 0.4330057 0.4480136 0.7099200 0.7491336 0.7940517 0.8772497 0.8884380 0.9392151 0.9736949 1.0143885 1.0966461 1.1311064 1.2223340 1.2364618 1.3192870 1.3559061 1.3689998 1.4414073 1.5479585 1.5698507 1.6105369 1.6892418 1.7328833 1.7495388 1.7700334 1.7946132 1.8563917 1.9112597 1.9994896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 820.167 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.163 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.40000 0.20000 484 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520849 -3.5500707 -3.5466204 -3.5446437 -3.5419780 -3.5415271 -2.9729965 -2.9729055 -2.1771619 -2.1771191 -2.1768065 -2.1767935 -2.1759749 -2.1759456 -2.1758107 -2.1758053 -2.1747133 -2.1746898 -0.4132350 -0.3855699 0.0377618 0.0481542 0.1188095 0.1467937 0.1667288 0.1960282 0.2233752 0.2370490 0.2702102 0.2753770 0.3008724 0.3113441 0.3815962 0.4023115 0.4418719 0.4526046 0.6952530 0.7297063 0.8123731 0.8648599 0.8935517 0.9403703 0.9654927 0.9995648 1.1336203 1.1449386 1.2230338 1.2392894 1.3229008 1.3390668 1.3558985 1.4262956 1.5393309 1.5861056 1.6530097 1.6950979 1.7127878 1.7681339 1.8012631 1.8119594 1.8411403 1.8893788 1.9593135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.26667 485 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520840 -3.5500707 -3.5466199 -3.5446437 -3.5419787 -3.5415277 -2.9729962 -2.9729058 -2.1771500 -2.1771115 -2.1768011 -2.1767868 -2.1759747 -2.1759494 -2.1758196 -2.1758109 -2.1747243 -2.1746998 -0.4121134 -0.3867483 0.0355998 0.0468535 0.1226098 0.1462887 0.1659473 0.1971402 0.2233574 0.2367058 0.2699534 0.2747132 0.3008337 0.3107810 0.3808591 0.4039220 0.4477558 0.4627150 0.6775025 0.7151260 0.8168167 0.8616498 0.8930964 0.9398874 0.9671396 1.0018251 1.1194700 1.1847566 1.2317947 1.2359044 1.3037554 1.3239913 1.3831880 1.4080500 1.5457662 1.6064739 1.6671220 1.6815056 1.7185073 1.7693080 1.8076720 1.8359270 1.8587649 1.8687179 1.9383044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.030 194.569 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.33333 486 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520838 -3.5500705 -3.5466199 -3.5446435 -3.5419781 -3.5415272 -2.9729959 -2.9729060 -2.1771492 -2.1771224 -2.1768056 -2.1767781 -2.1759541 -2.1759369 -2.1758274 -2.1757901 -2.1747259 -2.1746882 -0.4109320 -0.3879840 0.0337703 0.0455619 0.1261918 0.1455831 0.1653126 0.1981235 0.2233314 0.2364844 0.2698371 0.2738386 0.3007985 0.3103454 0.3807567 0.4054550 0.4512045 0.4759300 0.6571120 0.7075297 0.8057403 0.8639975 0.8979096 0.9394174 0.9715588 1.0199636 1.0952121 1.1914518 1.2264995 1.2684912 1.2784089 1.3245810 1.3880480 1.4228198 1.5604765 1.6221830 1.6425722 1.6819124 1.7266231 1.7563431 1.8060866 1.8262900 1.8593740 1.9012813 1.9599623 1.9900785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.40000 487 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520839 -3.5500708 -3.5466202 -3.5446439 -3.5419793 -3.5415277 -2.9729957 -2.9729062 -2.1771512 -2.1771178 -2.1768030 -2.1767817 -2.1759643 -2.1759495 -2.1758405 -2.1758055 -2.1747270 -2.1747174 -0.4099113 -0.3890481 0.0324755 0.0445269 0.1290457 0.1447971 0.1649013 0.1988319 0.2232948 0.2363905 0.2698321 0.2729795 0.3007715 0.3100624 0.3808813 0.4067314 0.4536196 0.4883339 0.6386803 0.7043086 0.7962443 0.8509219 0.9230844 0.9401312 0.9736282 1.0342760 1.0802031 1.1705668 1.2255719 1.2550226 1.3171260 1.3307210 1.3718557 1.4555355 1.5695009 1.6157294 1.6476023 1.6784952 1.7200442 1.7404837 1.7789028 1.8082475 1.8922357 1.9453021 1.9768192 1.9858440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1109.905 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.40000 0.46667 488 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5520844 -3.5500705 -3.5466205 -3.5446438 -3.5419782 -3.5415279 -2.9729956 -2.9729063 -2.1771514 -2.1771233 -2.1768159 -2.1767815 -2.1759766 -2.1759415 -2.1758428 -2.1758003 -2.1747083 -2.1746990 -0.4093052 -0.3896777 0.0318116 0.0439518 0.1306826 0.1442280 0.1647150 0.1991981 0.2232678 0.2363775 0.2698795 0.2724333 0.3007555 0.3099361 0.3809918 0.4074709 0.4549467 0.4962809 0.6273588 0.7032402 0.7916941 0.8416079 0.9375516 0.9488759 0.9779224 1.0174979 1.1030453 1.1378951 1.2285659 1.2439010 1.3350942 1.3516879 1.3624155 1.4661769 1.5706996 1.6305284 1.6447980 1.6698320 1.7044254 1.7391902 1.7700512 1.7847638 1.9368774 1.9560451 1.9821801 1.9964905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.488 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.00000 489 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5517811 -3.5505585 -3.5461455 -3.5449457 -3.5418890 -3.5416147 -2.9729766 -2.9729209 -2.1771467 -2.1771127 -2.1768207 -2.1767954 -2.1759686 -2.1759685 -2.1757969 -2.1757961 -2.1747155 -2.1746945 -0.4062491 -0.3870986 0.0379062 0.0418786 0.1245125 0.1476611 0.1720076 0.1875289 0.2280325 0.2344999 0.2706816 0.2739480 0.2994588 0.3088103 0.3833538 0.3882562 0.4262674 0.4403766 0.7461797 0.7502976 0.7826051 0.8200043 0.9372172 0.9482117 1.0068323 1.0270651 1.0636079 1.0657317 1.2279386 1.2346013 1.3669895 1.4013146 1.4034423 1.4885348 1.5400771 1.5637285 1.5938686 1.6046117 1.6491188 1.7141434 1.8049701 1.8143174 1.9350344 1.9470237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 686.652 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.113 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.06667 490 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517816 -3.5505589 -3.5461448 -3.5449458 -3.5418892 -3.5416152 -2.9729766 -2.9729210 -2.1771597 -2.1771116 -2.1768146 -2.1768023 -2.1759673 -2.1759620 -2.1757966 -2.1757928 -2.1747094 -2.1747023 -0.4061127 -0.3872147 0.0373372 0.0416235 0.1250729 0.1475528 0.1720035 0.1878298 0.2280118 0.2344339 0.2704738 0.2738141 0.2994460 0.3086464 0.3824728 0.3898955 0.4282155 0.4412830 0.7301537 0.7539035 0.7847773 0.8328567 0.9299528 0.9460154 0.9865379 1.0224327 1.0639171 1.1033476 1.2286147 1.2340102 1.3665220 1.3907537 1.3940195 1.4843930 1.5457657 1.5747767 1.5807997 1.6072945 1.6778558 1.7124820 1.8018009 1.8208808 1.9183728 1.9404533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.13333 491 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517814 -3.5505597 -3.5461445 -3.5449464 -3.5418878 -3.5416140 -2.9729765 -2.9729210 -2.1771611 -2.1771133 -2.1768149 -2.1768021 -2.1759627 -2.1759573 -2.1758004 -2.1757909 -2.1746944 -2.1746848 -0.4057162 -0.3875520 0.0358313 0.0408489 0.1266240 0.1472338 0.1720134 0.1886739 0.2279510 0.2342637 0.2699485 0.2733992 0.2994103 0.3082138 0.3816290 0.3927563 0.4339154 0.4440258 0.7123421 0.7366996 0.8032424 0.8551588 0.9070313 0.9450305 0.9718424 0.9916889 1.1098994 1.1351935 1.2307707 1.2344450 1.3574230 1.3639494 1.3822996 1.4796948 1.5501418 1.5622354 1.6019281 1.6265215 1.7079462 1.7294116 1.7964124 1.8324997 1.8876846 1.9225724 1.9956969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.799 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.20000 492 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517808 -3.5505596 -3.5461447 -3.5449465 -3.5418889 -3.5416151 -2.9729763 -2.9729212 -2.1771447 -2.1771147 -2.1768151 -2.1768056 -2.1759788 -2.1759637 -2.1758110 -2.1758051 -2.1747094 -2.1746969 -0.4051022 -0.3880793 0.0338098 0.0396219 0.1287986 0.1467191 0.1720832 0.1898843 0.2278737 0.2340267 0.2692765 0.2726362 0.2993595 0.3076667 0.3816735 0.3954490 0.4423694 0.4489097 0.6951722 0.7166094 0.8220496 0.8709112 0.8863330 0.9466986 0.9564463 0.9795715 1.1479688 1.1559009 1.2322601 1.2428642 1.3294365 1.3425590 1.3846490 1.4710131 1.5482757 1.5769566 1.6088520 1.6508435 1.7111681 1.7759260 1.7931116 1.8322145 1.8773155 1.8992969 1.9694943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.245 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.26667 493 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517810 -3.5505591 -3.5461444 -3.5449466 -3.5418888 -3.5416149 -2.9729761 -2.9729213 -2.1771418 -2.1771253 -2.1768091 -2.1768002 -2.1759682 -2.1759406 -2.1758114 -2.1758043 -2.1747133 -2.1746967 -0.4043430 -0.3887381 0.0317033 0.0381467 0.1311658 0.1460527 0.1722475 0.1912356 0.2277944 0.2337906 0.2686439 0.2716174 0.2993056 0.3071702 0.3823495 0.3977511 0.4503173 0.4577520 0.6771036 0.7004105 0.8240519 0.8651770 0.8912422 0.9484482 0.9570698 0.9795432 1.1379030 1.1843172 1.2455136 1.2466050 1.3022593 1.3416439 1.3958362 1.4576253 1.5583075 1.5962777 1.6163152 1.6490600 1.7094302 1.7743728 1.8088376 1.8475933 1.8713365 1.9040210 1.9492454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 611 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 allocate YL 0.3 MB dimensions 15 611 2 allocate phsc 0.0 MB dimensions 611 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2534.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1629.280 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 661.157 Mflops Seclr4(Backtransform (CPU)) : 0.020 298.657 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.33333 494 MATRIX SIZE 611 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517815 -3.5505592 -3.5461452 -3.5449466 -3.5418885 -3.5416161 -2.9729760 -2.9729215 -2.1771489 -2.1771330 -2.1768176 -2.1768071 -2.1759811 -2.1759656 -2.1758353 -2.1758218 -2.1747307 -2.1747108 -0.4035488 -0.3894374 0.0298564 0.0366970 0.1333396 0.1453152 0.1724843 0.1924828 0.2277216 0.2335999 0.2681428 0.2705110 0.2992496 0.3068018 0.3832006 0.3996398 0.4562767 0.4697659 0.6582836 0.6897539 0.8115866 0.8498465 0.9143800 0.9472555 0.9676386 0.9943299 1.1132206 1.1773137 1.2402526 1.2630821 1.3030591 1.3585829 1.4146474 1.4453561 1.5729375 1.6128174 1.6225003 1.6390167 1.6909589 1.7396561 1.8202809 1.8511910 1.8832443 1.9344418 1.9576507 1.9846395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 648.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.40000 495 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517803 -3.5505591 -3.5461449 -3.5449464 -3.5418887 -3.5416154 -2.9729758 -2.9729215 -2.1771412 -2.1771251 -2.1768112 -2.1767770 -2.1759689 -2.1759517 -2.1758419 -2.1758030 -2.1747246 -2.1747100 -0.4028658 -0.3900460 0.0285132 0.0355469 0.1350244 0.1446404 0.1727249 0.1934329 0.2276705 0.2334912 0.2678427 0.2695554 0.2992118 0.3065779 0.3839051 0.4010320 0.4608918 0.4811001 0.6419225 0.6835157 0.8003220 0.8344579 0.9414160 0.9478869 0.9729051 1.0208511 1.0852726 1.1490817 1.2377174 1.2537796 1.3435153 1.3754045 1.4188705 1.4551088 1.5759417 1.6152064 1.6240805 1.6485561 1.6757280 1.7019953 1.8013837 1.8322123 1.9271936 1.9464634 1.9854094 1.9974130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2497.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.44000 0.46667 496 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5517803 -3.5505596 -3.5461448 -3.5449469 -3.5418890 -3.5416150 -2.9729758 -2.9729216 -2.1771421 -2.1771240 -2.1768116 -2.1767817 -2.1759645 -2.1759567 -2.1758290 -2.1758055 -2.1747036 -2.1747013 -0.4024622 -0.3904092 0.0278105 0.0349116 0.1359652 0.1442068 0.1728785 0.1939391 0.2276373 0.2334425 0.2677306 0.2689702 0.2991916 0.3064688 0.3842892 0.4017698 0.4635109 0.4882436 0.6320797 0.6806355 0.7944508 0.8254193 0.9465789 0.9581154 0.9879913 1.0273475 1.0825379 1.1140851 1.2396305 1.2451846 1.3783995 1.3879982 1.4065138 1.4725141 1.5659368 1.6232221 1.6265364 1.6432647 1.6744397 1.6843719 1.7826834 1.8156074 1.9425447 1.9702962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.863 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.00000 497 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5514214 -3.5510126 -3.5457025 -3.5453010 -3.5417970 -3.5417051 -2.9729569 -2.9729383 -2.1771382 -2.1771311 -2.1768060 -2.1767971 -2.1759611 -2.1759594 -2.1757991 -2.1757735 -2.1746985 -2.1746975 -0.3985039 -0.3920372 0.0360265 0.0372152 0.1355926 0.1437269 0.1762874 0.1814298 0.2309520 0.2326527 0.2711752 0.2723443 0.3007202 0.3043465 0.3817314 0.3832237 0.4304536 0.4352655 0.7519603 0.7531420 0.7836771 0.7987987 0.9463556 0.9501172 1.0230112 1.0328868 1.0474496 1.0510137 1.2310115 1.2347407 1.3985771 1.4057650 1.4437978 1.5061007 1.5408989 1.5458772 1.5734332 1.5836460 1.6414229 1.6646531 1.8414076 1.8442639 1.9546508 1.9614257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.488 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.06667 498 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514220 -3.5510118 -3.5457024 -3.5453010 -3.5417978 -3.5417056 -2.9729569 -2.9729383 -2.1771375 -2.1771184 -2.1768063 -2.1768005 -2.1759650 -2.1759588 -2.1757957 -2.1757948 -2.1747075 -2.1746990 -0.3984426 -0.3920608 0.0355557 0.0368634 0.1358458 0.1437246 0.1764526 0.1817018 0.2309186 0.2326050 0.2709351 0.2721261 0.3006793 0.3042341 0.3818368 0.3842627 0.4320079 0.4364984 0.7371799 0.7454488 0.7952725 0.8121982 0.9429596 0.9482100 0.9924930 1.0047968 1.0766947 1.0907420 1.2306875 1.2340794 1.3878847 1.3926396 1.4446786 1.5094594 1.5355229 1.5477529 1.5749395 1.5868864 1.6627727 1.6706757 1.8376156 1.8477402 1.9391202 1.9518408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 685.714 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.13333 499 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514208 -3.5510122 -3.5457020 -3.5453010 -3.5417962 -3.5417045 -2.9729569 -2.9729383 -2.1771373 -2.1771108 -2.1768064 -2.1767975 -2.1759590 -2.1759541 -2.1757988 -2.1757946 -2.1746889 -2.1746807 -0.3982640 -0.3921296 0.0342766 0.0358546 0.1365314 0.1437068 0.1769341 0.1824789 0.2308252 0.2324887 0.2703034 0.2715195 0.3005637 0.3039568 0.3826828 0.3864641 0.4366305 0.4401744 0.7176978 0.7259260 0.8171626 0.8347268 0.9268344 0.9424723 0.9704491 0.9758764 1.1223198 1.1316951 1.2309993 1.2329992 1.3604297 1.3640572 1.4470563 1.5160080 1.5330982 1.5534154 1.5654690 1.6006167 1.6934798 1.7068180 1.8283433 1.8467194 1.9158896 1.9327930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.20000 500 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514218 -3.5510122 -3.5457032 -3.5453009 -3.5417973 -3.5417055 -2.9729568 -2.9729383 -2.1771335 -2.1771290 -2.1768205 -2.1768093 -2.1759773 -2.1759638 -2.1758059 -2.1758022 -2.1747095 -2.1746993 -0.3979907 -0.3922420 0.0324879 0.0343544 0.1374586 0.1436292 0.1776750 0.1836218 0.2306933 0.2323125 0.2694097 0.2705778 0.3004172 0.3036077 0.3842025 0.3889677 0.4439354 0.4462098 0.6988492 0.7061195 0.8354065 0.8519911 0.9082863 0.9312176 0.9597972 0.9681380 1.1580044 1.1610813 1.2352401 1.2384816 1.3291021 1.3352311 1.4513129 1.5192374 1.5336001 1.5594562 1.5720493 1.6010178 1.7274315 1.7513422 1.8125897 1.8302847 1.9120492 1.9209912 1.9992164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 637.605 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.26667 501 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514219 -3.5510122 -3.5457028 -3.5453012 -3.5417975 -3.5417058 -2.9729567 -2.9729384 -2.1771360 -2.1771311 -2.1768176 -2.1768111 -2.1759768 -2.1759719 -2.1758190 -2.1758169 -2.1747105 -2.1747090 -0.3976585 -0.3923889 0.0305431 0.0326365 0.1384176 0.1434829 0.1785746 0.1849373 0.2305528 0.2321325 0.2684668 0.2694782 0.3002780 0.3032914 0.3859366 0.3913088 0.4525199 0.4547716 0.6809212 0.6888200 0.8353054 0.8497828 0.9122165 0.9356807 0.9581055 0.9668493 1.1564218 1.1732291 1.2497432 1.2510076 1.3099298 1.3262008 1.4578761 1.5147029 1.5343910 1.5690070 1.5896751 1.5989850 1.7295086 1.7541714 1.8216335 1.8382820 1.9084432 1.9295891 1.9759864 1.9907880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1746.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 756.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 595.360 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.33333 502 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514218 -3.5510123 -3.5457028 -3.5453012 -3.5417976 -3.5417062 -2.9729567 -2.9729384 -2.1771390 -2.1771337 -2.1768206 -2.1768097 -2.1759834 -2.1759761 -2.1758232 -2.1758178 -2.1747261 -2.1747235 -0.3973169 -0.3925528 0.0287738 0.0310087 0.1392496 0.1432818 0.1794771 0.1861931 0.2304298 0.2319745 0.2676258 0.2684111 0.3001641 0.3030605 0.3874867 0.3932293 0.4607829 0.4650515 0.6644085 0.6751150 0.8213472 0.8344267 0.9354290 0.9504287 0.9639931 0.9721712 1.1340921 1.1562239 1.2485009 1.2559172 1.3279281 1.3507946 1.4667823 1.5044886 1.5387498 1.5679549 1.6062472 1.6149271 1.6953180 1.7158403 1.8464330 1.8615710 1.9071453 1.9361709 1.9696280 1.9845761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 14.1 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 614 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 614 2 allocate phsc 0.0 MB dimensions 614 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3857.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1780.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 685.853 Mflops Seclr4(Backtransform (CPU)) : 0.030 197.923 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.40000 503 MATRIX SIZE 614 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514217 -3.5510124 -3.5457035 -3.5453019 -3.5417977 -3.5417061 -2.9729566 -2.9729384 -2.1771484 -2.1771382 -2.1768277 -2.1768136 -2.1759925 -2.1759750 -2.1758464 -2.1758234 -2.1747302 -2.1747205 -0.3970288 -0.3927024 0.0274451 0.0297486 0.1398581 0.1430741 0.1802071 0.1871704 0.2303398 0.2318641 0.2670150 0.2675566 0.3000848 0.3029136 0.3886082 0.3945838 0.4677699 0.4744014 0.6511194 0.6653645 0.8084232 0.8199890 0.9531523 0.9544113 0.9792402 0.9986249 1.1030911 1.1252903 1.2440948 1.2494260 1.3674853 1.3855080 1.4746554 1.4972091 1.5411917 1.5606541 1.6235598 1.6324769 1.6615815 1.6766250 1.8330328 1.8478398 1.9375669 1.9390860 1.9946534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 14.0 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 610 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 610 2 allocate phsc 0.0 MB dimensions 610 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1621.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 672.536 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.377 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.48000 0.46667 504 MATRIX SIZE 610 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5514207 -3.5510121 -3.5457035 -3.5453024 -3.5417975 -3.5417056 -2.9729566 -2.9729384 -2.1771446 -2.1771337 -2.1768136 -2.1768010 -2.1759733 -2.1759601 -2.1758127 -2.1758069 -2.1747116 -2.1747063 -0.3968605 -0.3927943 0.0267375 0.0290641 0.1401879 0.1429383 0.1806193 0.1877046 0.2302954 0.2318108 0.2667087 0.2670727 0.3000494 0.3028446 0.3891925 0.3952842 0.4718828 0.4801102 0.6434905 0.6601802 0.8013939 0.8118711 0.9536066 0.9580963 1.0066009 1.0241219 1.0780180 1.0922327 1.2426942 1.2445747 1.3991044 1.4092833 1.4716561 1.5027530 1.5344545 1.5626823 1.6211554 1.6262732 1.6553471 1.6655993 1.8130078 1.8299227 1.9426220 1.9598549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.00000 505 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5527576 -3.5484842 -3.5481617 -3.5439528 -3.5422391 -3.5412777 -2.9730605 -2.9728652 -2.1771878 -2.1771183 -2.1767591 -2.1767369 -2.1759401 -2.1759245 -2.1758260 -2.1757749 -2.1747385 -2.1746854 -0.4434594 -0.3816862 0.0537987 0.0844022 0.0993094 0.1266378 0.1585430 0.2033925 0.2112418 0.2601706 0.2737948 0.2795152 0.3154157 0.3161031 0.4084919 0.4281189 0.4463659 0.4476337 0.7054311 0.7678412 0.8413043 0.8856101 0.9015867 0.9381276 0.9779944 1.0107107 1.0250950 1.0695071 1.1777736 1.2550039 1.2823163 1.2977561 1.3815069 1.4226734 1.4716220 1.5811882 1.6024845 1.6178453 1.6702956 1.7407109 1.7675708 1.7983884 1.8968721 1.9202679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.06667 506 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527586 -3.5484842 -3.5481617 -3.5439525 -3.5422386 -3.5412771 -2.9730604 -2.9728653 -2.1771816 -2.1771197 -2.1767623 -2.1767433 -2.1759631 -2.1759199 -2.1758249 -2.1757767 -2.1747288 -2.1746966 -0.4431291 -0.3821788 0.0539262 0.0842493 0.0998736 0.1270984 0.1580135 0.2033152 0.2115083 0.2598399 0.2738850 0.2802652 0.3154135 0.3161131 0.4071346 0.4278211 0.4365018 0.4586219 0.7100859 0.7651095 0.8290976 0.8755796 0.9136593 0.9404262 0.9824104 1.0107359 1.0348122 1.0695155 1.1694012 1.2315131 1.2945236 1.3084160 1.3854718 1.4142080 1.4870337 1.5723933 1.5991316 1.6160855 1.6852655 1.7210508 1.7809621 1.8022679 1.8851949 1.9428661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1773.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 644.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 276.217 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.13333 507 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527584 -3.5484841 -3.5481608 -3.5439525 -3.5422366 -3.5412771 -2.9730600 -2.9728656 -2.1771774 -2.1771086 -2.1767772 -2.1767447 -2.1759472 -2.1759147 -2.1758186 -2.1757792 -2.1747002 -2.1746852 -0.4421675 -0.3835980 0.0542782 0.0838371 0.1015311 0.1284211 0.1564481 0.2031538 0.2121237 0.2591427 0.2741251 0.2822340 0.3154053 0.3161201 0.4032392 0.4271880 0.4275395 0.4709070 0.7235924 0.7538498 0.8118874 0.8565954 0.9232653 0.9534321 0.9882060 1.0105796 1.0636930 1.0694580 1.1528388 1.1918655 1.3036951 1.3312171 1.3973127 1.3994909 1.5199133 1.5458688 1.5961626 1.6203583 1.7028849 1.7200295 1.7456645 1.8521801 1.8762621 1.9673126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1764.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 688.484 Mflops Seclr4(Backtransform (CPU)) : 0.030 183.528 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.20000 508 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527582 -3.5484840 -3.5481606 -3.5439524 -3.5422369 -3.5412782 -2.9730595 -2.9728661 -2.1771753 -2.1771079 -2.1767722 -2.1767453 -2.1759410 -2.1759231 -2.1758080 -2.1757765 -2.1747283 -2.1746762 -0.4406664 -0.3857698 0.0547586 0.0832583 0.1041836 0.1304224 0.1539230 0.2030341 0.2126808 0.2586369 0.2744772 0.2847802 0.3153926 0.3161296 0.3975219 0.4203701 0.4266087 0.4833277 0.7321387 0.7447949 0.8036542 0.8370196 0.9243529 0.9666865 0.9955736 1.0093472 1.0690578 1.1044356 1.1411678 1.1490591 1.3053630 1.3520165 1.3837073 1.4151786 1.5152902 1.5596171 1.5943481 1.6375630 1.6854631 1.7089366 1.7647983 1.8641529 1.9024860 1.9748677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.26667 509 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527583 -3.5484844 -3.5481612 -3.5439523 -3.5422373 -3.5412785 -2.9730589 -2.9728667 -2.1771724 -2.1771088 -2.1767796 -2.1767587 -2.1759363 -2.1759343 -2.1758195 -2.1757851 -2.1747308 -2.1746774 -0.4387931 -0.3884074 0.0552562 0.0826350 0.1076484 0.1328088 0.1505934 0.2030263 0.2128304 0.2586791 0.2749074 0.2873620 0.3153758 0.3161412 0.3911502 0.4151777 0.4262172 0.4951491 0.7069356 0.7722864 0.7979490 0.8238474 0.9228388 0.9693402 1.0045464 1.0048706 1.0675740 1.1093584 1.1351304 1.1581520 1.3039728 1.3584557 1.3673153 1.4321426 1.4981837 1.5906480 1.6020799 1.6577979 1.6667908 1.6902017 1.8133761 1.8433313 1.9238971 1.9800991 1.9952029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.33333 510 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527582 -3.5484839 -3.5481614 -3.5439516 -3.5422373 -3.5412794 -2.9730584 -2.9728672 -2.1771649 -2.1771094 -2.1767822 -2.1767500 -2.1759449 -2.1759146 -2.1758428 -2.1757697 -2.1747277 -2.1747019 -0.4368108 -0.3911148 0.0556793 0.0820802 0.1116100 0.1351879 0.1467482 0.2031586 0.2124831 0.2592637 0.2753433 0.2895453 0.3153600 0.3161645 0.3853026 0.4119394 0.4259824 0.5054436 0.6844581 0.7873128 0.8046781 0.8218822 0.9198388 0.9673210 0.9903172 1.0086589 1.0623761 1.0828404 1.1532292 1.2045233 1.3030067 1.3421062 1.3513994 1.4460798 1.4959569 1.5799819 1.6418890 1.6458960 1.6813512 1.7041997 1.8177133 1.8493348 1.9068861 1.9446458 1.9911326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1550.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.40000 511 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527597 -3.5484854 -3.5481621 -3.5439505 -3.5422375 -3.5412796 -2.9730579 -2.9728676 -2.1771928 -2.1771415 -2.1767687 -2.1767477 -2.1759426 -2.1759041 -2.1758472 -2.1757821 -2.1747305 -2.1746983 -0.4350918 -0.3933975 0.0559767 0.0816695 0.1154960 0.1371178 0.1429486 0.2033725 0.2118518 0.2600400 0.2757055 0.2910761 0.3153352 0.3161730 0.3808986 0.4103021 0.4258593 0.5131483 0.6679455 0.7767292 0.8249477 0.8404987 0.9161221 0.9620313 0.9647807 1.0080164 1.0540700 1.0747892 1.1813899 1.2445577 1.3041255 1.3152657 1.3375266 1.4517331 1.4964004 1.5637441 1.6438234 1.6819895 1.6909357 1.7444096 1.7994295 1.8335155 1.8683870 1.9318749 1.9799460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.24000 0.46667 512 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527600 -3.5484853 -3.5481630 -3.5439506 -3.5422375 -3.5412798 -2.9730577 -2.9728678 -2.1771974 -2.1771413 -2.1767732 -2.1767596 -2.1759364 -2.1759183 -2.1758494 -2.1757917 -2.1747188 -2.1746993 -0.4340696 -0.3947266 0.0561257 0.0814561 0.1181913 0.1382057 0.1402940 0.2035465 0.2113631 0.2605779 0.2759064 0.2918425 0.3153285 0.3161784 0.3785391 0.4097162 0.4258059 0.5172932 0.6592419 0.7706657 0.8276640 0.8764096 0.9133847 0.9273199 0.9632758 1.0067850 1.0503565 1.0729528 1.2148222 1.2469049 1.3067209 1.3093141 1.3281237 1.4391451 1.5093922 1.5473967 1.6449105 1.6933687 1.7358079 1.7767723 1.7914663 1.7990756 1.8276660 1.9007635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.00000 513 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527860 -3.5490444 -3.5476169 -3.5439387 -3.5421768 -3.5413367 -2.9730436 -2.9728729 -2.1771722 -2.1770909 -2.1767545 -2.1767515 -2.1759710 -2.1759392 -2.1758244 -2.1757943 -2.1747208 -2.1746835 -0.4351925 -0.3798137 0.0542649 0.0848140 0.0874327 0.1333249 0.1612602 0.2075404 0.2083023 0.2517758 0.2680220 0.2781423 0.3116119 0.3163343 0.4083518 0.4135114 0.4364234 0.4401226 0.6984596 0.7558187 0.8223708 0.8905495 0.9060297 0.9418658 0.9890793 1.0260396 1.0500451 1.0951570 1.1755902 1.2600386 1.2911077 1.2926797 1.3961908 1.4331277 1.5004011 1.5846279 1.5851410 1.6398386 1.6803012 1.7345337 1.7401031 1.8282157 1.9150396 1.9199755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 678.880 Mflops Seclr4(Backtransform (CPU)) : 0.020 277.143 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.06667 514 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527856 -3.5490444 -3.5476168 -3.5439385 -3.5421765 -3.5413351 -2.9730435 -2.9728730 -2.1771672 -2.1770904 -2.1767789 -2.1767477 -2.1759564 -2.1759361 -2.1758251 -2.1757783 -2.1747006 -2.1746879 -0.4348855 -0.3802461 0.0540924 0.0843419 0.0885269 0.1337470 0.1606186 0.2070179 0.2090244 0.2515531 0.2681332 0.2786513 0.3116118 0.3163376 0.4042572 0.4153153 0.4313350 0.4476414 0.7024710 0.7545452 0.8116030 0.8860893 0.9070110 0.9460753 0.9945178 1.0352952 1.0498052 1.0946492 1.1673788 1.2370630 1.3034125 1.3062775 1.3973114 1.4260882 1.5133216 1.5642057 1.5939874 1.6374031 1.6930432 1.7204033 1.7710223 1.8141963 1.8911009 1.9529741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1628.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 550.585 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.13333 515 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527861 -3.5490440 -3.5476166 -3.5439391 -3.5421744 -3.5413356 -2.9730432 -2.9728733 -2.1771626 -2.1770909 -2.1767875 -2.1767479 -2.1759591 -2.1759292 -2.1758075 -2.1757825 -2.1746892 -2.1746872 -0.4339927 -0.3814928 0.0536168 0.0836880 0.0909762 0.1349541 0.1587378 0.2064967 0.2100351 0.2510712 0.2684272 0.2799984 0.3116083 0.3163344 0.3971355 0.4158499 0.4278119 0.4584226 0.7134405 0.7477506 0.7952569 0.8609465 0.9286444 0.9482253 0.9984574 1.0484915 1.0650806 1.0936637 1.1526762 1.1985943 1.3158427 1.3342692 1.3987802 1.4118337 1.5351523 1.5443460 1.5962174 1.6444202 1.7111806 1.7188329 1.7798150 1.8191538 1.8806850 1.9803580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.030 185.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.20000 516 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527865 -3.5490446 -3.5476162 -3.5439393 -3.5421749 -3.5413369 -2.9730428 -2.9728737 -2.1771656 -2.1770991 -2.1767876 -2.1767523 -2.1759566 -2.1759402 -2.1758108 -2.1757871 -2.1747237 -2.1746827 -0.4325992 -0.3834064 0.0529610 0.0831966 0.0942596 0.1367684 0.1557646 0.2062308 0.2108034 0.2507053 0.2688874 0.2817145 0.3115977 0.3163205 0.3895163 0.4143181 0.4269652 0.4703017 0.7188779 0.7410230 0.7898828 0.8363367 0.9463754 0.9491606 0.9999898 1.0440407 1.0864463 1.1083084 1.1462505 1.1607581 1.3192890 1.3598715 1.3941904 1.4027158 1.5135973 1.5829092 1.5983344 1.6627051 1.7019130 1.7220145 1.7710930 1.8709036 1.8745090 1.9912631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 685.714 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.26667 517 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527864 -3.5490455 -3.5476155 -3.5439394 -3.5421758 -3.5413368 -2.9730423 -2.9728742 -2.1771677 -2.1770948 -2.1767871 -2.1767540 -2.1759559 -2.1759453 -2.1758119 -2.1757894 -2.1747239 -2.1746827 -0.4308602 -0.3857390 0.0522598 0.0828537 0.0981346 0.1388955 0.1519767 0.2062234 0.2110522 0.2507715 0.2694653 0.2833729 0.3115884 0.3162950 0.3824129 0.4126667 0.4271585 0.4825230 0.6969149 0.7589939 0.7944421 0.8168526 0.9405162 0.9597798 1.0051155 1.0321823 1.0881275 1.1221369 1.1287556 1.1779346 1.3179739 1.3501840 1.3793301 1.4231122 1.5102322 1.5953968 1.6286684 1.6793743 1.6887009 1.7005905 1.8070019 1.8653474 1.9094981 1.9852927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 568.892 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.33333 518 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527864 -3.5490451 -3.5476154 -3.5439392 -3.5421759 -3.5413375 -2.9730418 -2.9728746 -2.1771639 -2.1770960 -2.1767873 -2.1767509 -2.1759567 -2.1759296 -2.1758374 -2.1757860 -2.1747232 -2.1747020 -0.4290197 -0.3881438 0.0516296 0.0826220 0.1022574 0.1409054 0.1478696 0.2064743 0.2106959 0.2512941 0.2700448 0.2846653 0.3115802 0.3162743 0.3765108 0.4118884 0.4274899 0.4942061 0.6724201 0.7741661 0.8035450 0.8120984 0.9307573 0.9611039 1.0033631 1.0164583 1.0929344 1.1085569 1.1346379 1.2253470 1.3105167 1.3229718 1.3649027 1.4499593 1.5172921 1.5894430 1.6538850 1.6701528 1.6940575 1.7230101 1.8240618 1.8718823 1.9021977 1.9621435 1.9682041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.040 142.697 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.40000 519 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527868 -3.5490447 -3.5476169 -3.5439388 -3.5421753 -3.5413385 -2.9730414 -2.9728750 -2.1771597 -2.1770964 -2.1767917 -2.1767624 -2.1759488 -2.1759367 -2.1758530 -2.1757881 -2.1747211 -2.1746993 -0.4274225 -0.3901802 0.0511599 0.0824771 0.1060292 0.1418386 0.1447244 0.2069736 0.2098824 0.2519891 0.2705161 0.2854776 0.3115753 0.3162598 0.3722887 0.4118890 0.4277459 0.5040142 0.6527125 0.7737739 0.8061396 0.8388053 0.9196307 0.9522185 0.9811683 1.0164358 1.0942703 1.1057782 1.1549985 1.2575028 1.2910551 1.3175360 1.3532149 1.4630179 1.5223136 1.5769217 1.6551840 1.6764989 1.7262406 1.7552314 1.8175189 1.8579487 1.8764522 1.9330299 1.9650033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 683.252 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.585 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.28000 0.46667 520 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527874 -3.5490452 -3.5476180 -3.5439391 -3.5421756 -3.5413380 -2.9730412 -2.9728752 -2.1771756 -2.1771119 -2.1767970 -2.1767680 -2.1759537 -2.1759295 -2.1758560 -2.1757936 -2.1747214 -2.1746993 -0.4264723 -0.3913702 0.0509105 0.0824069 0.1084491 0.1405142 0.1444812 0.2076550 0.2089427 0.2524697 0.2707873 0.2858427 0.3115667 0.3162443 0.3701011 0.4121220 0.4278771 0.5099090 0.6415120 0.7702136 0.8097883 0.8709804 0.9077035 0.9296891 0.9736274 1.0166124 1.0934298 1.1066545 1.1847938 1.2295217 1.3145722 1.3186385 1.3463152 1.4543406 1.5337201 1.5634867 1.6567952 1.6887997 1.7547283 1.7858069 1.8213369 1.8238626 1.8387792 1.9072549 1.9954728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 822.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.32000 0.00000 521 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527424 -3.5495947 -3.5470838 -3.5439952 -3.5421073 -3.5414018 -2.9730256 -2.9728821 -2.1771533 -2.1770955 -2.1767925 -2.1767909 -2.1759655 -2.1759504 -2.1758000 -2.1757751 -2.1746918 -2.1746848 -0.4263709 -0.3786246 0.0499672 0.0700682 0.0961861 0.1406332 0.1639872 0.2046289 0.2124362 0.2435599 0.2642344 0.2761191 0.3076351 0.3166455 0.3999954 0.4075498 0.4240396 0.4360201 0.6971987 0.7446809 0.8030098 0.8678868 0.9273332 0.9535645 0.9969022 1.0300398 1.0891019 1.1132105 1.1761547 1.2503032 1.3004768 1.3066662 1.4090238 1.4518280 1.5132316 1.5807665 1.5847110 1.6726513 1.6798675 1.7147050 1.7511507 1.8452317 1.8915583 1.9231254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1827.135 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.865 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.06667 522 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527429 -3.5495949 -3.5470838 -3.5439953 -3.5421080 -3.5414005 -2.9730256 -2.9728822 -2.1771566 -2.1771045 -2.1767993 -2.1767939 -2.1759741 -2.1759555 -2.1758169 -2.1757939 -2.1747044 -2.1746850 -0.4260949 -0.3789866 0.0496766 0.0702371 0.0966074 0.1409672 0.1633034 0.2047396 0.2125515 0.2433995 0.2643432 0.2764085 0.3076330 0.3166173 0.3959215 0.4085807 0.4252583 0.4387920 0.6995874 0.7447573 0.7934307 0.8788511 0.9057065 0.9617543 1.0034325 1.0386464 1.0863369 1.1116316 1.1730754 1.2402221 1.3030526 1.3177870 1.4072812 1.4419010 1.5272815 1.5640192 1.5900597 1.6706775 1.6996620 1.7210443 1.7566896 1.8446251 1.8635191 1.9424312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.13333 523 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527424 -3.5495945 -3.5470837 -3.5439952 -3.5421063 -3.5414003 -2.9730253 -2.9728824 -2.1771544 -2.1770925 -2.1767918 -2.1767673 -2.1759613 -2.1759469 -2.1758090 -2.1757807 -2.1746961 -2.1746726 -0.4252919 -0.3800322 0.0488983 0.0706880 0.0978481 0.1419036 0.1613374 0.2050270 0.2128554 0.2430383 0.2646470 0.2771679 0.3076356 0.3165462 0.3887496 0.4087807 0.4274167 0.4465993 0.7051798 0.7415448 0.7806299 0.8711007 0.9039841 0.9647878 1.0044925 1.0619690 1.0850465 1.1099527 1.1689928 1.2124862 1.3258296 1.3294917 1.3975682 1.4249724 1.5349657 1.5633914 1.5981535 1.6834469 1.7169789 1.7283561 1.7878194 1.8142970 1.8547063 1.9557748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.20000 524 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527429 -3.5495950 -3.5470832 -3.5439946 -3.5421063 -3.5414014 -2.9730249 -2.9728828 -2.1771524 -2.1770903 -2.1767947 -2.1767592 -2.1759669 -2.1759477 -2.1758110 -2.1757872 -2.1747052 -2.1746804 -0.4240395 -0.3816413 0.0478335 0.0712928 0.0998154 0.1432190 0.1583587 0.2053767 0.2131926 0.2427365 0.2651349 0.2780602 0.3076306 0.3164349 0.3815815 0.4084061 0.4292613 0.4575827 0.7044063 0.7351113 0.7826297 0.8426394 0.9248600 0.9632317 1.0006158 1.0595349 1.0918708 1.1304036 1.1689350 1.1848447 1.3276577 1.3558044 1.3836826 1.4096993 1.5252750 1.5920213 1.6151978 1.7042580 1.7217896 1.7267107 1.7844038 1.8381477 1.8602352 1.9544015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.26667 525 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527429 -3.5495950 -3.5470829 -3.5439944 -3.5421065 -3.5414019 -2.9730245 -2.9728832 -2.1771508 -2.1770906 -2.1767935 -2.1767577 -2.1759666 -2.1759488 -2.1758117 -2.1757807 -2.1747172 -2.1746817 -0.4224772 -0.3836118 0.0467135 0.0719213 0.1023625 0.1444472 0.1549326 0.2056940 0.2133779 0.2427419 0.2657520 0.2788072 0.3076244 0.3162906 0.3753113 0.4083954 0.4307185 0.4700948 0.6854396 0.7413967 0.7966551 0.8200453 0.9313156 0.9624102 1.0017480 1.0477455 1.0837854 1.1531272 1.1617072 1.1987663 1.3192776 1.3366627 1.3889404 1.4186896 1.5303730 1.6038116 1.6479124 1.6977934 1.7156169 1.7315600 1.7997671 1.8646483 1.8811399 1.9425741 1.9807451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.33333 526 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527432 -3.5495948 -3.5470835 -3.5439943 -3.5421072 -3.5414027 -2.9730240 -2.9728836 -2.1771447 -2.1770896 -2.1768007 -2.1767647 -2.1759634 -2.1759526 -2.1758380 -2.1757926 -2.1747188 -2.1746893 -0.4208246 -0.3856538 0.0457231 0.0724714 0.1052265 0.1445879 0.1522661 0.2059408 0.2133079 0.2431026 0.2663792 0.2792515 0.3076202 0.3161406 0.3703294 0.4089491 0.4318291 0.4829177 0.6616025 0.7516122 0.8011324 0.8216960 0.9194001 0.9641744 1.0050900 1.0289316 1.0862165 1.1497887 1.1613920 1.2467170 1.2862093 1.3270562 1.3757545 1.4527057 1.5432818 1.6061626 1.6574269 1.6838002 1.7164632 1.7612320 1.8242510 1.8713003 1.8808113 1.9242667 1.9774233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1550.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.40000 527 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527429 -3.5495949 -3.5470832 -3.5439941 -3.5421067 -3.5414031 -2.9730237 -2.9728838 -2.1771450 -2.1770845 -2.1767956 -2.1767595 -2.1759547 -2.1759450 -2.1758531 -2.1757885 -2.1747149 -2.1746946 -0.4193897 -0.3873919 0.0449970 0.0728755 0.1079289 0.1428684 0.1515623 0.2061118 0.2130730 0.2436269 0.2668960 0.2794215 0.3076148 0.3160358 0.3668870 0.4097672 0.4326113 0.4944079 0.6411161 0.7586980 0.7939780 0.8480152 0.9037112 0.9583551 0.9930560 1.0214454 1.1048469 1.1459896 1.1638745 1.2453187 1.2980786 1.3232672 1.3651870 1.4715535 1.5541121 1.5997253 1.6561876 1.6811254 1.7330228 1.7947057 1.8316923 1.8396150 1.8834496 1.9283038 1.9574555 1.9984475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.010 577.922 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.32000 0.46667 528 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527435 -3.5495948 -3.5470831 -3.5439943 -3.5421068 -3.5414023 -2.9730235 -2.9728840 -2.1771576 -2.1770864 -2.1767951 -2.1767563 -2.1759600 -2.1759199 -2.1758533 -2.1757960 -2.1747189 -2.1746932 -0.4185359 -0.3884115 0.0446140 0.0730874 0.1096790 0.1411098 0.1517322 0.2061967 0.2128761 0.2440013 0.2671891 0.2794423 0.3076097 0.3159737 0.3651327 0.4103519 0.4330247 0.5017217 0.6288893 0.7607829 0.7930899 0.8742451 0.8913913 0.9413636 0.9847402 1.0213371 1.1281641 1.1417429 1.1672007 1.2144840 1.3213435 1.3347604 1.3590131 1.4667070 1.5680515 1.5867203 1.6742952 1.6786327 1.7327371 1.8093463 1.8306339 1.8425138 1.8711523 1.9063376 1.9698144 1.9984122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.040 140.432 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.00000 529 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526295 -3.5501250 -3.5465709 -3.5441175 -3.5420333 -3.5414730 -2.9730070 -2.9728930 -2.1771374 -2.1771000 -2.1768033 -2.1767974 -2.1759819 -2.1759644 -2.1758000 -2.1757807 -2.1746969 -2.1746826 -0.4173312 -0.3784718 0.0439397 0.0566994 0.1078531 0.1473100 0.1667491 0.2000120 0.2176071 0.2364129 0.2620880 0.2735630 0.3040572 0.3165648 0.3892672 0.4014757 0.4165173 0.4322395 0.7011479 0.7360799 0.7857425 0.8424460 0.9490118 0.9672545 1.0041684 1.0341598 1.1031603 1.1176323 1.1976844 1.2377464 1.3159752 1.3384147 1.4146515 1.4700360 1.5148431 1.5803964 1.5850331 1.6595343 1.7160280 1.7270188 1.7676067 1.7821244 1.9030316 1.9250875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.797 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.06667 530 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526293 -3.5501254 -3.5465708 -3.5441178 -3.5420338 -3.5414713 -2.9730069 -2.9728930 -2.1771413 -2.1771041 -2.1768017 -2.1767984 -2.1759832 -2.1759678 -2.1758003 -2.1757944 -2.1747036 -2.1746843 -0.4170947 -0.3787545 0.0436313 0.0568655 0.1080975 0.1474794 0.1661347 0.2002546 0.2176554 0.2363100 0.2621695 0.2736683 0.3040562 0.3164840 0.3865616 0.4014318 0.4198564 0.4334863 0.7007628 0.7375977 0.7775437 0.8541937 0.9221820 0.9762861 1.0110224 1.0420855 1.0904291 1.1282005 1.1983659 1.2359466 1.3155322 1.3412331 1.4078862 1.4577000 1.5336490 1.5696268 1.5850238 1.6848895 1.7202747 1.7297241 1.7653944 1.7853754 1.8783323 1.9348418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 692.594 Mflops Seclr4(Backtransform (CPU)) : 0.040 140.432 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.13333 531 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526285 -3.5501259 -3.5465705 -3.5441178 -3.5420325 -3.5414713 -2.9730067 -2.9728932 -2.1771416 -2.1771000 -2.1768029 -2.1767978 -2.1759839 -2.1759634 -2.1758150 -2.1757961 -2.1746997 -2.1746738 -0.4164071 -0.3795732 0.0428044 0.0573064 0.1088245 0.1478694 0.1644614 0.2008937 0.2177896 0.2360569 0.2623958 0.2739225 0.3040549 0.3162668 0.3810655 0.4013951 0.4262611 0.4380566 0.6995750 0.7344573 0.7718938 0.8768755 0.8868344 0.9786054 1.0063758 1.0508285 1.1010126 1.1326507 1.2001977 1.2257137 1.3283311 1.3432771 1.3860730 1.4416223 1.5425525 1.5762017 1.6003669 1.7237290 1.7255769 1.7442263 1.7687425 1.7910518 1.8396791 1.9364275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 822.857 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.36000 0.20000 532 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526282 -3.5501256 -3.5465700 -3.5441173 -3.5420322 -3.5414720 -2.9730064 -2.9728935 -2.1771399 -2.1770893 -2.1767963 -2.1767742 -2.1759693 -2.1759590 -2.1758104 -2.1757876 -2.1747050 -2.1746800 -0.4153356 -0.3808372 0.0416781 0.0579019 0.1099959 0.1480928 0.1622550 0.2017162 0.2179628 0.2358276 0.2627773 0.2741221 0.3040538 0.3159580 0.3754532 0.4016408 0.4311544 0.4473231 0.6935771 0.7241761 0.7831526 0.8545518 0.9000274 0.9753680 0.9952382 1.0452683 1.1169323 1.1486267 1.2037599 1.2118973 1.3377005 1.3459437 1.3697928 1.4251421 1.5413364 1.5996953 1.6318012 1.7246400 1.7405960 1.7582998 1.7892138 1.8078041 1.8160879 1.9267514 1.9978364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.26667 533 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526286 -3.5501256 -3.5465702 -3.5441171 -3.5420326 -3.5414731 -2.9730061 -2.9728938 -2.1771377 -2.1770890 -2.1767996 -2.1767749 -2.1759705 -2.1759586 -2.1758202 -2.1757938 -2.1747202 -2.1746874 -0.4140009 -0.3823934 0.0404875 0.0585357 0.1115489 0.1474868 0.1603806 0.2024948 0.2180884 0.2357819 0.2632723 0.2741274 0.3040471 0.3156118 0.3706329 0.4023197 0.4344588 0.4596939 0.6761736 0.7231825 0.8002397 0.8321756 0.9095564 0.9696362 0.9938734 1.0413424 1.0948962 1.1844186 1.2024937 1.2209531 1.3058259 1.3404590 1.3985320 1.4142579 1.5522818 1.6155260 1.6646409 1.7051149 1.7371133 1.7770550 1.7968632 1.8186426 1.8553570 1.9079695 1.9563421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.33333 534 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526286 -3.5501251 -3.5465698 -3.5441170 -3.5420325 -3.5414729 -2.9730057 -2.9728941 -2.1771346 -2.1770813 -2.1767975 -2.1767670 -2.1759632 -2.1759529 -2.1758216 -2.1757971 -2.1747146 -2.1746771 -0.4125904 -0.3840156 0.0394321 0.0591126 0.1133455 0.1456544 0.1595427 0.2030865 0.2181181 0.2359887 0.2637942 0.2739303 0.3040415 0.3153100 0.3668996 0.4033023 0.4369580 0.4730542 0.6543000 0.7288727 0.8005533 0.8376752 0.8994337 0.9716918 0.9988602 1.0363235 1.0757616 1.1884550 1.1996485 1.2627621 1.2732320 1.3364005 1.3899185 1.4469249 1.5700297 1.6253104 1.6629162 1.6929261 1.7365734 1.8021034 1.8060505 1.8401555 1.8576872 1.8937753 1.9567348 1.9948138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.36000 0.40000 535 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526287 -3.5501253 -3.5465697 -3.5441171 -3.5420332 -3.5414736 -2.9730055 -2.9728943 -2.1771344 -2.1770821 -2.1768011 -2.1767677 -2.1759652 -2.1759511 -2.1758413 -2.1758035 -2.1747158 -2.1746965 -0.4113670 -0.3854044 0.0386525 0.0595528 0.1150817 0.1432621 0.1595138 0.2034512 0.2180655 0.2363307 0.2642189 0.2736352 0.3040312 0.3150973 0.3643542 0.4042609 0.4387268 0.4853074 0.6349250 0.7356794 0.7911606 0.8583777 0.8878917 0.9693384 0.9967916 1.0276392 1.0833810 1.1733831 1.1997751 1.2428821 1.3169753 1.3336045 1.3788522 1.4731220 1.5849041 1.6276455 1.6481255 1.6938678 1.7394654 1.8003640 1.8180788 1.8272625 1.8627350 1.9216519 1.9753739 1.9798138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 919.773 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.36000 0.46667 536 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526284 -3.5501247 -3.5465690 -3.5441165 -3.5420324 -3.5414729 -2.9730053 -2.9728944 -2.1771235 -2.1770728 -2.1767993 -2.1767482 -2.1759702 -2.1759326 -2.1758478 -2.1757890 -2.1746952 -2.1746864 -0.4106386 -0.3862227 0.0382413 0.0597920 0.1162261 0.1415869 0.1596780 0.2036173 0.2180125 0.2365921 0.2644643 0.2734271 0.3040322 0.3150081 0.3630672 0.4048497 0.4396633 0.4932067 0.6231118 0.7400373 0.7866366 0.8617909 0.8979670 0.9553484 0.9908931 1.0253926 1.1106696 1.1442678 1.1999288 1.2331191 1.3311408 1.3556357 1.3716781 1.4757026 1.5954755 1.6186024 1.6669108 1.6885685 1.7271222 1.7861803 1.8091015 1.8301949 1.8975520 1.9425734 1.9581735 1.9841035 1.9946264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1720.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.548 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.00000 537 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5524463 -3.5506283 -3.5460853 -3.5443055 -3.5419552 -3.5415489 -2.9729882 -2.9729055 -2.1771246 -2.1771160 -2.1768145 -2.1768004 -2.1759959 -2.1759754 -2.1758030 -2.1757986 -2.1747079 -2.1746997 -0.4084570 -0.3796690 0.0382232 0.0457476 0.1205576 0.1521942 0.1696130 0.1942731 0.2222647 0.2311900 0.2613413 0.2707339 0.3016900 0.3154310 0.3813754 0.3901324 0.4158935 0.4285727 0.7090888 0.7306086 0.7717759 0.8174325 0.9705368 0.9812003 1.0117391 1.0369730 1.0942900 1.1083727 1.2296812 1.2328568 1.3445980 1.3753001 1.4145861 1.4870674 1.5192441 1.5755835 1.5858018 1.6363882 1.6972102 1.7604551 1.7638672 1.7667437 1.8950712 1.9610314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7344.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.488 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.06667 538 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524461 -3.5506277 -3.5460852 -3.5443053 -3.5419555 -3.5415481 -2.9729882 -2.9729055 -2.1771242 -2.1771068 -2.1768094 -2.1767993 -2.1759851 -2.1759770 -2.1758020 -2.1757842 -2.1746969 -2.1746902 -0.4082700 -0.3798669 0.0379337 0.0458624 0.1205870 0.1520697 0.1692373 0.1946484 0.2222853 0.2311291 0.2613655 0.2707027 0.3016960 0.3152946 0.3794385 0.3908423 0.4186126 0.4297246 0.7045301 0.7329825 0.7665349 0.8295479 0.9410485 0.9886108 1.0162786 1.0418231 1.0821903 1.1322991 1.2261593 1.2346730 1.3440789 1.3715306 1.4030635 1.4761817 1.5420036 1.5719258 1.5803924 1.6641597 1.6987696 1.7524098 1.7675354 1.7747358 1.8863927 1.9496467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.13333 539 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524457 -3.5506277 -3.5460844 -3.5443050 -3.5419540 -3.5415469 -2.9729880 -2.9729056 -2.1771237 -2.1771040 -2.1768048 -2.1767874 -2.1759759 -2.1759668 -2.1758012 -2.1757908 -2.1747017 -2.1746702 -0.4077267 -0.3804395 0.0371587 0.0461514 0.1207030 0.1515464 0.1683611 0.1956409 0.2223396 0.2309786 0.2614519 0.2705897 0.3017052 0.3149213 0.3756005 0.3919502 0.4253652 0.4333674 0.6967995 0.7252205 0.7718951 0.8528571 0.9033834 0.9903358 1.0009302 1.0368871 1.1133311 1.1495618 1.2221786 1.2364363 1.3472895 1.3633725 1.3750785 1.4638068 1.5518037 1.5874943 1.5982960 1.6949129 1.7196619 1.7443909 1.7706631 1.7901997 1.8628481 1.9288868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.20000 540 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524453 -3.5506279 -3.5460847 -3.5443051 -3.5419541 -3.5415478 -2.9729878 -2.9729058 -2.1771302 -2.1771029 -2.1768004 -2.1767876 -2.1759796 -2.1759572 -2.1758098 -2.1757987 -2.1747088 -2.1746731 -0.4068822 -0.3813287 0.0361070 0.0465109 0.1209685 0.1502971 0.1675471 0.1969439 0.2224126 0.2308110 0.2616067 0.2703008 0.3017078 0.3144178 0.3717392 0.3930236 0.4324818 0.4409067 0.6869112 0.7118005 0.7896207 0.8698213 0.8765053 0.9745233 0.9920338 1.0339454 1.1383733 1.1640085 1.2240874 1.2367703 1.3349101 1.3604484 1.3659189 1.4488750 1.5568654 1.6057696 1.6405896 1.6997201 1.7304563 1.7701853 1.7800763 1.8025107 1.8435923 1.9065576 1.9763792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1854.542 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.799 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.26667 541 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524447 -3.5506282 -3.5460845 -3.5443055 -3.5419549 -3.5415484 -2.9729875 -2.9729060 -2.1771344 -2.1770914 -2.1768042 -2.1767956 -2.1759976 -2.1759576 -2.1758244 -2.1758092 -2.1747210 -2.1746910 -0.4058326 -0.3824297 0.0349951 0.0468648 0.1214477 0.1481918 0.1672117 0.1982522 0.2224789 0.2307288 0.2618429 0.2698257 0.3017036 0.3139139 0.3684806 0.3941532 0.4377962 0.4525057 0.6706979 0.7063465 0.8065891 0.8487284 0.8877684 0.9611114 0.9933001 1.0328201 1.1127588 1.2005767 1.2345769 1.2355113 1.3036802 1.3583865 1.3967401 1.4323553 1.5718945 1.6239944 1.6721788 1.6953992 1.7249053 1.7729875 1.8002701 1.8270675 1.8603172 1.8802803 1.9353596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.33333 542 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524449 -3.5506272 -3.5460833 -3.5443050 -3.5419544 -3.5415481 -2.9729873 -2.9729062 -2.1771158 -2.1770799 -2.1768059 -2.1767732 -2.1759702 -2.1759521 -2.1758220 -2.1757942 -2.1747101 -2.1746793 -0.4047256 -0.3835849 0.0340013 0.0471716 0.1221462 0.1455723 0.1673373 0.1993391 0.2225130 0.2307973 0.2621201 0.2692457 0.3017058 0.3135164 0.3659936 0.3952657 0.4420172 0.4654748 0.6516569 0.7076885 0.8041873 0.8533852 0.8818057 0.9692752 0.9949671 1.0327387 1.0831447 1.1904847 1.2341676 1.2623466 1.2996523 1.3581771 1.4164068 1.4356060 1.5924966 1.6371623 1.6688878 1.6867648 1.7291126 1.7711366 1.8092280 1.8346489 1.8596570 1.8981370 1.9349598 1.9933593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.40000 543 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524454 -3.5506270 -3.5460842 -3.5443057 -3.5419551 -3.5415490 -2.9729871 -2.9729064 -2.1771169 -2.1770867 -2.1768153 -2.1767781 -2.1759934 -2.1759569 -2.1758471 -2.1758040 -2.1747196 -2.1747060 -0.4037681 -0.3845815 0.0332613 0.0473977 0.1229292 0.1431132 0.1676383 0.2000823 0.2225008 0.2309543 0.2623528 0.2687025 0.3016945 0.3132505 0.3643039 0.3961672 0.4450877 0.4772906 0.6349302 0.7116075 0.7935182 0.8525314 0.8922659 0.9781460 0.9947124 1.0317637 1.0693127 1.1580004 1.2359288 1.2610106 1.3397107 1.3605402 1.4030733 1.4684040 1.6078289 1.6385993 1.6526421 1.6905617 1.7362827 1.7644158 1.7866533 1.8076000 1.8916768 1.9407969 1.9636566 1.9733607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.40000 0.46667 544 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5524447 -3.5506268 -3.5460840 -3.5443053 -3.5419543 -3.5415483 -2.9729870 -2.9729065 -2.1771076 -2.1770801 -2.1768134 -2.1767737 -2.1759909 -2.1759455 -2.1758557 -2.1757936 -2.1746998 -2.1746844 -0.4031987 -0.3851717 0.0328691 0.0475191 0.1234943 0.1415913 0.1678616 0.2004558 0.2224835 0.2310865 0.2624944 0.2683816 0.3016923 0.3131359 0.3634543 0.3966767 0.4467199 0.4847534 0.6248026 0.7148053 0.7874900 0.8436166 0.9155733 0.9708317 0.9919303 1.0287953 1.0868176 1.1214424 1.2375669 1.2576436 1.3618410 1.3776499 1.3930310 1.4810976 1.6067759 1.6420496 1.6597282 1.6844374 1.7435919 1.7542800 1.7654356 1.7884464 1.9374854 1.9616952 1.9783533 1.9792626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 656.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.669 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.44000 0.00000 545 MATRIX SIZE 605 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5521966 -3.5510931 -3.5456333 -3.5445554 -3.5418738 -3.5416279 -2.9729697 -2.9729195 -2.1771208 -2.1771128 -2.1768065 -2.1768018 -2.1760028 -2.1759698 -2.1758014 -2.1757784 -2.1747054 -2.1747050 -0.4001596 -0.3824371 0.0340264 0.0378706 0.1330307 0.1539550 0.1727238 0.1876762 0.2255434 0.2283832 0.2617970 0.2679249 0.3015116 0.3126256 0.3762079 0.3805081 0.4172424 0.4251171 0.7188417 0.7281720 0.7629090 0.7944339 0.9896649 0.9938724 1.0207947 1.0384933 1.0798123 1.0907892 1.2358077 1.2469427 1.3914982 1.4027167 1.4162621 1.5086170 1.5278322 1.5730701 1.5831188 1.6125169 1.6271547 1.7180916 1.7989495 1.8100824 1.9282662 1.9857311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1809.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 657.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.621 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.44000 0.06667 546 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521958 -3.5510932 -3.5456332 -3.5445549 -3.5418743 -3.5416270 -2.9729696 -2.9729195 -2.1771203 -2.1770931 -2.1768026 -2.1767975 -2.1759761 -2.1759704 -2.1757946 -2.1757844 -2.1746915 -2.1746897 -0.4000324 -0.3825474 0.0337855 0.0379071 0.1328011 0.1534781 0.1727257 0.1881923 0.2255359 0.2283440 0.2617544 0.2678123 0.3015157 0.3124732 0.3749822 0.3813601 0.4194695 0.4264976 0.7095142 0.7282836 0.7642968 0.8068555 0.9609973 0.9975029 1.0176076 1.0330443 1.0832800 1.1238535 1.2316281 1.2465862 1.3880169 1.3931459 1.4049555 1.5045440 1.5492663 1.5740278 1.5777103 1.6169015 1.6496930 1.7160240 1.7972476 1.8161523 1.9220618 1.9693807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.862 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.44000 0.13333 547 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521958 -3.5510928 -3.5456342 -3.5445550 -3.5418728 -3.5416263 -2.9729696 -2.9729196 -2.1771245 -2.1770928 -2.1768118 -2.1768006 -2.1759773 -2.1759729 -2.1758013 -2.1757957 -2.1746811 -2.1746781 -0.3996653 -0.3828672 0.0331404 0.0379753 0.1321979 0.1520520 0.1728774 0.1895283 0.2255132 0.2282456 0.2616428 0.2674859 0.3015134 0.3120653 0.3727496 0.3827259 0.4255528 0.4305450 0.6970383 0.7152625 0.7795280 0.8300269 0.9227619 0.9854908 1.0011849 1.0267722 1.1270639 1.1567158 1.2238269 1.2441280 1.3664246 1.3722403 1.3994679 1.5006453 1.5607404 1.5851561 1.6012700 1.6227501 1.6953024 1.7127664 1.7954017 1.8269179 1.9044922 1.9419645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 596.616 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.44000 0.20000 548 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521961 -3.5510929 -3.5456342 -3.5445549 -3.5418732 -3.5416271 -2.9729694 -2.9729197 -2.1771169 -2.1770936 -2.1768058 -2.1767999 -2.1759880 -2.1759657 -2.1758133 -2.1758062 -2.1747004 -2.1746778 -0.3990962 -0.3833663 0.0322619 0.0380154 0.1314263 0.1497993 0.1733553 0.1912603 0.2254899 0.2281149 0.2615108 0.2669430 0.3015117 0.3115429 0.3705977 0.3840043 0.4334804 0.4375854 0.6845131 0.7005557 0.8005288 0.8530151 0.8895422 0.9551045 1.0005860 1.0258502 1.1579690 1.1768818 1.2273250 1.2400764 1.3362722 1.3616739 1.4036348 1.4907891 1.5695160 1.6021851 1.6230541 1.6433849 1.7111974 1.7502567 1.7925430 1.8281641 1.8937932 1.9142902 1.9671625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.040 143.171 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.44000 0.26667 549 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521955 -3.5510928 -3.5456330 -3.5445556 -3.5418739 -3.5416270 -2.9729692 -2.9729198 -2.1771130 -2.1770833 -2.1768095 -2.1767986 -2.1759814 -2.1759614 -2.1758159 -2.1758136 -2.1746998 -2.1746833 -0.3983920 -0.3839897 0.0313227 0.0380099 0.1307193 0.1470677 0.1740970 0.1930089 0.2254724 0.2280068 0.2614191 0.2662562 0.3015045 0.3110464 0.3688166 0.3851626 0.4406084 0.4481379 0.6696175 0.6919072 0.8163712 0.8601576 0.8753074 0.9398144 1.0010176 1.0254635 1.1332711 1.1971306 1.2396337 1.2484294 1.3184314 1.3684407 1.4135157 1.4774854 1.5847032 1.6206136 1.6341550 1.6534156 1.7220927 1.7823909 1.7953065 1.8279108 1.8819613 1.9090428 1.9345646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 734.496 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.44000 0.33333 550 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521951 -3.5510927 -3.5456334 -3.5445553 -3.5418737 -3.5416272 -2.9729691 -2.9729200 -2.1771056 -2.1770895 -2.1768148 -2.1767969 -2.1759862 -2.1759787 -2.1758270 -2.1757987 -2.1747075 -2.1746891 -0.3976539 -0.3846510 0.0304721 0.0379751 0.1302434 0.1443248 0.1748963 0.1944990 0.2254578 0.2279503 0.2613684 0.2655503 0.3014874 0.3106716 0.3674734 0.3861586 0.4467386 0.4598788 0.6540778 0.6889179 0.8117369 0.8514446 0.8852515 0.9510142 1.0012644 1.0256003 1.1005061 1.1703531 1.2527207 1.2668707 1.3283104 1.3855204 1.4315703 1.4652352 1.6008897 1.6331897 1.6410108 1.6561584 1.7109440 1.7712688 1.8069696 1.8481257 1.8620334 1.9258171 1.9407482 1.9790122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 638.692 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.44000 0.40000 551 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521948 -3.5510924 -3.5456331 -3.5445552 -3.5418740 -3.5416273 -2.9729690 -2.9729200 -2.1770968 -2.1770867 -2.1768156 -2.1767808 -2.1759981 -2.1759625 -2.1758301 -2.1757958 -2.1747155 -2.1746943 -0.3970183 -0.3852266 0.0298320 0.0379353 0.1300450 0.1420612 0.1755493 0.1955653 0.2254363 0.2279616 0.2613574 0.2649632 0.3014681 0.3104303 0.3665779 0.3868969 0.4513872 0.4702645 0.6410908 0.6890064 0.7997347 0.8368785 0.9104586 0.9714123 0.9994100 1.0271632 1.0731608 1.1336220 1.2562874 1.2698203 1.3660142 1.4004029 1.4394275 1.4712879 1.6065849 1.6280778 1.6470937 1.6677589 1.6971852 1.7501994 1.7974710 1.8173494 1.9066593 1.9479633 1.9552042 1.9821280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 690.062 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.44000 0.46667 552 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5521949 -3.5510924 -3.5456338 -3.5445554 -3.5418738 -3.5416279 -2.9729689 -2.9729201 -2.1770998 -2.1770879 -2.1768164 -2.1767835 -2.1759950 -2.1759722 -2.1758393 -2.1757999 -2.1747019 -2.1746889 -0.3966419 -0.3855705 0.0294894 0.0379097 0.1300232 0.1407531 0.1759118 0.1961152 0.2254188 0.2279865 0.2613606 0.2646306 0.3014550 0.3103157 0.3661220 0.3872925 0.4538941 0.4765746 0.6334903 0.6899186 0.7926202 0.8269725 0.9354944 0.9824003 0.9918005 1.0288566 1.0702679 1.0981378 1.2587553 1.2671751 1.4007528 1.4118655 1.4272041 1.4881614 1.5969395 1.6320045 1.6469707 1.6644812 1.7036641 1.7403842 1.7819752 1.7940698 1.9400179 1.9476112 1.9767923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.48000 0.00000 553 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5518836 -3.5515139 -3.5452243 -3.5448626 -3.5417911 -3.5417080 -2.9729519 -2.9729350 -2.1771100 -2.1771049 -2.1768041 -2.1767831 -2.1759769 -2.1759729 -2.1757978 -2.1757784 -2.1747024 -2.1746842 -0.3928435 -0.3868567 0.0322057 0.0333707 0.1438760 0.1512952 0.1764260 0.1813578 0.2270528 0.2274841 0.2632234 0.2653538 0.3039928 0.3083200 0.3739075 0.3750742 0.4193566 0.4220099 0.7259992 0.7277268 0.7631797 0.7751493 1.0012369 1.0020207 1.0324850 1.0389753 1.0688532 1.0730388 1.2427055 1.2485721 1.4119365 1.4126594 1.4618268 1.5225041 1.5365348 1.5454530 1.5759699 1.5791823 1.6272272 1.6647445 1.8287891 1.8353301 1.9790288 1.9944123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 988.146 Mflops Seclr4(Backtransform (CPU)) : 0.020 278.071 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.48000 0.06667 554 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518834 -3.5515140 -3.5452246 -3.5448620 -3.5417913 -3.5417088 -2.9729518 -2.9729350 -2.1771106 -2.1770971 -2.1768008 -2.1767858 -2.1759780 -2.1759644 -2.1757846 -2.1757821 -2.1746899 -2.1746879 -0.3927875 -0.3868812 0.0320440 0.0333088 0.1433752 0.1506554 0.1767844 0.1819051 0.2270253 0.2274509 0.2631128 0.2652146 0.3039607 0.3082239 0.3734809 0.3754558 0.4212641 0.4236561 0.7152835 0.7218538 0.7721935 0.7872471 0.9808053 0.9964042 1.0174515 1.0227121 1.0943192 1.1093820 1.2390011 1.2462050 1.3973772 1.3987378 1.4617006 1.5284673 1.5401809 1.5581311 1.5775250 1.5818367 1.6415059 1.6665446 1.8279457 1.8378153 1.9706817 1.9809913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1542.857 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 558.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.48000 0.13333 555 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518838 -3.5515141 -3.5452237 -3.5448631 -3.5417903 -3.5417076 -2.9729518 -2.9729351 -2.1771077 -2.1771000 -2.1768099 -2.1767971 -2.1759782 -2.1759654 -2.1757986 -2.1757965 -2.1746818 -2.1746778 -0.3926264 -0.3869520 0.0316025 0.0331197 0.1420412 0.1489181 0.1777828 0.1833241 0.2269421 0.2273724 0.2628292 0.2648361 0.3038809 0.3079550 0.3727951 0.3760708 0.4266677 0.4283852 0.7003657 0.7066101 0.7925977 0.8097155 0.9436574 0.9651828 1.0104705 1.0188055 1.1411566 1.1527626 1.2291108 1.2385901 1.3682592 1.3724414 1.4632440 1.5334991 1.5481467 1.5772030 1.5789754 1.5976470 1.6761245 1.6806658 1.8255109 1.8404259 1.9476120 1.9577958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.030 191.528 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.48000 0.20000 556 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518839 -3.5515142 -3.5452244 -3.5448635 -3.5417907 -3.5417078 -2.9729517 -2.9729351 -2.1771112 -2.1771031 -2.1768149 -2.1768060 -2.1759883 -2.1759710 -2.1758186 -2.1758129 -2.1746938 -2.1746795 -0.3923796 -0.3870662 0.0309808 0.0328167 0.1402529 0.1465071 0.1791831 0.1851631 0.2268421 0.2272522 0.2624275 0.2642704 0.3037681 0.3076161 0.3721760 0.3766858 0.4345007 0.4357608 0.6862474 0.6917736 0.8150762 0.8327289 0.9103701 0.9326173 1.0096911 1.0181082 1.1749707 1.1828993 1.2255391 1.2307429 1.3432981 1.3529887 1.4671208 1.5363390 1.5470614 1.5893533 1.5969512 1.6054871 1.7093414 1.7264695 1.8179709 1.8339295 1.9294056 1.9322113 1.9826190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 674.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.48000 0.26667 557 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518837 -3.5515139 -3.5452242 -3.5448635 -3.5417915 -3.5417088 -2.9729517 -2.9729351 -2.1771119 -2.1770886 -2.1768118 -2.1768099 -2.1759890 -2.1759878 -2.1758231 -2.1758189 -2.1747015 -2.1746955 -0.3920789 -0.3872146 0.0302951 0.0324498 0.1384136 0.1439043 0.1806818 0.1870227 0.2267509 0.2271264 0.2620015 0.2636185 0.3036539 0.3073004 0.3717089 0.3772672 0.4430141 0.4453242 0.6730032 0.6805912 0.8294317 0.8452307 0.8933325 0.9162347 1.0096716 1.0178960 1.1556179 1.1783507 1.2458034 1.2503079 1.3349292 1.3526030 1.4733800 1.5333989 1.5450967 1.5962832 1.6112536 1.6207674 1.7392908 1.7623273 1.8100004 1.8259135 1.9077244 1.9302706 1.9548439 1.9786880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 651.466 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.48000 0.33333 558 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518833 -3.5515137 -3.5452245 -3.5448632 -3.5417918 -3.5417094 -2.9729516 -2.9729351 -2.1770972 -2.1770922 -2.1768225 -2.1768088 -2.1760018 -2.1759933 -2.1758256 -2.1758238 -2.1747151 -2.1747120 -0.3917689 -0.3873785 0.0296564 0.0320883 0.1368387 0.1415226 0.1820161 0.1886200 0.2266761 0.2270236 0.2616293 0.2630027 0.3035621 0.3070570 0.3713921 0.3777714 0.4511195 0.4553515 0.6614397 0.6732676 0.8227490 0.8366010 0.9053992 0.9282412 1.0097048 1.0179194 1.1220329 1.1458896 1.2618997 1.2665825 1.3534647 1.3758432 1.4818614 1.5227620 1.5504709 1.5859281 1.6341164 1.6423964 1.7258800 1.7490490 1.8273863 1.8466964 1.8915119 1.9316980 1.9407775 1.9639581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.48000 0.40000 559 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518824 -3.5515133 -3.5452244 -3.5448630 -3.5417908 -3.5417083 -2.9729516 -2.9729352 -2.1770945 -2.1770902 -2.1768120 -2.1768037 -2.1759858 -2.1759795 -2.1758143 -2.1757950 -2.1746961 -2.1746939 -0.3915062 -0.3875265 0.0291678 0.0318005 0.1357289 0.1397062 0.1830011 0.1897771 0.2266298 0.2269603 0.2613656 0.2625301 0.3034986 0.3069045 0.3712015 0.3781530 0.4575943 0.4638173 0.6527773 0.6690740 0.8093227 0.8218918 0.9316034 0.9529750 1.0090865 1.0185160 1.0887689 1.1097097 1.2657158 1.2700393 1.3900995 1.4083497 1.4892060 1.5153994 1.5551567 1.5763589 1.6488607 1.6548686 1.7027998 1.7242311 1.8265715 1.8364850 1.9115716 1.9259838 1.9605978 1.9803380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 573.219 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.895 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.48000 0.46667 560 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5518822 -3.5515127 -3.5452249 -3.5448628 -3.5417911 -3.5417088 -2.9729515 -2.9729352 -2.1770909 -2.1770846 -2.1768042 -2.1767798 -2.1759789 -2.1759692 -2.1758184 -2.1757949 -2.1747004 -2.1746822 -0.3913528 -0.3876175 0.0289030 0.0316425 0.1351702 0.1387123 0.1835205 0.1903797 0.2266023 0.2269351 0.2612269 0.2622690 0.3034599 0.3068257 0.3711097 0.3783547 0.4612038 0.4687364 0.6480639 0.6672667 0.8011535 0.8127023 0.9553871 0.9726288 1.0061714 1.0205675 1.0683915 1.0793317 1.2669802 1.2691155 1.4206618 1.4311732 1.4865489 1.5197439 1.5519013 1.5765248 1.6418840 1.6463296 1.7052578 1.7211745 1.8082645 1.8170133 1.9240536 1.9304303 1.9928661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 929.032 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.28000 0.00000 561 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5528832 -3.5496084 -3.5470705 -3.5438581 -3.5421223 -3.5413869 -2.9730284 -2.9728791 -2.1771534 -2.1770624 -2.1767988 -2.1767694 -2.1759668 -2.1759620 -2.1758355 -2.1757812 -2.1747157 -2.1746871 -0.4271450 -0.3774575 0.0507868 0.0737183 0.0949755 0.1387546 0.1638542 0.2063961 0.2105595 0.2449643 0.2596662 0.2756157 0.3087624 0.3169189 0.4030290 0.4076177 0.4262477 0.4296884 0.6874915 0.7410615 0.8012342 0.8678271 0.9324076 0.9593568 1.0132323 1.0363086 1.0745141 1.1213916 1.1741609 1.2642389 1.2881530 1.3085340 1.4110430 1.4433083 1.5247196 1.5680054 1.5908761 1.6521816 1.6971350 1.7027236 1.7390266 1.8431330 1.9290158 1.9415805 1.9749292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.06667 562 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528839 -3.5496088 -3.5470704 -3.5438583 -3.5421222 -3.5413861 -2.9730283 -2.9728792 -2.1771580 -2.1770738 -2.1767967 -2.1767776 -2.1759656 -2.1759604 -2.1758141 -2.1757900 -2.1746986 -2.1746701 -0.4268610 -0.3778389 0.0506231 0.0743369 0.0947518 0.1392738 0.1630431 0.2063563 0.2108142 0.2448200 0.2598261 0.2759532 0.3087580 0.3169204 0.3972989 0.4121277 0.4209870 0.4366436 0.6918732 0.7396576 0.7918284 0.8788206 0.9072840 0.9747804 1.0208123 1.0405162 1.0732047 1.1217899 1.1661458 1.2392573 1.3018202 1.3255089 1.4090782 1.4394753 1.5329889 1.5495188 1.5961464 1.6553110 1.7058924 1.7129599 1.7491001 1.8335970 1.8993384 1.9753500 1.9760950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.030 184.762 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.13333 563 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528842 -3.5496090 -3.5470703 -3.5438579 -3.5421204 -3.5413865 -2.9730280 -2.9728794 -2.1771509 -2.1770760 -2.1767920 -2.1767601 -2.1759721 -2.1759487 -2.1758121 -2.1757849 -2.1746949 -2.1746835 -0.4260345 -0.3789413 0.0501715 0.0761491 0.0941484 0.1407185 0.1606828 0.2062927 0.2114120 0.2445198 0.2602507 0.2768535 0.3087590 0.3169293 0.3890900 0.4161307 0.4169769 0.4465567 0.7046723 0.7319097 0.7779542 0.8709828 0.9043031 0.9799107 1.0255723 1.0679493 1.0682515 1.1228885 1.1532140 1.1992884 1.3327320 1.3430181 1.4000494 1.4298390 1.5247631 1.5569243 1.5991986 1.6669627 1.7104791 1.7397700 1.7862829 1.8006751 1.8825601 1.9764427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 581.897 Mflops Seclr4(Backtransform (CPU)) : 0.020 277.143 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.28000 0.20000 564 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528840 -3.5496090 -3.5470701 -3.5438579 -3.5421205 -3.5413875 -2.9730276 -2.9728798 -2.1771488 -2.1770771 -2.1767922 -2.1767607 -2.1759671 -2.1759534 -2.1758139 -2.1757813 -2.1747135 -2.1746739 -0.4247445 -0.3806360 0.0495147 0.0790202 0.0933279 0.1427962 0.1569961 0.2062801 0.2119892 0.2443933 0.2608757 0.2779764 0.3087600 0.3169317 0.3807476 0.4130740 0.4206131 0.4578105 0.7127104 0.7249745 0.7739496 0.8413553 0.9272352 0.9760299 1.0261932 1.0560075 1.0967984 1.1243586 1.1578912 1.1631252 1.3498468 1.3571147 1.3892366 1.4172444 1.5158740 1.5937273 1.5996213 1.6885411 1.7066008 1.7547342 1.7774497 1.8374238 1.8747592 1.9773690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 184.762 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.26667 565 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528853 -3.5496090 -3.5470700 -3.5438562 -3.5421205 -3.5413878 -2.9730272 -2.9728802 -2.1771512 -2.1770870 -2.1767807 -2.1767571 -2.1759614 -2.1759507 -2.1758149 -2.1757923 -2.1747167 -2.1746728 -0.4231348 -0.3827086 0.0487709 0.0826933 0.0924713 0.1451284 0.1523750 0.2063488 0.2122295 0.2446969 0.2616090 0.2790100 0.3087644 0.3169373 0.3730987 0.4117001 0.4231721 0.4700031 0.6872454 0.7515844 0.7775663 0.8171540 0.9389148 0.9745209 1.0303149 1.0313035 1.1037000 1.1252425 1.1398344 1.1962626 1.3289774 1.3496980 1.4038033 1.4182453 1.5237515 1.5978301 1.6388011 1.6983503 1.7098857 1.7184434 1.8217696 1.8624080 1.8843772 1.9758705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 666.424 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.33333 566 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528851 -3.5496093 -3.5470698 -3.5438556 -3.5421212 -3.5413882 -2.9730267 -2.9728806 -2.1771541 -2.1770737 -2.1767770 -2.1767586 -2.1759683 -2.1759660 -2.1758202 -2.1757808 -2.1747115 -2.1746835 -0.4214308 -0.3848538 0.0480707 0.0867291 0.0917247 0.1473247 0.1474212 0.2065029 0.2120340 0.2454127 0.2623212 0.2797384 0.3087669 0.3169556 0.3667935 0.4116127 0.4248856 0.4824384 0.6618738 0.7830935 0.7831934 0.8002175 0.9315610 0.9823673 0.9950679 1.0383342 1.1095250 1.1226680 1.1325171 1.2469288 1.2868753 1.3470768 1.3913493 1.4505569 1.5378187 1.5913035 1.6757467 1.6878206 1.6903089 1.7541915 1.8428624 1.8666430 1.8978603 1.9667259 1.9945570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.40000 567 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528851 -3.5496087 -3.5470698 -3.5438557 -3.5421207 -3.5413888 -2.9730264 -2.9728809 -2.1771474 -2.1770754 -2.1767776 -2.1767557 -2.1759584 -2.1759420 -2.1758496 -2.1757870 -2.1747123 -2.1746934 -0.4199510 -0.3866767 0.0475306 0.0904108 0.0911843 0.1430127 0.1490302 0.2067035 0.2115816 0.2462535 0.2628828 0.2801364 0.3087685 0.3169622 0.3623324 0.4121666 0.4259200 0.4936495 0.6408246 0.7816161 0.7967698 0.8181345 0.9192902 0.9542357 0.9889340 1.0453187 1.1193986 1.1268323 1.1325324 1.2425735 1.2978492 1.3446675 1.3816139 1.4697924 1.5440042 1.5809196 1.6682960 1.6833997 1.7373015 1.7928320 1.8187860 1.8740422 1.8887027 1.9441716 1.9640189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1119.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 691.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.28000 0.46667 568 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528860 -3.5496083 -3.5470700 -3.5438552 -3.5421206 -3.5413885 -2.9730262 -2.9728811 -2.1771342 -2.1770745 -2.1767808 -2.1767510 -2.1759493 -2.1759284 -2.1758505 -2.1757962 -2.1747079 -2.1746758 -0.4190697 -0.3877455 0.0472366 0.0909017 0.0927148 0.1403100 0.1499600 0.2068587 0.2112098 0.2468081 0.2631986 0.2802854 0.3087782 0.3169706 0.3600255 0.4126677 0.4264127 0.5008313 0.6283730 0.7768429 0.8003198 0.8514593 0.9111045 0.9173233 0.9918266 1.0482472 1.1180711 1.1330625 1.1538035 1.2037345 1.3343851 1.3434520 1.3761797 1.4679284 1.5449542 1.5753461 1.6664657 1.6930998 1.7798661 1.7956446 1.8288281 1.8538813 1.8611399 1.9152853 1.9756046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.00000 569 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5529094 -3.5501543 -3.5465447 -3.5438460 -3.5420614 -3.5414443 -2.9730122 -2.9728867 -2.1771420 -2.1770769 -2.1767858 -2.1767841 -2.1759798 -2.1759644 -2.1757956 -2.1757840 -2.1746844 -2.1746815 -0.4185942 -0.3757153 0.0450572 0.0613969 0.1056057 0.1455953 0.1663759 0.2039042 0.2143323 0.2377344 0.2541191 0.2723414 0.3057574 0.3175420 0.3912216 0.4062783 0.4146431 0.4240662 0.6821868 0.7283681 0.7821629 0.8416253 0.9561636 0.9762421 1.0288628 1.0474240 1.1065551 1.1429383 1.1740101 1.2542500 1.2971514 1.3238077 1.4232529 1.4655815 1.5313541 1.5630735 1.5941952 1.6633611 1.6867880 1.7176084 1.7465141 1.8531247 1.9144202 1.9404100 1.9697982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 563.226 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.06667 570 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529090 -3.5501539 -3.5465447 -3.5438458 -3.5420618 -3.5414427 -2.9730121 -2.9728868 -2.1771382 -2.1770736 -2.1767906 -2.1767786 -2.1759758 -2.1759674 -2.1758117 -2.1757829 -2.1746952 -2.1746743 -0.4183396 -0.3760374 0.0449375 0.0619584 0.1051864 0.1461268 0.1654554 0.2040201 0.2144672 0.2376340 0.2543072 0.2725249 0.3057586 0.3175370 0.3875343 0.4073660 0.4146850 0.4276495 0.6859491 0.7271312 0.7738590 0.8532091 0.9233580 1.0001005 1.0372503 1.0463528 1.1043539 1.1404820 1.1715153 1.2403996 1.3023243 1.3399098 1.4162805 1.4614174 1.5334747 1.5549756 1.5983830 1.6815182 1.6932957 1.7242084 1.7478512 1.8528438 1.8874449 1.9454681 1.9854451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.13333 571 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529103 -3.5501542 -3.5465446 -3.5438456 -3.5420604 -3.5414433 -2.9730119 -2.9728870 -2.1771360 -2.1770827 -2.1767972 -2.1767818 -2.1759855 -2.1759719 -2.1758183 -2.1757885 -2.1746939 -2.1746826 -0.4175994 -0.3769686 0.0445952 0.0635810 0.1040932 0.1475443 0.1628166 0.2043095 0.2148085 0.2374458 0.2548078 0.2729991 0.3057582 0.3175146 0.3802183 0.4069881 0.4174783 0.4357084 0.6964042 0.7202053 0.7633758 0.8762680 0.8853595 1.0034061 1.0388317 1.0718684 1.0971798 1.1374345 1.1697181 1.2100902 1.3301231 1.3582923 1.3934640 1.4513253 1.5294554 1.5678216 1.6027688 1.7051065 1.7145154 1.7435822 1.7617696 1.8318297 1.8656008 1.9470291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1131.167 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.030 185.381 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.32000 0.20000 572 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529102 -3.5501538 -3.5465444 -3.5438462 -3.5420603 -3.5414440 -2.9730115 -2.9728873 -2.1771349 -2.1770723 -2.1768016 -2.1767653 -2.1759801 -2.1759610 -2.1758129 -2.1757901 -2.1746971 -2.1746789 -0.4164444 -0.3784032 0.0441028 0.0660903 0.1027054 0.1493699 0.1588751 0.2046564 0.2151943 0.2374177 0.2555482 0.2735374 0.3057595 0.3174746 0.3724275 0.4061920 0.4211286 0.4462516 0.6981626 0.7177517 0.7636704 0.8507451 0.9022691 0.9924712 1.0350278 1.0772144 1.0958334 1.1503693 1.1766983 1.1849707 1.3475452 1.3676259 1.3766481 1.4385734 1.5327830 1.5964172 1.6103628 1.7183638 1.7299139 1.7637443 1.7940561 1.8052662 1.8669655 1.9457493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 682.291 Mflops Seclr4(Backtransform (CPU)) : 0.040 141.278 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.26667 573 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529102 -3.5501538 -3.5465447 -3.5438459 -3.5420599 -3.5414447 -2.9730112 -2.9728876 -2.1771352 -2.1770730 -2.1768007 -2.1767659 -2.1759711 -2.1759689 -2.1758198 -2.1757831 -2.1747081 -2.1746739 -0.4150037 -0.3801645 0.0435465 0.0691716 0.1014398 0.1503409 0.1549853 0.2049531 0.2154257 0.2377473 0.2564017 0.2739520 0.3057566 0.3174405 0.3653426 0.4061464 0.4241543 0.4584743 0.6762484 0.7374695 0.7731752 0.8233622 0.9201755 0.9819787 1.0253285 1.0579378 1.0960878 1.1615502 1.1708998 1.2137106 1.3076944 1.3675314 1.4136300 1.4267300 1.5461080 1.6031757 1.6470099 1.7122820 1.7288140 1.7607008 1.8167570 1.8536881 1.8671016 1.9414633 1.9969431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.33333 574 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529107 -3.5501537 -3.5465445 -3.5438460 -3.5420611 -3.5414450 -2.9730108 -2.9728879 -2.1771391 -2.1770690 -2.1768004 -2.1767680 -2.1759736 -2.1759674 -2.1758209 -2.1757947 -2.1747127 -2.1746857 -0.4134790 -0.3819955 0.0430209 0.0723439 0.1006155 0.1470995 0.1548635 0.2051534 0.2154134 0.2384284 0.2572231 0.2741381 0.3057551 0.3173936 0.3596034 0.4067332 0.4263601 0.4714764 0.6528654 0.7573935 0.7902526 0.8041522 0.9188523 0.9860720 0.9943072 1.0556104 1.0962004 1.1633203 1.1659779 1.2573859 1.2714771 1.3647883 1.4126778 1.4531253 1.5634811 1.6009331 1.6797314 1.6981831 1.7086481 1.7958968 1.8427310 1.8624609 1.8828108 1.9364881 1.9784549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.40000 575 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529108 -3.5501536 -3.5465432 -3.5438457 -3.5420607 -3.5414450 -2.9730105 -2.9728882 -2.1771345 -2.1770699 -2.1768024 -2.1767510 -2.1759610 -2.1759473 -2.1758540 -2.1757884 -2.1747111 -2.1746914 -0.4121546 -0.3835583 0.0426132 0.0749812 0.1003517 0.1428000 0.1560317 0.2052608 0.2152534 0.2391980 0.2578711 0.2741498 0.3057536 0.3173756 0.3556008 0.4075150 0.4277874 0.4835233 0.6328777 0.7711880 0.7886781 0.8202606 0.9055126 0.9557734 0.9973094 1.0616301 1.1038856 1.1614761 1.1651130 1.2210547 1.3181672 1.3616631 1.4041144 1.4766813 1.5727899 1.5945533 1.6744114 1.6911315 1.7425197 1.8192903 1.8371570 1.8674878 1.8852458 1.9372794 1.9681486 1.9972559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1628.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.010 559.465 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.32000 0.46667 576 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529106 -3.5501532 -3.5465425 -3.5438457 -3.5420602 -3.5414441 -2.9730103 -2.9728883 -2.1771296 -2.1770640 -2.1767969 -2.1767466 -2.1759635 -2.1759148 -2.1758459 -2.1757949 -2.1746987 -2.1746836 -0.4113654 -0.3844776 0.0423923 0.0764750 0.1004224 0.1401184 0.1567509 0.2053064 0.2151123 0.2397056 0.2582289 0.2741039 0.3057550 0.3173614 0.3535511 0.4080441 0.4284962 0.4913612 0.6207807 0.7755940 0.7858633 0.8491073 0.8916841 0.9251272 1.0036954 1.0654599 1.1222892 1.1558120 1.1615986 1.1943842 1.3560786 1.3597596 1.3992343 1.4786218 1.5704090 1.5932381 1.6828736 1.6900316 1.7617015 1.8078322 1.8530997 1.8658733 1.8863875 1.9316613 1.9467085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 679.864 Mflops Seclr4(Backtransform (CPU)) : 0.040 143.171 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.00000 577 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528630 -3.5506707 -3.5460475 -3.5439051 -3.5419966 -3.5415064 -2.9729955 -2.9728958 -2.1771282 -2.1770825 -2.1768044 -2.1768035 -2.1759991 -2.1759766 -2.1758034 -2.1757838 -2.1746915 -2.1746828 -0.4098837 -0.3749538 0.0387800 0.0496426 0.1178229 0.1524542 0.1687957 0.2004522 0.2183805 0.2307587 0.2514108 0.2685527 0.3031657 0.3179272 0.3808659 0.3964391 0.4104029 0.4203512 0.6824033 0.7186217 0.7658296 0.8155392 0.9792838 0.9922835 1.0394339 1.0564403 1.1183914 1.1521099 1.1946756 1.2379653 1.3251585 1.3436455 1.4253200 1.4896915 1.5245600 1.5741889 1.5962012 1.6338937 1.7292986 1.7326643 1.7602513 1.8001256 1.9119959 1.9432667 1.9936377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.684 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.06667 578 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528622 -3.5506712 -3.5460474 -3.5439049 -3.5419974 -3.5415047 -2.9729954 -2.9728958 -2.1771257 -2.1770778 -2.1768043 -2.1768036 -2.1759919 -2.1759830 -2.1758029 -2.1757988 -2.1747005 -2.1746828 -0.4096667 -0.3752082 0.0386996 0.0501146 0.1172142 0.1528654 0.1678902 0.2007019 0.2184651 0.2307055 0.2515863 0.2686045 0.3031663 0.3178871 0.3781799 0.3963201 0.4129733 0.4222544 0.6845351 0.7177221 0.7589264 0.8272966 0.9410388 1.0218622 1.0471182 1.0503382 1.1150552 1.1524587 1.1964204 1.2348151 1.3198482 1.3579891 1.4125361 1.4842177 1.5324351 1.5677018 1.6004627 1.6579100 1.7319051 1.7387920 1.7589144 1.8024243 1.8931215 1.9455956 1.9968394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 960.000 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.36000 0.13333 579 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528619 -3.5506711 -3.5460473 -3.5439044 -3.5419956 -3.5415047 -2.9729952 -2.9728960 -2.1771227 -2.1770777 -2.1768028 -2.1767868 -2.1759819 -2.1759759 -2.1758060 -2.1757903 -2.1746925 -2.1746786 -0.4090361 -0.3759430 0.0384820 0.0514637 0.1156385 0.1537254 0.1655047 0.2013389 0.2186962 0.2306187 0.2520627 0.2687326 0.3031679 0.3177684 0.3722653 0.3961667 0.4180925 0.4281278 0.6895754 0.7116544 0.7539079 0.8509838 0.8998384 1.0173928 1.0404408 1.0759166 1.1181015 1.1472524 1.2002171 1.2250200 1.3327264 1.3726774 1.3807133 1.4731024 1.5442535 1.5762311 1.6093643 1.7038100 1.7406236 1.7547977 1.7582158 1.8081845 1.8549223 1.9432018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.3 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.20000 580 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528624 -3.5506706 -3.5460469 -3.5439042 -3.5419956 -3.5415051 -2.9729950 -2.9728962 -2.1771202 -2.1770766 -2.1768082 -2.1767801 -2.1759894 -2.1759779 -2.1758237 -2.1757902 -2.1746881 -2.1746734 -0.4080532 -0.3770797 0.0381823 0.0535127 0.1136395 0.1537563 0.1629101 0.2021331 0.2189846 0.2306339 0.2527762 0.2687977 0.3031645 0.3176011 0.3657312 0.3963121 0.4229100 0.4376739 0.6858790 0.7087734 0.7614775 0.8635945 0.8768618 0.9942913 1.0358163 1.0844679 1.1109216 1.1683424 1.2049198 1.2163298 1.3342169 1.3693520 1.3805202 1.4592969 1.5560554 1.6008873 1.6249403 1.7303942 1.7558207 1.7757842 1.7785381 1.8134803 1.8199201 1.9337561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.26667 581 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528624 -3.5506705 -3.5460471 -3.5439038 -3.5419958 -3.5415065 -2.9729947 -2.9728965 -2.1771196 -2.1770740 -2.1768095 -2.1767793 -2.1759941 -2.1759790 -2.1758297 -2.1757861 -2.1747065 -2.1746769 -0.4068286 -0.3784809 0.0378608 0.0559815 0.1117737 0.1511052 0.1621650 0.2028613 0.2192046 0.2309045 0.2535915 0.2687255 0.3031573 0.3174238 0.3598111 0.3968316 0.4268755 0.4496311 0.6675824 0.7194140 0.7775976 0.8343492 0.8974108 0.9742244 1.0258683 1.0793693 1.0919012 1.1946137 1.2115855 1.2275261 1.2953663 1.3802232 1.4093769 1.4455681 1.5728832 1.6143974 1.6570131 1.7257151 1.7413872 1.7957771 1.8172082 1.8229192 1.8341627 1.9182043 1.9699183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.33333 582 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528618 -3.5506703 -3.5460458 -3.5439041 -3.5419963 -3.5415062 -2.9729944 -2.9728967 -2.1771214 -2.1770656 -2.1767998 -2.1767573 -2.1759758 -2.1759638 -2.1758236 -2.1757956 -2.1747055 -2.1746807 -0.4055334 -0.3799447 0.0375691 0.0584856 0.1104312 0.1466440 0.1628831 0.2034075 0.2192757 0.2314436 0.2543838 0.2685149 0.3031458 0.3172638 0.3550803 0.3975656 0.4299197 0.4625789 0.6475760 0.7330020 0.7942074 0.8180353 0.8992867 0.9733365 1.0017065 1.0716043 1.0867829 1.1904970 1.2091806 1.2476224 1.2924667 1.3781139 1.4307895 1.4517380 1.5930763 1.6188631 1.6788452 1.7081578 1.7295431 1.8122435 1.8293672 1.8566089 1.8645576 1.9015317 1.9455613 1.9984206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.40000 583 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528626 -3.5506700 -3.5460455 -3.5439039 -3.5419958 -3.5415061 -2.9729941 -2.9728969 -2.1771238 -2.1770605 -2.1768023 -2.1767564 -2.1759673 -2.1759543 -2.1758184 -2.1757925 -2.1747049 -2.1746791 -0.4044088 -0.3812006 0.0373474 0.0605533 0.1097472 0.1424273 0.1637499 0.2037384 0.2192342 0.2320485 0.2550012 0.2682569 0.3031392 0.3171665 0.3518099 0.3982532 0.4319632 0.4744653 0.6303830 0.7457841 0.7897429 0.8343163 0.8857765 0.9652634 0.9918833 1.0729894 1.0869805 1.1687804 1.2086857 1.2349606 1.3394355 1.3756179 1.4222480 1.4796468 1.6070063 1.6173018 1.6678286 1.7067909 1.7446536 1.8060073 1.8375704 1.8541546 1.8874061 1.9136635 1.9621632 1.9820989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 633.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.36000 0.46667 584 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528628 -3.5506696 -3.5460456 -3.5439036 -3.5419955 -3.5415062 -2.9729940 -2.9728970 -2.1771159 -2.1770598 -2.1768062 -2.1767547 -2.1759766 -2.1759378 -2.1758495 -2.1757912 -2.1746985 -2.1746839 -0.4037391 -0.3819422 0.0372278 0.0617313 0.1095522 0.1398727 0.1642653 0.2038884 0.2191778 0.2324487 0.2553387 0.2680779 0.3031355 0.3171146 0.3501394 0.3986646 0.4329887 0.4820380 0.6199899 0.7539859 0.7835533 0.8585869 0.8728975 0.9380213 1.0032032 1.0758497 1.0948434 1.1426566 1.2087727 1.2305963 1.3732052 1.3787705 1.4161786 1.4867931 1.6043206 1.6159996 1.6835420 1.7013595 1.7427990 1.7994605 1.8360112 1.8452282 1.9120987 1.9400803 1.9632402 1.9757485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.030 186.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.00000 585 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5527425 -3.5511501 -3.5455846 -3.5440314 -3.5419277 -3.5415723 -2.9729787 -2.9729064 -2.1771068 -2.1770843 -2.1768081 -2.1767823 -2.1760015 -2.1759735 -2.1757847 -2.1757805 -2.1746946 -2.1746745 -0.4014041 -0.3755055 0.0331349 0.0397238 0.1306073 0.1580483 0.1711718 0.1954895 0.2218835 0.2255815 0.2508856 0.2646074 0.3018539 0.3175374 0.3727471 0.3828560 0.4106001 0.4175468 0.6871102 0.7119972 0.7529865 0.7911684 1.0022251 1.0081280 1.0483088 1.0617062 1.1085239 1.1448389 1.2279551 1.2316240 1.3591135 1.3738536 1.4190137 1.5124087 1.5250271 1.5824687 1.5961440 1.6109846 1.7054389 1.7613859 1.7699388 1.7800875 1.8899226 1.9881131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 812.060 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.40000 0.06667 586 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527425 -3.5511505 -3.5455852 -3.5440316 -3.5419285 -3.5415719 -2.9729787 -2.9729064 -2.1771089 -2.1770857 -2.1768105 -2.1767942 -2.1760002 -2.1759832 -2.1758027 -2.1757867 -2.1746905 -2.1746879 -0.4012340 -0.3756855 0.0330963 0.0401036 0.1297620 0.1580640 0.1705535 0.1959479 0.2219210 0.2255661 0.2510071 0.2645690 0.3018604 0.3174370 0.3707247 0.3831999 0.4129756 0.4191411 0.6864927 0.7111435 0.7486903 0.8030520 0.9597683 1.0405679 1.0455749 1.0580000 1.1084996 1.1581415 1.2186054 1.2367108 1.3510046 1.3840880 1.4034905 1.5057557 1.5399048 1.5762005 1.6007815 1.6361690 1.7062685 1.7573748 1.7733748 1.7861605 1.8836888 1.9734172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 664.413 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.865 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.13333 587 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527421 -3.5511506 -3.5455856 -3.5440316 -3.5419273 -3.5415710 -2.9729785 -2.9729065 -2.1771105 -2.1770873 -2.1768154 -2.1767958 -2.1760005 -2.1759869 -2.1758097 -2.1758016 -2.1746967 -2.1746685 -0.4007394 -0.3762060 0.0330092 0.0411813 0.1275809 0.1573890 0.1694396 0.1971080 0.2220415 0.2255393 0.2513630 0.2644567 0.3018755 0.3171789 0.3662074 0.3838175 0.4185964 0.4240518 0.6850543 0.7038951 0.7518463 0.8264339 0.9171295 1.0140220 1.0447025 1.0781618 1.1302942 1.1635751 1.2155769 1.2393964 1.3496805 1.3698780 1.3940887 1.4956260 1.5611485 1.5854433 1.6137824 1.6812074 1.7105884 1.7526961 1.7783351 1.8007875 1.8662463 1.9465387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.20000 588 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527411 -3.5511505 -3.5455849 -3.5440307 -3.5419271 -3.5415708 -2.9729783 -2.9729067 -2.1771123 -2.1770731 -2.1768084 -2.1767789 -2.1759857 -2.1759685 -2.1758188 -2.1757874 -2.1746889 -2.1746662 -0.3999704 -0.3770138 0.0329185 0.0427955 0.1247961 0.1547770 0.1691921 0.1985480 0.2222332 0.2255473 0.2518943 0.2642202 0.3018958 0.3168451 0.3611896 0.3844880 0.4245917 0.4326439 0.6779565 0.6980695 0.7665603 0.8520011 0.8797070 0.9807535 1.0423901 1.0823284 1.1326035 1.1837414 1.2212422 1.2413859 1.3310691 1.3699138 1.3984426 1.4823267 1.5778721 1.6105850 1.6361646 1.7050117 1.7391898 1.7544921 1.7836947 1.8094852 1.8537762 1.9205820 1.9928523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.262 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.26667 589 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527415 -3.5511500 -3.5455849 -3.5440305 -3.5419275 -3.5415724 -2.9729781 -2.9729069 -2.1771104 -2.1770697 -2.1768074 -2.1767824 -2.1760009 -2.1759793 -2.1758289 -2.1757945 -2.1747060 -2.1746821 -0.3990139 -0.3780150 0.0328488 0.0447156 0.1220983 0.1504578 0.1698962 0.1999153 0.2224127 0.2256682 0.2525048 0.2638576 0.3019068 0.3165058 0.3566653 0.3851888 0.4298129 0.4438762 0.6628594 0.7021359 0.7863556 0.8485184 0.8748649 0.9550004 1.0344927 1.0818310 1.1045491 1.2069210 1.2347853 1.2461151 1.3082919 1.3937951 1.4080519 1.4680260 1.5967717 1.6289380 1.6665033 1.7071333 1.7409503 1.7762012 1.8008281 1.8121531 1.8738681 1.8955604 1.9459192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.961 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.33333 590 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527415 -3.5511499 -3.5455845 -3.5440306 -3.5419274 -3.5415722 -2.9729779 -2.9729070 -2.1771056 -2.1770700 -2.1768086 -2.1767857 -2.1759912 -2.1759739 -2.1758290 -2.1757982 -2.1747033 -2.1746737 -0.3980045 -0.3790666 0.0328071 0.0466415 0.1199689 0.1456804 0.1708579 0.2010097 0.2225033 0.2259562 0.2531043 0.2634371 0.3019101 0.3162314 0.3530709 0.3858575 0.4340207 0.4559404 0.6470256 0.7106228 0.8003968 0.8351281 0.8789737 0.9514849 1.0150551 1.0786695 1.0868598 1.1809305 1.2475241 1.2658159 1.3190228 1.3968338 1.4441539 1.4547245 1.6186630 1.6382994 1.6827500 1.6981350 1.7368123 1.7712224 1.8259120 1.8406912 1.8699212 1.9082983 1.9192185 1.9959706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 579.846 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.40000 591 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527416 -3.5511495 -3.5455845 -3.5440305 -3.5419281 -3.5415723 -2.9729777 -2.9729072 -2.1771040 -2.1770654 -2.1768095 -2.1767637 -2.1759991 -2.1759721 -2.1758325 -2.1758051 -2.1747068 -2.1746929 -0.3971299 -0.3799747 0.0327877 0.0482221 0.1186334 0.1416067 0.1716444 0.2017458 0.2225060 0.2263168 0.2535723 0.2630517 0.3019089 0.3160517 0.3506001 0.3863887 0.4369431 0.4666571 0.6338203 0.7201519 0.7941538 0.8479490 0.8703029 0.9651665 0.9898632 1.0727599 1.0835939 1.1496373 1.2497642 1.2687566 1.3618118 1.3979039 1.4428724 1.4777983 1.6345786 1.6418207 1.6626174 1.7045310 1.7468947 1.7645483 1.8205529 1.8282661 1.8847274 1.9361559 1.9498526 1.9747306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.40000 0.46667 592 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5527423 -3.5511488 -3.5455846 -3.5440299 -3.5419270 -3.5415725 -2.9729776 -2.9729072 -2.1771052 -2.1770647 -2.1768104 -2.1767630 -2.1759877 -2.1759675 -2.1758340 -2.1757922 -2.1746993 -2.1746878 -0.3966092 -0.3805133 0.0327808 0.0491187 0.1180516 0.1392302 0.1720739 0.2021066 0.2224849 0.2265635 0.2538308 0.2628265 0.3019081 0.3159782 0.3493432 0.3866841 0.4384244 0.4732211 0.6260492 0.7268837 0.7872990 0.8481529 0.8816610 0.9522119 0.9936568 1.0687312 1.0844619 1.1267653 1.2510221 1.2679224 1.3964992 1.4018971 1.4338876 1.4927243 1.6299970 1.6350205 1.6769226 1.7064765 1.7428216 1.7613265 1.7987311 1.8212972 1.9161808 1.9498906 1.9735701 1.9815918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.030 184.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.44000 0.00000 593 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5525510 -3.5515846 -3.5451659 -3.5442240 -3.5418567 -3.5416414 -2.9729623 -2.9729184 -2.1770937 -2.1770835 -2.1768098 -2.1767850 -2.1760055 -2.1759833 -2.1757922 -2.1757894 -2.1747084 -2.1746717 -0.3935718 -0.3776182 0.0290367 0.0324632 0.1429728 0.1610311 0.1736784 0.1888660 0.2232651 0.2239050 0.2519611 0.2607993 0.3028218 0.3154933 0.3670818 0.3717735 0.4113489 0.4153621 0.6944646 0.7080682 0.7449418 0.7697647 1.0236319 1.0237449 1.0564914 1.0628824 1.0946042 1.1256627 1.2364882 1.2488604 1.3870644 1.4100820 1.4221341 1.5307126 1.5334172 1.5873624 1.5924183 1.5998097 1.6362719 1.7252423 1.7930942 1.8150358 1.9161362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.931 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.44000 0.06667 594 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525509 -3.5515846 -3.5451655 -3.5442238 -3.5418573 -3.5416411 -2.9729622 -2.9729184 -2.1770960 -2.1770831 -2.1768091 -2.1767769 -2.1759986 -2.1759851 -2.1758061 -2.1757890 -2.1746893 -2.1746829 -0.3934579 -0.3777201 0.0290559 0.0327495 0.1418215 0.1603090 0.1737163 0.1896371 0.2231971 0.2239712 0.2520199 0.2607173 0.3028347 0.3153732 0.3656529 0.3721421 0.4135080 0.4170461 0.6903605 0.7058879 0.7455689 0.7814941 0.9792676 1.0346616 1.0548152 1.0664900 1.1053499 1.1484447 1.2264472 1.2494573 1.3803901 1.3968212 1.4242563 1.5291024 1.5507564 1.5831697 1.5965965 1.6188613 1.6397033 1.7230422 1.7936813 1.8187747 1.9133311 1.9972337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.010 556.142 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.44000 0.13333 595 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525502 -3.5515850 -3.5451655 -3.5442241 -3.5418558 -3.5416400 -2.9729622 -2.9729185 -2.1771018 -2.1770845 -2.1768078 -2.1767856 -2.1759857 -2.1759782 -2.1758019 -2.1757965 -2.1746791 -2.1746685 -0.3931274 -0.3780160 0.0291329 0.0335560 0.1389018 0.1577687 0.1743341 0.1914720 0.2230788 0.2240813 0.2521834 0.2604942 0.3028659 0.3150674 0.3625630 0.3726809 0.4191260 0.4219384 0.6835002 0.6961591 0.7573309 0.8041207 0.9360947 0.9973698 1.0542722 1.0765614 1.1440156 1.1768644 1.2126527 1.2443674 1.3680219 1.3722762 1.4284658 1.5262842 1.5756564 1.5949475 1.6100087 1.6363190 1.6681710 1.7185115 1.7954757 1.8256357 1.9067994 1.9642368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.44000 0.20000 596 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525499 -3.5515851 -3.5451655 -3.5442241 -3.5418561 -3.5416400 -2.9729620 -2.9729186 -2.1770985 -2.1770836 -2.1768121 -2.1767845 -2.1759897 -2.1759718 -2.1758176 -2.1758006 -2.1746914 -2.1746692 -0.3926153 -0.3784774 0.0292860 0.0347526 0.1352014 0.1535560 0.1756544 0.1936168 0.2230192 0.2241511 0.2524318 0.2601334 0.3029061 0.3146677 0.3591353 0.3731289 0.4259980 0.4299687 0.6745574 0.6879985 0.7769102 0.8292843 0.8977620 0.9605577 1.0519291 1.0774513 1.1546711 1.1985241 1.2184145 1.2434314 1.3442730 1.3731402 1.4323953 1.5169359 1.5919037 1.6184975 1.6361360 1.6447457 1.7122417 1.7243282 1.7969253 1.8243852 1.9055000 1.9317348 1.9779174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 894.728 Mflops Seclr4(Backtransform (CPU)) : 0.030 192.163 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.44000 0.26667 597 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525497 -3.5515850 -3.5451663 -3.5442242 -3.5418570 -3.5416408 -2.9729619 -2.9729187 -2.1770998 -2.1770892 -2.1768161 -2.1768010 -2.1759932 -2.1759843 -2.1758252 -2.1758101 -2.1746999 -2.1746879 -0.3919814 -0.3790537 0.0295030 0.0361664 0.1315446 0.1485872 0.1771482 0.1956112 0.2230479 0.2241669 0.2527256 0.2596920 0.3029374 0.3142831 0.3560426 0.3735218 0.4325738 0.4402144 0.6626195 0.6871399 0.7984031 0.8498319 0.8692418 0.9323725 1.0455446 1.0753367 1.1249584 1.1919985 1.2476056 1.2630401 1.3347693 1.3884474 1.4384546 1.5046589 1.6066530 1.6392492 1.6511428 1.6585499 1.7275413 1.7720207 1.7907931 1.8206933 1.8983439 1.9174642 1.9370890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 615.125 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.44000 0.33333 598 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525501 -3.5515845 -3.5451663 -3.5442239 -3.5418566 -3.5416415 -2.9729618 -2.9729188 -2.1770996 -2.1770797 -2.1768210 -2.1767953 -2.1760004 -2.1759867 -2.1758298 -2.1758007 -2.1747030 -2.1746911 -0.3913155 -0.3796644 0.0297422 0.0375763 0.1284992 0.1437847 0.1784353 0.1972248 0.2231512 0.2241471 0.2530281 0.2592479 0.3029550 0.3139889 0.3535918 0.3738624 0.4381907 0.4508328 0.6514467 0.6907409 0.8097795 0.8481494 0.8659722 0.9274397 1.0299599 1.0694592 1.1025101 1.1597519 1.2714891 1.2820598 1.3489098 1.4122577 1.4506645 1.4926085 1.6205134 1.6457617 1.6598952 1.6712940 1.7291024 1.7856207 1.8022482 1.8440802 1.8628532 1.9052351 1.9483042 1.9770647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1112.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 690.062 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.44000 0.40000 599 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525500 -3.5515844 -3.5451659 -3.5442240 -3.5418570 -3.5416414 -2.9729617 -2.9729189 -2.1770995 -2.1770750 -2.1768212 -2.1767980 -2.1760064 -2.1759983 -2.1758262 -2.1758067 -2.1747005 -2.1746950 -0.3907408 -0.3801959 0.0299471 0.0387268 0.1264032 0.1399554 0.1793427 0.1983423 0.2232771 0.2241145 0.2532739 0.2588867 0.3029627 0.3137948 0.3519132 0.3741169 0.4422479 0.4598147 0.6428908 0.6962553 0.8017823 0.8407300 0.8795522 0.9460024 1.0045421 1.0581713 1.0936912 1.1312927 1.2770747 1.2891287 1.3869113 1.4296295 1.4636053 1.4903798 1.6275554 1.6382151 1.6645336 1.6791436 1.7253588 1.7842142 1.7985020 1.8258030 1.8841357 1.9221401 1.9527883 1.9769697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.44000 0.46667 600 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5525497 -3.5515833 -3.5451659 -3.5442239 -3.5418561 -3.5416418 -2.9729616 -2.9729189 -2.1770923 -2.1770714 -2.1768168 -2.1767850 -2.1759969 -2.1759830 -2.1758150 -2.1757921 -2.1746966 -2.1746923 -0.3903996 -0.3805130 0.0300655 0.0393779 0.1253710 0.1378050 0.1798068 0.1989091 0.2233687 0.2240924 0.2534140 0.2586849 0.3029684 0.3137149 0.3510592 0.3742567 0.4443578 0.4650697 0.6381700 0.7005388 0.7941123 0.8312047 0.9018231 0.9593203 0.9866865 1.0441616 1.0919557 1.1152271 1.2795695 1.2889276 1.4222101 1.4397947 1.4555986 1.5036790 1.6188058 1.6394178 1.6592832 1.6796740 1.7420096 1.7712900 1.7892680 1.8020295 1.9172770 1.9296309 1.9572126 1.9969354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.00000 601 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5522907 -3.5519669 -3.5447946 -3.5444801 -3.5417840 -3.5417121 -2.9729466 -2.9729319 -2.1770930 -2.1770887 -2.1767920 -2.1767891 -2.1759866 -2.1759752 -2.1757892 -2.1757803 -2.1746841 -2.1746776 -0.3867908 -0.3813994 0.0272377 0.0282862 0.1534869 0.1599061 0.1768765 0.1819453 0.2233360 0.2241101 0.2542200 0.2572796 0.3064049 0.3113715 0.3643335 0.3655093 0.4123655 0.4136730 0.7014467 0.7054662 0.7442438 0.7531202 1.0370317 1.0384116 1.0610542 1.0612532 1.0894745 1.1038022 1.2458136 1.2525703 1.4020387 1.4074245 1.4817060 1.5378850 1.5417190 1.5506885 1.5907998 1.5946670 1.6257911 1.6717509 1.8186914 1.8293245 1.9693278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.030 182.391 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.06667 602 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522908 -3.5519668 -3.5447951 -3.5444799 -3.5417845 -3.5417122 -2.9729466 -2.9729319 -2.1770974 -2.1770847 -2.1768013 -2.1767895 -2.1759946 -2.1759830 -2.1757859 -2.1757835 -2.1746873 -2.1746840 -0.3867418 -0.3814240 0.0273346 0.0284748 0.1520226 0.1585094 0.1776230 0.1829589 0.2233037 0.2241094 0.2542043 0.2572026 0.3063921 0.3113016 0.3635779 0.3654583 0.4143578 0.4155122 0.6951598 0.7005071 0.7509879 0.7636506 0.9990445 1.0181387 1.0640876 1.0689037 1.1137374 1.1307859 1.2379529 1.2482555 1.3932486 1.3955899 1.4824199 1.5471954 1.5508392 1.5593394 1.5931368 1.6004196 1.6312094 1.6711959 1.8190386 1.8308554 1.9666377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.030 185.381 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.13333 603 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522904 -3.5519668 -3.5447957 -3.5444802 -3.5417835 -3.5417113 -2.9729465 -2.9729319 -2.1770938 -2.1770860 -2.1768068 -2.1768002 -2.1759911 -2.1759787 -2.1757988 -2.1757976 -2.1746777 -2.1746748 -0.3866021 -0.3814958 0.0276208 0.0290108 0.1484057 0.1548600 0.1795093 0.1852440 0.2232283 0.2240929 0.2541605 0.2570087 0.3063635 0.3111076 0.3619270 0.3651236 0.4197886 0.4206723 0.6850759 0.6895156 0.7687597 0.7846731 0.9562948 0.9771144 1.0635994 1.0713426 1.1598574 1.1743295 1.2188262 1.2339098 1.3740446 1.3780794 1.4844356 1.5504965 1.5643058 1.5866996 1.6062900 1.6122957 1.6552319 1.6737426 1.8195959 1.8331418 1.9578964 1.9829124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 790.113 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.48000 0.20000 604 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522905 -3.5519675 -3.5447962 -3.5444803 -3.5417840 -3.5417114 -2.9729465 -2.9729319 -2.1770979 -2.1770905 -2.1768127 -2.1768101 -2.1759983 -2.1759863 -2.1758193 -2.1758052 -2.1746892 -2.1746785 -0.3863877 -0.3816110 0.0280723 0.0298152 0.1438773 0.1500490 0.1817612 0.1877790 0.2231369 0.2240570 0.2541001 0.2567196 0.3063246 0.3108612 0.3600526 0.3646301 0.4272019 0.4283983 0.6754384 0.6801374 0.7912550 0.8088759 0.9176782 0.9388971 1.0615987 1.0703399 1.1770343 1.1975696 1.2185311 1.2325024 1.3586802 1.3691721 1.4880204 1.5537889 1.5638112 1.6057113 1.6254615 1.6274276 1.6929034 1.7012325 1.8180531 1.8305775 1.9423001 1.9552382 1.9744698 1.9961335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 607 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 607 2 allocate phsc 0.0 MB dimensions 607 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7454.951 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1597.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 634.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 294.759 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.26667 605 MATRIX SIZE 607 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522908 -3.5519674 -3.5447963 -3.5444804 -3.5417848 -3.5417125 -2.9729464 -2.9729319 -2.1770978 -2.1770919 -2.1768172 -2.1768106 -2.1760007 -2.1759974 -2.1758270 -2.1758251 -2.1746976 -2.1746961 -0.3861260 -0.3817588 0.0286286 0.0307713 0.1393443 0.1450197 0.1838305 0.1900562 0.2230619 0.2240052 0.2540544 0.2563965 0.3062829 0.3106246 0.3583496 0.3641601 0.4350975 0.4375249 0.6668369 0.6751753 0.8133671 0.8308924 0.8880765 0.9096189 1.0566172 1.0667391 1.1468700 1.1697498 1.2589462 1.2654112 1.3565479 1.3741511 1.4935824 1.5544063 1.5597482 1.6091328 1.6424319 1.6454460 1.7324533 1.7496863 1.8097231 1.8233688 1.9162689 1.9390679 1.9399840 1.9716750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 651.466 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.33333 606 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522902 -3.5519672 -3.5447962 -3.5444808 -3.5417852 -3.5417125 -2.9729464 -2.9729320 -2.1770927 -2.1770915 -2.1768187 -2.1767980 -2.1760075 -2.1760040 -2.1758336 -2.1758189 -2.1747125 -2.1746941 -0.3858550 -0.3819204 0.0291955 0.0317274 0.1354352 0.1404962 0.1854710 0.1918648 0.2230163 0.2239520 0.2540354 0.2561050 0.3062470 0.3104387 0.3570019 0.3637966 0.4423172 0.4464517 0.6605699 0.6738698 0.8221659 0.8368719 0.8810448 0.9034998 1.0447311 1.0581446 1.1195685 1.1386654 1.2834197 1.2870656 1.3753491 1.3977334 1.5009920 1.5440575 1.5658240 1.6012252 1.6609417 1.6632066 1.7489357 1.7747679 1.8093054 1.8320357 1.8887758 1.9157261 1.9361136 1.9509997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 628.213 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.40000 607 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522904 -3.5519658 -3.5447958 -3.5444804 -3.5417849 -3.5417126 -2.9729463 -2.9729320 -2.1770824 -2.1770757 -2.1768138 -2.1767966 -2.1760169 -2.1759985 -2.1758177 -2.1758060 -2.1746990 -2.1746930 -0.3856246 -0.3820653 0.0296634 0.0325071 0.1326027 0.1370699 0.1865923 0.1931100 0.2229999 0.2239069 0.2540352 0.2558826 0.3062239 0.3103213 0.3560855 0.3635575 0.4477853 0.4536019 0.6568694 0.6749185 0.8124415 0.8257735 0.9003866 0.9231707 1.0227281 1.0411887 1.1043969 1.1165008 1.2907704 1.2947977 1.4109170 1.4300935 1.5071379 1.5366549 1.5708361 1.5929779 1.6673719 1.6697100 1.7433078 1.7698465 1.8150301 1.8341707 1.8872948 1.9134808 1.9378807 1.9599261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7272.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.48000 0.46667 608 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5522893 -3.5519655 -3.5447960 -3.5444801 -3.5417845 -3.5417126 -2.9729463 -2.9729320 -2.1770728 -2.1770707 -2.1768120 -2.1767908 -2.1759968 -2.1759898 -2.1757996 -2.1757956 -2.1746922 -2.1746903 -0.3854894 -0.3821535 0.0299281 0.0329481 0.1311255 0.1352136 0.1871585 0.1937424 0.2229975 0.2238827 0.2540371 0.2557681 0.3062115 0.3102659 0.3556203 0.3634422 0.4507250 0.4575923 0.6552809 0.6763679 0.8038154 0.8162502 0.9236020 0.9448915 0.9999461 1.0208584 1.0992004 1.1066225 1.2930785 1.2957625 1.4413388 1.4533465 1.5046207 1.5390943 1.5687997 1.5931745 1.6563539 1.6616472 1.7562789 1.7759491 1.8015720 1.8080524 1.9018990 1.9086827 1.9651992 1.9849470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 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 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2328.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1612.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 665.348 Mflops Seclr4(Backtransform (CPU)) : 0.010 555.717 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.00000 609 MATRIX SIZE 594 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5530028 -3.5506852 -3.5460345 -3.5437669 -3.5420102 -3.5414910 -2.9729979 -2.9728925 -2.1771227 -2.1770640 -2.1767801 -2.1767782 -2.1759727 -2.1759619 -2.1757804 -2.1757763 -2.1746779 -2.1746599 -0.4103769 -0.3733376 0.0390351 0.0513233 0.1168498 0.1519269 0.1686835 0.2029641 0.2169710 0.2321560 0.2460189 0.2677828 0.3036836 0.3183659 0.3808897 0.4021070 0.4064600 0.4173537 0.6726267 0.7146140 0.7638947 0.8148613 0.9797643 0.9941558 1.0569197 1.0662489 1.1329748 1.1692025 1.1693332 1.2602994 1.2828317 1.3435660 1.4291927 1.4922759 1.5481559 1.5537835 1.5973057 1.6351002 1.7185301 1.7337871 1.7492336 1.8692082 1.9071886 1.9381870 1.9482389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 633.621 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.742 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.06667 610 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530036 -3.5506856 -3.5460344 -3.5437669 -3.5420114 -3.5414902 -2.9729979 -2.9728926 -2.1771232 -2.1770664 -2.1767908 -2.1767787 -2.1759858 -2.1759849 -2.1757942 -2.1757938 -2.1746925 -2.1746689 -0.4101502 -0.3736122 0.0390278 0.0519623 0.1159238 0.1526304 0.1675612 0.2030965 0.2171029 0.2320864 0.2462786 0.2678616 0.3036778 0.3183650 0.3778698 0.4014148 0.4087335 0.4200172 0.6767216 0.7126824 0.7566962 0.8265097 0.9405134 1.0318587 1.0509707 1.0701613 1.1270056 1.1657635 1.1704486 1.2447620 1.2957995 1.3581296 1.4158380 1.4892906 1.5420663 1.5582133 1.6014568 1.6545509 1.7243891 1.7405829 1.7485437 1.8702644 1.9041672 1.9082615 1.9721287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.13333 611 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530039 -3.5506860 -3.5460344 -3.5437666 -3.5420097 -3.5414906 -2.9729977 -2.9728927 -2.1771181 -2.1770699 -2.1767897 -2.1767862 -2.1759947 -2.1759847 -2.1758197 -2.1757886 -2.1746876 -2.1746800 -0.4094905 -0.3744052 0.0390134 0.0538298 0.1135079 0.1544338 0.1643418 0.2034392 0.2174489 0.2319907 0.2469675 0.2680783 0.3036613 0.3183727 0.3712155 0.4003520 0.4133101 0.4269115 0.6887569 0.7040099 0.7487924 0.8502894 0.8985774 1.0262446 1.0693323 1.0877550 1.1076959 1.1636081 1.1731876 1.2201962 1.3272264 1.3802205 1.3817677 1.4811944 1.5410550 1.5741991 1.6037025 1.6970797 1.7412220 1.7493823 1.7594551 1.8524867 1.8801247 1.9115425 1.9866232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.20000 612 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530051 -3.5506859 -3.5460342 -3.5437666 -3.5420098 -3.5414905 -2.9729974 -2.9728930 -2.1771195 -2.1770825 -2.1767972 -2.1767866 -2.1759927 -2.1759807 -2.1758221 -2.1757853 -2.1746901 -2.1746643 -0.4084616 -0.3756300 0.0389948 0.0567687 0.1103364 0.1567212 0.1594451 0.2038553 0.2178505 0.2320829 0.2479456 0.2682764 0.3036364 0.3183725 0.3637804 0.3998548 0.4178052 0.4367200 0.6871386 0.7080316 0.7495735 0.8616550 0.8768766 1.0039925 1.0742674 1.0745834 1.1132479 1.1766249 1.1823013 1.2036867 1.3348245 1.3709945 1.3931153 1.4700725 1.5504349 1.6040585 1.6048492 1.7215111 1.7670240 1.7743299 1.7870704 1.8041319 1.8832421 1.9172418 1.9861795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.26667 613 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530053 -3.5506847 -3.5460336 -3.5437664 -3.5420095 -3.5414922 -2.9729971 -2.9728933 -2.1771231 -2.1770646 -2.1767970 -2.1767685 -2.1759916 -2.1759829 -2.1758304 -2.1757989 -2.1747062 -2.1746670 -0.4071788 -0.3771379 0.0389791 0.0604867 0.1071007 0.1535256 0.1589766 0.2042302 0.2181194 0.2325414 0.2490120 0.2683552 0.3036095 0.3183765 0.3569522 0.4000139 0.4214330 0.4486218 0.6666380 0.7335377 0.7562294 0.8310680 0.9004049 0.9845343 1.0325901 1.0780390 1.1168574 1.1801185 1.1954316 1.2254037 1.2920982 1.3964412 1.4132088 1.4582780 1.5665338 1.6035683 1.6474313 1.7161632 1.7551590 1.7993062 1.8194402 1.8250288 1.8814908 1.9256893 1.9736532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.742 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.33333 614 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530053 -3.5506846 -3.5460335 -3.5437659 -3.5420099 -3.5414922 -2.9729968 -2.9728935 -2.1771213 -2.1770641 -2.1767929 -2.1767508 -2.1759893 -2.1759720 -2.1758263 -2.1757851 -2.1747031 -2.1746779 -0.4058206 -0.3787105 0.0389685 0.0644952 0.1042981 0.1474522 0.1608748 0.2044951 0.2181732 0.2333259 0.2499895 0.2682769 0.3035751 0.3183914 0.3514380 0.4005671 0.4240596 0.4615185 0.6461932 0.7640090 0.7655867 0.8076948 0.9099622 0.9804974 0.9875043 1.0823477 1.1136674 1.1831214 1.1918646 1.2359549 1.2911972 1.3948111 1.4477753 1.4529404 1.5847260 1.6013171 1.6956089 1.6958672 1.7238188 1.8347685 1.8520008 1.8524441 1.8754204 1.9357944 1.9635397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1764.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.40000 615 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530052 -3.5506844 -3.5460333 -3.5437658 -3.5420099 -3.5414922 -2.9729965 -2.9728937 -2.1771183 -2.1770602 -2.1767890 -2.1767500 -2.1759661 -2.1759600 -2.1758215 -2.1757903 -2.1747023 -2.1746766 -0.4046404 -0.3800580 0.0389637 0.0680506 0.1022620 0.1423071 0.1622317 0.2046432 0.2180890 0.2341538 0.2507294 0.2681159 0.3035471 0.3183964 0.3476085 0.4011810 0.4257367 0.4734161 0.6288129 0.7750075 0.7921559 0.7974978 0.9027540 0.9435751 0.9944883 1.0875509 1.1098067 1.1851021 1.1907516 1.2013214 1.3398433 1.3920031 1.4399934 1.4806395 1.5922755 1.5972216 1.6816288 1.7102248 1.7437383 1.8225009 1.8636030 1.8781927 1.8851402 1.9363280 1.9758006 1.9864831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.32000 0.46667 616 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530046 -3.5506843 -3.5460319 -3.5437661 -3.5420098 -3.5414922 -2.9729964 -2.9728938 -2.1771208 -2.1770518 -2.1767865 -2.1767491 -2.1759896 -2.1759352 -2.1758538 -2.1757940 -2.1747149 -2.1747004 -0.4039372 -0.3808526 0.0389628 0.0702065 0.1011965 0.1392869 0.1629369 0.2047106 0.2180033 0.2346834 0.2511252 0.2679860 0.3035240 0.3183948 0.3456585 0.4015759 0.4265431 0.4810244 0.6183174 0.7802928 0.7855076 0.8277794 0.8944314 0.9079250 1.0081958 1.0926391 1.1072979 1.1766408 1.1859090 1.1907189 1.3782426 1.3901333 1.4358591 1.4872501 1.5811019 1.6007039 1.6934750 1.7027254 1.7800071 1.7887171 1.8725461 1.8741262 1.9172112 1.9251818 1.9626637 1.9887485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.00000 617 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530232 -3.5511795 -3.5455607 -3.5437605 -3.5419554 -3.5415435 -2.9729834 -2.9728996 -2.1771054 -2.1770605 -2.1767943 -2.1767921 -2.1759933 -2.1759835 -2.1757997 -2.1757757 -2.1746756 -2.1746613 -0.4020721 -0.3718688 0.0328320 0.0412939 0.1291388 0.1585403 0.1708171 0.2013595 0.2199326 0.2261521 0.2415159 0.2628086 0.3019354 0.3190181 0.3711429 0.3882053 0.4065747 0.4135009 0.6687686 0.7038792 0.7485358 0.7894329 1.0013335 1.0096704 1.0762692 1.0820514 1.1420735 1.1852649 1.1869373 1.2438039 1.3017868 1.3666413 1.4216460 1.5212090 1.5459552 1.5718963 1.5978225 1.6122179 1.7400074 1.7588439 1.7608828 1.8296803 1.9098072 1.9246484 1.9685175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.06667 618 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530234 -3.5511798 -3.5455600 -3.5437605 -3.5419566 -3.5415417 -2.9729833 -2.9728996 -2.1771064 -2.1770655 -2.1767979 -2.1767755 -2.1759903 -2.1759885 -2.1757946 -2.1757890 -2.1746922 -2.1746686 -0.4018801 -0.3720879 0.0329117 0.0419044 0.1278177 0.1593028 0.1696080 0.2015697 0.2200492 0.2261315 0.2418039 0.2628138 0.3019220 0.3190045 0.3687305 0.3881772 0.4086126 0.4154922 0.6722509 0.7016337 0.7426847 0.8010812 0.9579220 1.0524782 1.0614815 1.0894367 1.1392196 1.1717785 1.1965979 1.2423584 1.3057346 1.3786876 1.4048548 1.5182705 1.5491784 1.5715896 1.6051495 1.6291229 1.7437186 1.7575287 1.7672520 1.8321437 1.8966953 1.9261102 1.9687535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 659.771 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.672 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.13333 619 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530241 -3.5511797 -3.5455589 -3.5437603 -3.5419549 -3.5415421 -2.9729832 -2.9728998 -2.1771030 -2.1770671 -2.1767999 -2.1767682 -2.1759998 -2.1759784 -2.1757988 -2.1757929 -2.1746875 -2.1746703 -0.4013222 -0.3727209 0.0331431 0.0436817 0.1244535 0.1608210 0.1664658 0.2021216 0.2203597 0.2261403 0.2425530 0.2628241 0.3018833 0.3189740 0.3631136 0.3881858 0.4131055 0.4212923 0.6817992 0.6933908 0.7385437 0.8245197 0.9141654 1.0319906 1.0856836 1.1050863 1.1251923 1.1640876 1.2030359 1.2374087 1.3271046 1.3678035 1.3991719 1.5101670 1.5596159 1.5813130 1.6089733 1.6754769 1.7501094 1.7587303 1.7848454 1.8390399 1.8644509 1.9293099 1.9672572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.20000 620 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530241 -3.5511802 -3.5455598 -3.5437601 -3.5419551 -3.5415426 -2.9729829 -2.9728999 -2.1771043 -2.1770710 -2.1768143 -2.1767737 -2.1760016 -2.1759911 -2.1758326 -2.1757932 -2.1746874 -2.1746677 -0.4004527 -0.3737014 0.0335042 0.0464571 0.1201489 0.1591484 0.1650535 0.2028211 0.2207429 0.2262973 0.2435955 0.2627577 0.3018156 0.3189298 0.3566389 0.3883689 0.4178881 0.4303192 0.6763481 0.6999302 0.7432727 0.8510477 0.8754527 1.0022685 1.0715817 1.1078173 1.1243283 1.1884530 1.2068225 1.2329338 1.3229826 1.3669066 1.4126362 1.4989156 1.5747800 1.6028528 1.6164771 1.7236495 1.7524499 1.7733163 1.8080442 1.8269337 1.8497020 1.9302910 1.9630276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.26667 621 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530249 -3.5511800 -3.5455599 -3.5437595 -3.5419546 -3.5415440 -2.9729827 -2.9729002 -2.1771077 -2.1770720 -2.1768152 -2.1767723 -2.1760039 -2.1759830 -2.1758330 -2.1757893 -2.1747071 -2.1746656 -0.3993690 -0.3749119 0.0339474 0.0499279 0.1158230 0.1532653 0.1666433 0.2034784 0.2210264 0.2267550 0.2447167 0.2625825 0.3017337 0.3188917 0.3506925 0.3887412 0.4219680 0.4416020 0.6596584 0.7196440 0.7551326 0.8421667 0.8772339 0.9758336 1.0334454 1.1034963 1.1244372 1.2063951 1.2291615 1.2322041 1.2919959 1.4081446 1.4184351 1.4869506 1.5924904 1.6099366 1.6514004 1.7250117 1.7686708 1.7924260 1.8054876 1.8474091 1.8624725 1.9228763 1.9523381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.33333 622 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530250 -3.5511801 -3.5455598 -3.5437606 -3.5419560 -3.5415441 -2.9729824 -2.9729004 -2.1771129 -2.1770723 -2.1768196 -2.1767785 -2.1760009 -2.1759938 -2.1758331 -2.1758005 -2.1747109 -2.1746787 -0.3982228 -0.3761798 0.0344007 0.0536082 0.1121180 0.1469282 0.1682004 0.2039881 0.2211222 0.2274781 0.2457348 0.2623083 0.3016399 0.3188418 0.3459235 0.3892035 0.4250520 0.4537217 0.6434407 0.7396936 0.7736277 0.8173806 0.8924661 0.9620506 0.9914465 1.0983710 1.1219457 1.2003395 1.2267565 1.2387525 1.3125417 1.4162177 1.4518858 1.4761673 1.6065513 1.6160882 1.6896916 1.7072189 1.7440437 1.8127998 1.8385204 1.8725343 1.8857364 1.9110291 1.9362645 1.9949194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 838.616 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.36000 0.40000 623 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530243 -3.5511790 -3.5455593 -3.5437601 -3.5419551 -3.5415437 -2.9729822 -2.9729005 -2.1771083 -2.1770599 -2.1768075 -2.1767626 -2.1759747 -2.1759594 -2.1758244 -2.1757902 -2.1747032 -2.1746755 -0.3972263 -0.3772702 0.0347783 0.0568054 0.1094667 0.1416052 0.1693006 0.2043194 0.2211041 0.2282227 0.2464975 0.2620346 0.3015675 0.3188269 0.3426457 0.3896197 0.4270789 0.4645748 0.6300309 0.7557696 0.7907194 0.8090090 0.8880061 0.9442280 0.9792135 1.0860856 1.1222526 1.1844100 1.2251051 1.2334153 1.3611933 1.4147162 1.4678501 1.4833969 1.6077052 1.6221191 1.6793810 1.7285588 1.7435319 1.8118026 1.8419596 1.8732642 1.9105332 1.9269735 1.9420123 1.9890708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7200.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.36000 0.46667 624 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530245 -3.5511782 -3.5455590 -3.5437604 -3.5419551 -3.5415438 -2.9729821 -2.9729006 -2.1771106 -2.1770550 -2.1768087 -2.1767607 -2.1759971 -2.1759498 -2.1758392 -2.1757963 -2.1747090 -2.1746923 -0.3966327 -0.3779156 0.0349930 0.0587046 0.1081044 0.1385174 0.1698579 0.2044773 0.2210657 0.2286870 0.2468996 0.2618548 0.3015228 0.3188110 0.3409842 0.3898643 0.4280705 0.4712487 0.6221295 0.7650872 0.7869908 0.8301751 0.8767612 0.9147772 0.9959614 1.0713740 1.1238656 1.1722684 1.2253190 1.2316052 1.3999513 1.4135575 1.4627610 1.4946419 1.6030886 1.6155805 1.6921398 1.7222381 1.7625092 1.7918310 1.8536072 1.8693963 1.8966831 1.9559623 1.9649208 1.9872906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2388.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.00000 625 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5529691 -3.5516288 -3.5451278 -3.5438248 -3.5418977 -3.5415986 -2.9729688 -2.9729081 -2.1770936 -2.1770647 -2.1768065 -2.1767735 -2.1760121 -2.1759809 -2.1758064 -2.1757883 -2.1746823 -2.1746697 -0.3940782 -0.3716640 0.0273220 0.0325698 0.1417590 0.1642264 0.1727867 0.1980393 0.2211304 0.2223758 0.2405518 0.2578798 0.3014310 0.3190820 0.3630717 0.3739275 0.4070174 0.4111486 0.6699177 0.6960999 0.7366137 0.7665299 1.0215305 1.0242533 1.0914348 1.0921561 1.1294059 1.1864737 1.2216459 1.2282110 1.3352322 1.3983143 1.4077095 1.5453946 1.5467505 1.5872633 1.5885681 1.6096278 1.7139154 1.7658814 1.7965884 1.7983260 1.8831754 1.9677044 1.9932971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 616.743 Mflops Seclr4(Backtransform (CPU)) : 0.010 561.344 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.06667 626 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529688 -3.5516288 -3.5451284 -3.5438242 -3.5418985 -3.5415970 -2.9729688 -2.9729081 -2.1770900 -2.1770647 -2.1768048 -2.1767701 -2.1760047 -2.1759867 -2.1757947 -2.1757845 -2.1746760 -2.1746660 -0.3939289 -0.3718208 0.0274731 0.0331160 0.1400242 0.1646499 0.1718958 0.1984881 0.2210905 0.2225122 0.2407882 0.2578382 0.3014195 0.3190434 0.3611669 0.3740745 0.4089875 0.4129412 0.6718157 0.6936057 0.7329519 0.7779976 0.9759070 1.0529223 1.0838749 1.1001320 1.1345447 1.1850631 1.2142018 1.2370752 1.3352324 1.3919326 1.4073105 1.5415877 1.5548291 1.5866194 1.6084388 1.6135644 1.7147680 1.7639734 1.7970773 1.8060344 1.8790264 1.9701425 1.9815279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 1018.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.613 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.40000 0.13333 627 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529678 -3.5516288 -3.5451290 -3.5438242 -3.5418972 -3.5415975 -2.9729687 -2.9729082 -2.1770925 -2.1770608 -2.1768065 -2.1767646 -2.1760008 -2.1759876 -2.1758072 -2.1757966 -2.1746844 -2.1746693 -0.3934961 -0.3722756 0.0279120 0.0346948 0.1357661 0.1635203 0.1712009 0.1995970 0.2210906 0.2227982 0.2414099 0.2577212 0.3013777 0.3189186 0.3566649 0.3743518 0.4136746 0.4182350 0.6759910 0.6864472 0.7345475 0.8006480 0.9313149 1.0241420 1.0946768 1.1187152 1.1439021 1.1696335 1.2222865 1.2459496 1.3411588 1.3612613 1.4229422 1.5338742 1.5724485 1.5944737 1.6199611 1.6537665 1.7178009 1.7600515 1.8029467 1.8190234 1.8696142 1.9577382 1.9755535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.010 565.112 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.20000 628 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529684 -3.5516289 -3.5451295 -3.5438237 -3.5418971 -3.5415979 -2.9729685 -2.9729083 -2.1770924 -2.1770609 -2.1768151 -2.1767785 -2.1759968 -2.1759954 -2.1758199 -2.1757962 -2.1746835 -2.1746684 -0.3928220 -0.3729818 0.0285974 0.0371384 0.1304853 0.1586748 0.1725788 0.2009368 0.2212574 0.2230744 0.2422858 0.2574977 0.3013109 0.3187639 0.3514551 0.3746349 0.4190227 0.4266102 0.6691623 0.6901383 0.7455705 0.8267066 0.8912612 0.9889459 1.0769645 1.1255029 1.1347060 1.2001387 1.2220295 1.2566666 1.3269027 1.3684682 1.4336828 1.5228074 1.5965736 1.6102712 1.6316887 1.7045834 1.7261253 1.7565295 1.8041104 1.8269376 1.8725249 1.9326815 1.9703244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.26667 629 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529692 -3.5516290 -3.5451297 -3.5438238 -3.5418969 -3.5415993 -2.9729683 -2.9729085 -2.1770976 -2.1770666 -2.1768176 -2.1767785 -2.1760063 -2.1759917 -2.1758244 -2.1757915 -2.1747024 -2.1746645 -0.3919836 -0.3738573 0.0294422 0.0401545 0.1252471 0.1522371 0.1743261 0.2021927 0.2216121 0.2232781 0.2432373 0.2571901 0.3012164 0.3186034 0.3466725 0.3749123 0.4238653 0.4369718 0.6566797 0.7022651 0.7632476 0.8498889 0.8600980 0.9574372 1.0432455 1.1130587 1.1319594 1.2075910 1.2472255 1.2639733 1.3140490 1.4036258 1.4390382 1.5106348 1.6173989 1.6242650 1.6589031 1.7172503 1.7544870 1.7663601 1.7879279 1.8420626 1.8959335 1.9096368 1.9425955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 615.835 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.33333 630 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529687 -3.5516292 -3.5451293 -3.5438239 -3.5418976 -3.5415991 -2.9729681 -2.9729086 -2.1770968 -2.1770629 -2.1768170 -2.1767809 -2.1760033 -2.1759820 -2.1758323 -2.1757972 -2.1747032 -2.1746692 -0.3910977 -0.3747782 0.0303086 0.0433030 0.1207744 0.1457759 0.1757307 0.2031977 0.2220894 0.2233958 0.2441086 0.2568452 0.3011146 0.3184683 0.3428654 0.3751664 0.4276948 0.4477448 0.6453592 0.7165043 0.7842455 0.8308157 0.8719965 0.9383791 1.0042009 1.0941274 1.1331030 1.1898573 1.2637830 1.2737079 1.3365456 1.4332139 1.4518242 1.4991935 1.6283096 1.6386702 1.6895502 1.7040054 1.7531768 1.7683683 1.8222952 1.8637034 1.8840184 1.9055992 1.9354311 1.9893935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 646.421 Mflops Seclr4(Backtransform (CPU)) : 0.020 289.923 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.40000 631 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529689 -3.5516286 -3.5451296 -3.5438235 -3.5418978 -3.5415992 -2.9729680 -2.9729087 -2.1770969 -2.1770648 -2.1768173 -2.1767813 -2.1760021 -2.1759946 -2.1758297 -2.1757940 -2.1746978 -2.1746861 -0.3903292 -0.3755743 0.0310287 0.0459876 0.1175706 0.1404887 0.1766657 0.2038731 0.2225743 0.2234253 0.2447599 0.2565389 0.3010267 0.3183871 0.3402591 0.3753614 0.4302840 0.4569417 0.6366709 0.7302804 0.7953699 0.8269376 0.8691255 0.9395528 0.9731068 1.0691546 1.1351910 1.1757104 1.2659633 1.2755361 1.3825705 1.4373546 1.4799073 1.4930476 1.6297299 1.6505838 1.6735635 1.7172651 1.7547539 1.7741427 1.8360414 1.8517381 1.8911626 1.9080269 1.9705975 1.9753211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.46667 632 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529691 -3.5516277 -3.5451291 -3.5438239 -3.5418979 -3.5415989 -2.9729679 -2.9729088 -2.1771024 -2.1770679 -2.1768142 -2.1767728 -2.1760106 -2.1759834 -2.1758311 -2.1757996 -2.1747105 -2.1746914 -0.3898711 -0.3760473 0.0314411 0.0475575 0.1159224 0.1374727 0.1771246 0.2042115 0.2229237 0.2233831 0.2451097 0.2563575 0.3009702 0.3183425 0.3389475 0.3754695 0.4315773 0.4623544 0.6318438 0.7395270 0.7908886 0.8455174 0.8582273 0.9262317 0.9775628 1.0454891 1.1369786 1.1683217 1.2672145 1.2747406 1.4207642 1.4382614 1.4779923 1.5046275 1.6284999 1.6343992 1.6864943 1.7215303 1.7483171 1.7818725 1.8194404 1.8583872 1.8899931 1.9236888 1.9821271 1.9961418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.242 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.44000 0.00000 633 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5528389 -3.5520256 -3.5447474 -3.5439581 -3.5418394 -3.5416566 -2.9729547 -2.9729179 -2.1770804 -2.1770705 -2.1768128 -2.1767778 -2.1760177 -2.1759949 -2.1758103 -2.1757844 -2.1746901 -2.1746770 -0.3868158 -0.3729992 0.0233088 0.0260721 0.1538613 0.1678501 0.1747825 0.1918845 0.2193683 0.2233004 0.2419959 0.2532496 0.3032784 0.3176115 0.3571493 0.3619767 0.4075196 0.4096667 0.6746272 0.6906406 0.7290645 0.7473712 1.0378264 1.0388101 1.0962778 1.1057042 1.1154999 1.1691217 1.2312552 1.2444292 1.3643698 1.3954508 1.4433240 1.5487368 1.5556552 1.5879886 1.6003868 1.6105398 1.6574034 1.7388815 1.8034461 1.8156685 1.9102366 1.9978092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 800.000 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.44000 0.06667 634 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528388 -3.5520254 -3.5447478 -3.5439579 -3.5418387 -3.5416564 -2.9729547 -2.9729179 -2.1770812 -2.1770705 -2.1768144 -2.1767749 -2.1760129 -2.1759943 -2.1758011 -2.1757885 -2.1746855 -2.1746696 -0.3867176 -0.3730896 0.0235285 0.0265385 0.1515768 0.1670948 0.1750661 0.1928093 0.2193459 0.2233697 0.2421430 0.2531970 0.3032780 0.3175479 0.3557162 0.3620498 0.4094415 0.4114598 0.6741322 0.6876093 0.7290918 0.7581332 0.9943674 1.0446246 1.1033004 1.1099054 1.1292399 1.1811423 1.2169331 1.2467917 1.3639164 1.3849706 1.4484620 1.5525653 1.5646525 1.5959618 1.6032192 1.6160727 1.6581387 1.7368550 1.8045126 1.8180880 1.9103163 1.9929577 1.9988822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.030 188.371 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.44000 0.13333 635 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528385 -3.5520255 -3.5447480 -3.5439578 -3.5418372 -3.5416557 -2.9729546 -2.9729179 -2.1770855 -2.1770713 -2.1768169 -2.1767741 -2.1760093 -2.1759926 -2.1758073 -2.1758000 -2.1746769 -2.1746587 -0.3864331 -0.3733542 0.0241698 0.0278825 0.1463550 0.1632151 0.1769286 0.1948682 0.2193016 0.2235382 0.2425409 0.2530415 0.3032757 0.3173692 0.3523978 0.3620204 0.4143198 0.4165921 0.6728765 0.6806099 0.7376541 0.7793570 0.9498118 1.0083155 1.1032822 1.1236233 1.1599877 1.1857594 1.2173356 1.2426373 1.3614060 1.3691612 1.4578937 1.5547410 1.5829797 1.6057062 1.6289418 1.6343695 1.6619928 1.7325724 1.8070727 1.8220691 1.9123152 1.9712716 1.9920694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.115 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.44000 0.20000 636 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528370 -3.5520255 -3.5447484 -3.5439575 -3.5418374 -3.5416554 -2.9729545 -2.9729180 -2.1770806 -2.1770657 -2.1768112 -2.1767740 -2.1759980 -2.1759794 -2.1758097 -2.1757885 -2.1746873 -2.1746593 -0.3859914 -0.3737664 0.0251707 0.0299499 0.1401532 0.1570768 0.1793605 0.1971204 0.2192902 0.2237252 0.2431025 0.2527942 0.3032644 0.3171429 0.3485570 0.3618450 0.4203483 0.4244194 0.6662631 0.6803567 0.7543061 0.8043342 0.9090523 0.9697838 1.0874403 1.1203380 1.1573123 1.2103580 1.2215112 1.2600308 1.3486329 1.3762207 1.4649399 1.5481999 1.6097939 1.6176218 1.6457028 1.6600577 1.6932827 1.7304107 1.8045010 1.8261967 1.9194848 1.9425530 1.9708990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 622.003 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.44000 0.26667 637 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528376 -3.5520259 -3.5447488 -3.5439576 -3.5418382 -3.5416565 -2.9729544 -2.9729181 -2.1770843 -2.1770675 -2.1768141 -2.1767863 -2.1760037 -2.1759963 -2.1758266 -2.1758046 -2.1746924 -2.1746771 -0.3854441 -0.3742807 0.0263976 0.0324802 0.1340608 0.1502184 0.1814335 0.1991281 0.2193501 0.2238532 0.2437194 0.2524960 0.3032292 0.3169147 0.3450199 0.3616216 0.4261805 0.4336943 0.6581022 0.6864532 0.7755920 0.8297239 0.8745532 0.9357699 1.0578519 1.1045359 1.1476961 1.1941810 1.2657247 1.2834960 1.3456839 1.3980365 1.4701871 1.5380573 1.6250711 1.6410544 1.6558101 1.6757240 1.7347803 1.7490974 1.7884427 1.8376913 1.9120041 1.9196810 1.9479909 1.9973608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1827.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 649.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.44000 0.33333 638 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528385 -3.5520257 -3.5447488 -3.5439570 -3.5418379 -3.5416572 -2.9729543 -2.9729182 -2.1770852 -2.1770708 -2.1768170 -2.1767779 -2.1760112 -2.1759929 -2.1758342 -2.1757985 -2.1747036 -2.1746780 -0.3848680 -0.3748250 0.0276587 0.0350933 0.1288242 0.1437342 0.1829537 0.2007182 0.2194813 0.2239057 0.2442980 0.2522071 0.3031847 0.3167448 0.3421997 0.3614260 0.4310179 0.4428701 0.6519736 0.6956791 0.7970301 0.8424505 0.8565155 0.9142766 1.0209458 1.0788207 1.1455479 1.1784541 1.2916930 1.2995768 1.3648858 1.4302559 1.4764792 1.5274886 1.6377812 1.6483102 1.6649650 1.6881467 1.7489818 1.7679301 1.8036902 1.8562214 1.8838681 1.8865285 1.9592779 1.9749639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1581.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 641.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 585.640 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.44000 0.40000 639 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528389 -3.5520250 -3.5447492 -3.5439569 -3.5418384 -3.5416573 -2.9729542 -2.9729182 -2.1770867 -2.1770738 -2.1768185 -2.1767878 -2.1760125 -2.1760049 -2.1758236 -2.1758100 -2.1747026 -2.1746887 -0.3843697 -0.3752985 0.0287089 0.0372957 0.1250181 0.1386109 0.1839252 0.2018125 0.2196433 0.2238964 0.2447390 0.2519734 0.3031418 0.3166311 0.3402657 0.3612829 0.4344054 0.4502862 0.6482627 0.7057766 0.8039422 0.8406335 0.8569340 0.9191445 0.9857029 1.0477019 1.1459036 1.1690876 1.2976718 1.3058037 1.4055422 1.4579286 1.4849756 1.5212226 1.6410705 1.6487231 1.6674682 1.6857003 1.7567112 1.7718834 1.8289401 1.8463870 1.8748283 1.8930754 1.9547243 1.9774102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7491.857 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1872.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 665.943 Mflops Seclr4(Backtransform (CPU)) : 0.010 591.462 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.44000 0.46667 640 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5528388 -3.5520259 -3.5447488 -3.5439572 -3.5418389 -3.5416576 -2.9729542 -2.9729183 -2.1770958 -2.1770752 -2.1768228 -2.1768083 -2.1760295 -2.1760149 -2.1758177 -2.1758014 -2.1747142 -2.1746990 -0.3840734 -0.3755814 0.0293099 0.0385722 0.1230283 0.1357520 0.1843946 0.2023688 0.2197487 0.2238698 0.2449759 0.2518428 0.3031075 0.3165803 0.3392902 0.3612102 0.4361325 0.4544521 0.6466261 0.7129334 0.7982811 0.8372861 0.8691650 0.9294587 0.9671896 1.0204922 1.1466975 1.1647037 1.3001297 1.3058284 1.4413586 1.4713810 1.4840320 1.5258580 1.6321400 1.6460649 1.6661545 1.6854631 1.7579201 1.7806015 1.8116227 1.8466909 1.8905032 1.8985132 1.9592539 1.9926653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1983.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 709.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.863 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.48000 0.00000 641 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5526360 -3.5523626 -3.5444231 -3.5441578 -3.5417780 -3.5417173 -2.9729414 -2.9729290 -2.1770800 -2.1770705 -2.1768116 -2.1767979 -2.1760073 -2.1760020 -2.1757949 -2.1757918 -2.1746892 -2.1746863 -0.3806860 -0.3760154 0.0214804 0.0223295 0.1637951 0.1683792 0.1777505 0.1839562 0.2204760 0.2223819 0.2450151 0.2489278 0.3078364 0.3135497 0.3540346 0.3551247 0.4080562 0.4087198 0.6807451 0.6861015 0.7275111 0.7336964 1.0480244 1.0491694 1.0974356 1.1020163 1.1252158 1.1461586 1.2419530 1.2493740 1.3813442 1.3887035 1.4998492 1.5488482 1.5518744 1.5700880 1.6038856 1.6064154 1.6500391 1.6898104 1.8183071 1.8243274 1.9587474 1.9964752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3636.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.242 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.48000 0.06667 642 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526357 -3.5523628 -3.5444230 -3.5441584 -3.5417778 -3.5417167 -2.9729414 -2.9729290 -2.1770797 -2.1770708 -2.1768105 -2.1767881 -2.1760118 -2.1759969 -2.1758111 -2.1757960 -2.1746841 -2.1746832 -0.3806464 -0.3760394 0.0217759 0.0227100 0.1609445 0.1661326 0.1793660 0.1855760 0.2204631 0.2224029 0.2450622 0.2489016 0.3078381 0.3135064 0.3531479 0.3548286 0.4099399 0.4105551 0.6779510 0.6825274 0.7323588 0.7424862 1.0128299 1.0302532 1.1116932 1.1173148 1.1372837 1.1599418 1.2309266 1.2438593 1.3797319 1.3838283 1.5030659 1.5585390 1.5600838 1.5727311 1.6078593 1.6122404 1.6501878 1.6884223 1.8189643 1.8252717 1.9578709 1.9933237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.556 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.48000 0.13333 643 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526352 -3.5523630 -3.5444231 -3.5441582 -3.5417764 -3.5417155 -2.9729413 -2.9729290 -2.1770769 -2.1770746 -2.1768110 -2.1767944 -2.1760027 -2.1759979 -2.1758014 -2.1757978 -2.1746739 -2.1746670 -0.3805315 -0.3761106 0.0226362 0.0238089 0.1549832 0.1605994 0.1825427 0.1886388 0.2204251 0.2224552 0.2451938 0.2488259 0.3078424 0.3134157 0.3510668 0.3539399 0.4149479 0.4156321 0.6729261 0.6757758 0.7469999 0.7612381 0.9693148 0.9892148 1.1119988 1.1196357 1.1789717 1.1977009 1.2089779 1.2279059 1.3741664 1.3779391 1.5082353 1.5656894 1.5797080 1.5889763 1.6258386 1.6287167 1.6536886 1.6863234 1.8204797 1.8268227 1.9540768 1.9817874 1.9910326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.48000 0.20000 644 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526352 -3.5523629 -3.5444231 -3.5441583 -3.5417764 -3.5417156 -2.9729413 -2.9729290 -2.1770766 -2.1770747 -2.1768101 -2.1767939 -2.1759954 -2.1759903 -2.1758064 -2.1758029 -2.1746737 -2.1746672 -0.3803555 -0.3762238 0.0239672 0.0254980 0.1481263 0.1537523 0.1855552 0.1915844 0.2203752 0.2224993 0.2453861 0.2487158 0.3078462 0.3132912 0.3486001 0.3527615 0.4216293 0.4229120 0.6675105 0.6724433 0.7676047 0.7844770 0.9284577 0.9489927 1.0994499 1.1109599 1.1783864 1.1978463 1.2343744 1.2496411 1.3686061 1.3783717 1.5127196 1.5677747 1.5879985 1.6105595 1.6466287 1.6519791 1.6807725 1.6931752 1.8196604 1.8277237 1.9437872 1.9580502 1.9726766 1.9910855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 943.038 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.48000 0.26667 645 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526344 -3.5523632 -3.5444233 -3.5441584 -3.5417775 -3.5417162 -2.9729412 -2.9729291 -2.1770778 -2.1770761 -2.1768150 -2.1767868 -2.1760072 -2.1759992 -2.1758280 -2.1758052 -2.1746914 -2.1746836 -0.3801396 -0.3763679 0.0255961 0.0275605 0.1413744 0.1467381 0.1879576 0.1940178 0.2203267 0.2225139 0.2456117 0.2486042 0.3078403 0.3131671 0.3462897 0.3516126 0.4285805 0.4310300 0.6638095 0.6734289 0.7910927 0.8092870 0.8933423 0.9139860 1.0742168 1.0904391 1.1635252 1.1789991 1.2794051 1.2868734 1.3714389 1.3883208 1.5177301 1.5677971 1.5886914 1.6207569 1.6587188 1.6682497 1.7235396 1.7321231 1.8103220 1.8295467 1.9212609 1.9283087 1.9529778 1.9715905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 605 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 605 2 allocate phsc 0.0 MB dimensions 605 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2460.501 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1703.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 671.046 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.213 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.48000 0.33333 646 MATRIX SIZE 605 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526353 -3.5523623 -3.5444239 -3.5441582 -3.5417769 -3.5417170 -2.9729412 -2.9729291 -2.1770795 -2.1770754 -2.1768163 -2.1767976 -2.1760172 -2.1760081 -2.1758212 -2.1758046 -2.1746959 -2.1746834 -0.3799154 -0.3765233 0.0272667 0.0296784 0.1354802 0.1404174 0.1897068 0.1958627 0.2202933 0.2224888 0.2458386 0.2485147 0.3078281 0.3130735 0.3444241 0.3506667 0.4346782 0.4386016 0.6629172 0.6776579 0.8120546 0.8289677 0.8701026 0.8911956 1.0398838 1.0597296 1.1571094 1.1678801 1.3066375 1.3096211 1.3921406 1.4142109 1.5236849 1.5636688 1.5907340 1.6180279 1.6694215 1.6793195 1.7607583 1.7777764 1.8002896 1.8298473 1.8963902 1.9025311 1.9423522 1.9486501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3709.084 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1711.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 587.578 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.48000 0.40000 647 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526359 -3.5523629 -3.5444235 -3.5441581 -3.5417782 -3.5417169 -2.9729411 -2.9729291 -2.1770833 -2.1770698 -2.1768085 -2.1767994 -2.1760200 -2.1760165 -2.1758123 -2.1758080 -2.1746936 -2.1746921 -0.3797236 -0.3766614 0.0286604 0.0314517 0.1311033 0.1355918 0.1908399 0.1971026 0.2202668 0.2224474 0.2460241 0.2484545 0.3078169 0.3130083 0.3431390 0.3500044 0.4391263 0.4443946 0.6641051 0.6834937 0.8155642 0.8295303 0.8730516 0.8957012 1.0043742 1.0255119 1.1548904 1.1624807 1.3151304 1.3182479 1.4287161 1.4483729 1.5280974 1.5589785 1.5932486 1.6130624 1.6722391 1.6772611 1.7744392 1.7883605 1.8165809 1.8335895 1.8793018 1.8965921 1.9353901 1.9487068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1836.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1836.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.48000 0.46667 648 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5526357 -3.5523635 -3.5444229 -3.5441576 -3.5417778 -3.5417170 -2.9729411 -2.9729291 -2.1770807 -2.1770723 -2.1768119 -2.1767976 -2.1760145 -2.1760062 -2.1757991 -2.1757963 -2.1746963 -2.1746926 -0.3796103 -0.3767448 0.0294598 0.0324736 0.1287694 0.1329614 0.1913976 0.1977272 0.2202581 0.2224143 0.2461260 0.2484269 0.3078134 0.3129876 0.3424871 0.3496698 0.4414537 0.4475246 0.6655942 0.6879496 0.8086988 0.8218375 0.8912832 0.9134945 0.9778201 0.9974733 1.1543170 1.1602306 1.3177595 1.3197096 1.4597251 1.4730866 1.5258965 1.5597408 1.5911518 1.6150191 1.6614880 1.6681797 1.7814503 1.7906724 1.8210906 1.8312634 1.8784175 1.8895809 1.9510735 1.9683769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 592 allocate HS 2.7 MB allocate Z 13.5 MB allocate spanel 0.6 MB dimensions 592 128 allocate hpanel 0.6 MB dimensions 592 128 allocate spanelus 0.6 MB dimensions 592 128 allocate slen 0.6 MB dimensions 592 128 allocate x2 0.6 MB dimensions 592 128 allocate legendre 7.5 MB dimensions 592 13 128 allocate al,bl (row) 0.2 MB dimensions 592 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 592 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 allocate YL 0.3 MB dimensions 15 592 2 allocate phsc 0.0 MB dimensions 592 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2305.274 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1728.956 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 674.714 Mflops Seclr4(Backtransform (CPU)) : 0.020 280.371 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.00000 649 MATRIX SIZE 592 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5531090 -3.5516438 -3.5451152 -3.5436872 -3.5419116 -3.5415831 -2.9729711 -2.9729045 -2.1770872 -2.1770453 -2.1767799 -2.1767485 -2.1759824 -2.1759805 -2.1757877 -2.1757865 -2.1746700 -2.1746666 -0.3942592 -0.3696057 0.0267879 0.0327554 0.1412196 0.1646599 0.1726703 0.2024177 0.2219287 0.2219797 0.2340503 0.2568767 0.3008077 0.3198924 0.3617738 0.3762134 0.4052615 0.4097134 0.6608370 0.6921063 0.7340915 0.7654463 1.0205222 1.0238286 1.1016407 1.1047973 1.1744450 1.1794501 1.2026628 1.2640474 1.2798452 1.3910885 1.4061316 1.5556496 1.5720131 1.5746407 1.5824413 1.6065607 1.7445801 1.7636596 1.7984496 1.8656606 1.8740555 1.8901853 1.9679680 1.9894898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 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 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2328.718 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1746.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 649.875 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.269 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.06667 650 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531112 -3.5516438 -3.5451152 -3.5436872 -3.5419123 -3.5415825 -2.9729710 -2.9729045 -2.1770891 -2.1770583 -2.1767906 -2.1767582 -2.1760045 -2.1759847 -2.1757986 -2.1757825 -2.1746684 -2.1746569 -0.3940985 -0.3697826 0.0269821 0.0334003 0.1392425 0.1658328 0.1712001 0.2025933 0.2218396 0.2221933 0.2344438 0.2568454 0.3007654 0.3198925 0.3597409 0.3762359 0.4070313 0.4115914 0.6646609 0.6892447 0.7293973 0.7768238 0.9746605 1.0580201 1.0904135 1.1215155 1.1592407 1.1734303 1.2107727 1.2626985 1.2907506 1.3895550 1.4011237 1.5534950 1.5745598 1.5767427 1.6035700 1.6064725 1.7474203 1.7616779 1.8050729 1.8676947 1.8764546 1.8839461 1.9653800 1.9879202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 659.771 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.13333 651 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531115 -3.5516439 -3.5451171 -3.5436869 -3.5419111 -3.5415835 -2.9729709 -2.9729046 -2.1770904 -2.1770610 -2.1768023 -2.1767734 -2.1760027 -2.1759977 -2.1758101 -2.1757852 -2.1746826 -2.1746590 -0.3936312 -0.3702952 0.0275511 0.0352847 0.1344482 0.1670521 0.1683686 0.2030802 0.2219165 0.2225057 0.2354545 0.2567688 0.3006394 0.3199009 0.3548284 0.3763145 0.4111961 0.4170480 0.6759591 0.6802756 0.7269807 0.7994705 0.9297178 1.0362942 1.1203865 1.1258762 1.1345238 1.1732730 1.2187939 1.2604397 1.3190153 1.3551655 1.4218162 1.5472067 1.5849876 1.5854799 1.6062595 1.6506000 1.7557969 1.7560817 1.8233633 1.8587266 1.8797384 1.8836489 1.9583156 1.9839114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.085 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.20000 652 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531116 -3.5516438 -3.5451171 -3.5436869 -3.5419112 -3.5415834 -2.9729707 -2.9729048 -2.1770899 -2.1770621 -2.1768031 -2.1767741 -2.1760074 -2.1759947 -2.1758141 -2.1757890 -2.1746828 -2.1746556 -0.3929028 -0.3710897 0.0284269 0.0382410 0.1285261 0.1609237 0.1709787 0.2037384 0.2222050 0.2228559 0.2368012 0.2566006 0.3004478 0.3198990 0.3490709 0.3764491 0.4159143 0.4254674 0.6676477 0.6942067 0.7311582 0.8257737 0.8892298 1.0044424 1.0743866 1.1342426 1.1482800 1.1990469 1.2245087 1.2586949 1.3159223 1.3625989 1.4385469 1.5378550 1.5975293 1.6068425 1.6104862 1.7071183 1.7473498 1.7684689 1.8278348 1.8502821 1.8883692 1.8951385 1.9480852 1.9797373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7236.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1550.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 615.835 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.26667 653 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531118 -3.5516441 -3.5451172 -3.5436869 -3.5419113 -3.5415849 -2.9729705 -2.9729050 -2.1770922 -2.1770625 -2.1768103 -2.1767791 -2.1760163 -2.1760026 -2.1758345 -2.1758016 -2.1747000 -2.1746622 -0.3919956 -0.3720733 0.0294964 0.0419539 0.1226028 0.1537501 0.1731184 0.2044065 0.2226174 0.2232574 0.2381675 0.2563417 0.3002072 0.3198987 0.3437595 0.3766242 0.4200797 0.4358321 0.6547360 0.7185534 0.7396011 0.8492400 0.8579777 0.9752402 1.0260236 1.1232906 1.1503457 1.2293523 1.2351443 1.2572749 1.2996275 1.4068715 1.4462542 1.5273036 1.6034409 1.6179958 1.6494104 1.7284613 1.7685414 1.7832454 1.7933017 1.8827317 1.8929149 1.9083221 1.9363095 1.9805019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.476 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.33333 654 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531119 -3.5516443 -3.5451172 -3.5436865 -3.5419118 -3.5415851 -2.9729703 -2.9729051 -2.1770997 -2.1770583 -2.1768080 -2.1767768 -2.1760116 -2.1759954 -2.1758323 -2.1757921 -2.1747006 -2.1746714 -0.3910358 -0.3731058 0.0305938 0.0459127 0.1174410 0.1466282 0.1746686 0.2049599 0.2229713 0.2237754 0.2393473 0.2560245 0.2999548 0.3199113 0.3395373 0.3768085 0.4232726 0.4466444 0.6433143 0.7477642 0.7502063 0.8257425 0.8760743 0.9558359 0.9782261 1.0998688 1.1544080 1.2327171 1.2338394 1.2557593 1.3323929 1.4480319 1.4505945 1.5174703 1.6036089 1.6363394 1.6951200 1.7010052 1.7678760 1.7989358 1.8161969 1.8849627 1.9062591 1.9229657 1.9280825 1.9791730 1.9944314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 633.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.40000 655 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531114 -3.5516438 -3.5451163 -3.5436866 -3.5419115 -3.5415845 -2.9729702 -2.9729052 -2.1770950 -2.1770540 -2.1768059 -2.1767750 -2.1759934 -2.1759860 -2.1758215 -2.1757907 -2.1746895 -2.1746636 -0.3902012 -0.3739963 0.0315093 0.0493741 0.1136274 0.1407800 0.1756619 0.2053418 0.2231828 0.2243084 0.2401971 0.2557370 0.2997474 0.3199118 0.3366737 0.3769641 0.4253834 0.4559099 0.6345550 0.7605218 0.7796281 0.8067584 0.8826411 0.9338306 0.9581118 1.0708345 1.1586089 1.2193836 1.2378372 1.2540072 1.3819649 1.4476468 1.4850118 1.5099098 1.6041050 1.6403762 1.6815696 1.7370450 1.7530514 1.8178967 1.8188905 1.8835170 1.9007956 1.9168050 1.9667515 1.9870131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 567.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.36000 0.46667 656 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531114 -3.5516425 -3.5451170 -3.5436866 -3.5419116 -3.5415845 -2.9729701 -2.9729053 -2.1770974 -2.1770639 -2.1768002 -2.1767687 -2.1759996 -2.1759798 -2.1758373 -2.1758001 -2.1747073 -2.1746946 -0.3897036 -0.3745250 0.0320348 0.0514455 0.1115977 0.1374296 0.1761395 0.2055277 0.2232798 0.2246497 0.2406328 0.2555594 0.2996265 0.3199094 0.3352323 0.3770495 0.4264288 0.4613731 0.6296795 0.7669437 0.7976127 0.8071571 0.8781840 0.9000145 0.9753975 1.0450505 1.1614797 1.2114367 1.2405571 1.2524951 1.4209783 1.4470877 1.4992856 1.5058037 1.6073097 1.6191078 1.6947682 1.7412355 1.7612394 1.7981218 1.8462848 1.8775405 1.8789867 1.9293260 1.9849372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 609.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.40000 0.00000 657 MATRIX SIZE 599 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531217 -3.5520558 -3.5447230 -3.5436876 -3.5418670 -3.5416278 -2.9729590 -2.9729107 -2.1770733 -2.1770542 -2.1768025 -2.1767659 -2.1760199 -2.1760006 -2.1758057 -2.1757867 -2.1746820 -2.1746741 -0.3868527 -0.3685402 0.0214024 0.0251550 0.1534454 0.1697300 0.1742975 0.2021593 0.2178638 0.2234936 0.2311702 0.2513051 0.3006979 0.3203188 0.3537494 0.3627193 0.4050381 0.4076095 0.6582552 0.6830840 0.7229161 0.7446310 1.0367755 1.0378368 1.1168662 1.1204702 1.1670810 1.2097284 1.2139648 1.2446245 1.3093043 1.3877601 1.4223374 1.5664911 1.5730189 1.5832693 1.5987907 1.6115342 1.7245534 1.7721822 1.8224717 1.8345007 1.8721808 1.9109870 1.9684361 1.9754236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1628.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.40000 0.06667 658 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531205 -3.5520555 -3.5447236 -3.5436875 -3.5418662 -3.5416264 -2.9729589 -2.9729107 -2.1770757 -2.1770547 -2.1768089 -2.1767608 -2.1760109 -2.1760004 -2.1757983 -2.1757958 -2.1746674 -2.1746568 -0.3867292 -0.3686687 0.0216900 0.0257810 0.1507038 0.1708188 0.1732272 0.2024663 0.2178759 0.2236420 0.2315582 0.2512666 0.3006271 0.3203079 0.3520924 0.3626911 0.4067443 0.4094182 0.6614963 0.6801057 0.7199141 0.7554048 0.9917541 1.0588034 1.1144701 1.1394388 1.1590668 1.1875587 1.2297307 1.2526450 1.3135588 1.3752898 1.4301452 1.5742608 1.5799145 1.5875448 1.6011777 1.6130219 1.7250945 1.7701162 1.8242175 1.8387905 1.8720303 1.9132355 1.9641966 1.9758174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 559.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.40000 0.13333 659 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531218 -3.5520555 -3.5447236 -3.5436874 -3.5418651 -3.5416272 -2.9729588 -2.9729107 -2.1770789 -2.1770552 -2.1768080 -2.1767623 -2.1760181 -2.1760031 -2.1758105 -2.1758035 -2.1746830 -2.1746628 -0.3863716 -0.3690436 0.0225224 0.0276039 0.1446211 0.1674267 0.1751201 0.2032434 0.2179366 0.2240004 0.2325470 0.2511321 0.3004290 0.3202818 0.3480886 0.3625814 0.4108867 0.4145940 0.6697172 0.6734992 0.7207989 0.7766804 0.9465586 1.0316577 1.1203852 1.1515582 1.1607375 1.1745416 1.2378372 1.2696151 1.3266754 1.3515012 1.4477487 1.5739567 1.5863702 1.6085833 1.6135334 1.6326411 1.7273198 1.7647170 1.8256634 1.8465909 1.8780613 1.9181368 1.9534292 1.9765523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1628.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 672.091 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.40000 0.20000 660 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531219 -3.5520553 -3.5447236 -3.5436868 -3.5418650 -3.5416273 -2.9729587 -2.9729108 -2.1770766 -2.1770531 -2.1768061 -2.1767602 -2.1760072 -2.1759993 -2.1758126 -2.1757950 -2.1746829 -2.1746580 -0.3858143 -0.3696257 0.0238130 0.0304529 0.1374835 0.1608165 0.1778799 0.2042309 0.2181357 0.2244207 0.2338536 0.2509038 0.3001228 0.3202502 0.3433541 0.3624070 0.4158106 0.4224083 0.6621851 0.6866508 0.7283896 0.8019505 0.9050469 0.9966493 1.0762359 1.1439157 1.1686342 1.2121319 1.2413495 1.2821330 1.3238566 1.3623943 1.4635329 1.5659680 1.6056100 1.6189121 1.6231769 1.6868984 1.7310995 1.7573507 1.8154813 1.8566775 1.8976058 1.9198891 1.9400257 1.9804755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2364.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 644.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.40000 0.26667 661 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531220 -3.5520554 -3.5447243 -3.5436869 -3.5418648 -3.5416281 -2.9729585 -2.9729110 -2.1770796 -2.1770524 -2.1768070 -2.1767659 -2.1760015 -2.1759987 -2.1758167 -2.1757899 -2.1746870 -2.1746519 -0.3851209 -0.3703479 0.0253978 0.0340112 0.1304448 0.1531752 0.1800011 0.2052072 0.2185192 0.2247572 0.2351690 0.2506076 0.2997425 0.3202156 0.3390080 0.3622122 0.4203364 0.4316933 0.6538322 0.7055971 0.7417398 0.8285588 0.8690945 0.9637226 1.0291388 1.1167036 1.1744569 1.2332426 1.2619212 1.2875283 1.3205656 1.4028525 1.4721009 1.5562544 1.6131874 1.6366470 1.6524899 1.7263769 1.7451127 1.7545275 1.7970088 1.8674763 1.9102561 1.9188562 1.9373165 1.9843283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1791.015 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1791.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 287.041 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.40000 0.33333 662 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531216 -3.5520554 -3.5447247 -3.5436865 -3.5418657 -3.5416285 -2.9729584 -2.9729111 -2.1770784 -2.1770518 -2.1768114 -2.1767785 -2.1760070 -2.1759884 -2.1758268 -2.1757854 -2.1746972 -2.1746687 -0.3843876 -0.3711084 0.0270329 0.0377783 0.1243105 0.1457199 0.1814512 0.2060208 0.2190583 0.2249351 0.2362883 0.2502887 0.2993579 0.3201877 0.3355967 0.3620351 0.4239015 0.4409370 0.6476418 0.7253235 0.7608835 0.8370202 0.8560826 0.9377652 0.9837684 1.0831202 1.1793382 1.2303865 1.2755132 1.2896192 1.3534216 1.4461091 1.4760197 1.5468013 1.6144416 1.6553766 1.6917015 1.7027362 1.7589328 1.7841901 1.7998582 1.8669319 1.8943020 1.9181518 1.9563192 1.9702551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 615.835 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.40000 0.40000 663 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531216 -3.5520552 -3.5447244 -3.5436869 -3.5418657 -3.5416284 -2.9729583 -2.9729112 -2.1770853 -2.1770605 -2.1768108 -2.1767871 -2.1760118 -2.1760038 -2.1758276 -2.1757954 -2.1746921 -2.1746813 -0.3837506 -0.3717666 0.0284071 0.0410416 0.1197604 0.1396860 0.1823388 0.2065835 0.2196244 0.2249631 0.2370927 0.2500195 0.2990328 0.3201613 0.3333095 0.3619036 0.4263013 0.4484675 0.6438475 0.7419366 0.7839837 0.8187787 0.8670766 0.9241502 0.9492823 1.0479118 1.1833584 1.2258593 1.2774006 1.2891100 1.4019824 1.4738763 1.4861719 1.5397043 1.6154855 1.6624469 1.6768988 1.7215947 1.7623901 1.7916835 1.8229208 1.8690690 1.8757737 1.9099598 1.9631983 1.9995258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 608 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 608 2 allocate phsc 0.0 MB dimensions 608 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1728.890 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 1033.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 295.731 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.46667 664 MATRIX SIZE 608 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531220 -3.5520569 -3.5447247 -3.5436877 -3.5418668 -3.5416292 -2.9729582 -2.9729112 -2.1770910 -2.1770738 -2.1768197 -2.1768060 -2.1760350 -2.1760227 -2.1758273 -2.1758053 -2.1747138 -2.1747030 -0.3833709 -0.3721587 0.0291982 0.0429779 0.1173309 0.1362653 0.1827530 0.2068622 0.2199902 0.2249212 0.2375051 0.2498595 0.2988468 0.3201469 0.3321675 0.3618305 0.4274972 0.4527093 0.6421411 0.7518317 0.7964954 0.8190068 0.8629363 0.9041997 0.9530903 1.0188853 1.1858437 1.2227410 1.2783422 1.2880705 1.4405002 1.4761766 1.5008887 1.5374798 1.6186086 1.6338801 1.6918759 1.7298929 1.7513530 1.8106684 1.8338951 1.8512987 1.8831605 1.9007177 1.9827582 1.9940837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1550.584 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 629.223 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.00000 665 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5530551 -3.5524079 -3.5443874 -3.5437587 -3.5418193 -3.5416746 -2.9729474 -2.9729181 -2.1770633 -2.1770539 -2.1768059 -2.1767702 -2.1760265 -2.1760108 -2.1758107 -2.1758008 -2.1746814 -2.1746732 -0.3802754 -0.3689786 0.0174330 0.0194200 0.1650438 0.1729782 0.1759119 0.1974286 0.2170103 0.2235817 0.2325629 0.2462878 0.3029332 0.3192885 0.3475842 0.3507629 0.4051906 0.4064665 0.6600033 0.6761352 0.7156836 0.7281724 1.0484344 1.0517039 1.1240032 1.1268343 1.1659029 1.2149745 1.2235158 1.2375806 1.3409757 1.3738322 1.4636829 1.5584816 1.5724738 1.5940937 1.6134892 1.6213441 1.6858639 1.7604731 1.8106743 1.8296729 1.9077361 1.9362612 1.9743239 1.9769736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 651.278 Mflops Seclr4(Backtransform (CPU)) : 0.010 574.082 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.06667 666 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530550 -3.5524077 -3.5443874 -3.5437592 -3.5418186 -3.5416738 -2.9729473 -2.9729181 -2.1770654 -2.1770522 -2.1768116 -2.1767753 -2.1760223 -2.1760052 -2.1758106 -2.1757946 -2.1746676 -2.1746665 -0.3801961 -0.3690552 0.0177980 0.0199966 0.1610905 0.1721303 0.1774388 0.1982071 0.2169965 0.2237049 0.2328150 0.2462383 0.3028674 0.3192614 0.3462976 0.3506144 0.4068835 0.4082318 0.6618017 0.6734342 0.7153566 0.7376320 1.0090931 1.0531924 1.1311960 1.1487848 1.1595179 1.2038910 1.2276521 1.2434735 1.3444066 1.3689731 1.4694183 1.5691945 1.5780018 1.5946664 1.6144697 1.6259992 1.6849634 1.7586521 1.8099238 1.8327433 1.9107176 1.9360920 1.9689354 1.9800975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1773.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 630.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.13333 667 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530540 -3.5524077 -3.5443874 -3.5437589 -3.5418172 -3.5416728 -2.9729473 -2.9729181 -2.1770674 -2.1770525 -2.1768098 -2.1767688 -2.1760162 -2.1760023 -2.1758037 -2.1757989 -2.1746659 -2.1746635 -0.3799664 -0.3692797 0.0188614 0.0216731 0.1538247 0.1669358 0.1811393 0.1999428 0.2169617 0.2240145 0.2334851 0.2460946 0.3026776 0.3191998 0.3432266 0.3500964 0.4111855 0.4131796 0.6653127 0.6693776 0.7212421 0.7567662 0.9645350 1.0190427 1.1254744 1.1546550 1.1824062 1.1914752 1.2414398 1.2541960 1.3507413 1.3623487 1.4825952 1.5788760 1.5931221 1.6117459 1.6217577 1.6381802 1.6832183 1.7544864 1.8068183 1.8405931 1.9192213 1.9338411 1.9592481 1.9836405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.20000 668 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530549 -3.5524080 -3.5443870 -3.5437588 -3.5418174 -3.5416731 -2.9729472 -2.9729182 -2.1770707 -2.1770579 -2.1768146 -2.1767773 -2.1760220 -2.1760048 -2.1758124 -2.1757969 -2.1746802 -2.1746553 -0.3796093 -0.3696290 0.0205097 0.0242796 0.1457992 0.1596227 0.1842584 0.2018449 0.2169440 0.2243660 0.2343891 0.2458704 0.3023792 0.3191152 0.3396163 0.3493415 0.4165369 0.4203693 0.6606970 0.6773242 0.7342367 0.7803321 0.9226130 0.9806317 1.0862895 1.1330025 1.1909493 1.2268284 1.2445348 1.2853421 1.3492150 1.3726179 1.4946068 1.5784238 1.6127095 1.6266310 1.6414646 1.6719089 1.6846382 1.7502805 1.7987544 1.8522093 1.9188020 1.9344680 1.9495474 1.9852457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 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 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1773.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 603.620 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.26667 669 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530547 -3.5524079 -3.5443873 -3.5437587 -3.5418172 -3.5416737 -2.9729471 -2.9729182 -2.1770698 -2.1770548 -2.1768066 -2.1767750 -2.1760077 -2.1759948 -2.1758192 -2.1757877 -2.1746827 -2.1746532 -0.3791658 -0.3700639 0.0225417 0.0275175 0.1379613 0.1515897 0.1865234 0.2035692 0.2169796 0.2246398 0.2353288 0.2456183 0.3020141 0.3190295 0.3363080 0.3485569 0.4217012 0.4285112 0.6571637 0.6895570 0.7528178 0.8062191 0.8855110 0.9447255 1.0421973 1.0993690 1.1939150 1.2290642 1.2854554 1.3078785 1.3519197 1.3997913 1.5020593 1.5720654 1.6339060 1.6407058 1.6570068 1.6870157 1.7280589 1.7482431 1.7857225 1.8673336 1.8947846 1.9293269 1.9521804 1.9799714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7164.060 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 622.962 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.33333 670 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530550 -3.5524071 -3.5443874 -3.5437585 -3.5418173 -3.5416745 -2.9729470 -2.9729183 -2.1770713 -2.1770541 -2.1768043 -2.1767742 -2.1760190 -2.1759941 -2.1758216 -2.1757986 -2.1746920 -2.1746716 -0.3786980 -0.3705237 0.0246475 0.0309162 0.1311066 0.1439894 0.1880490 0.2049689 0.2170803 0.2247714 0.2361567 0.2453775 0.3016436 0.3189558 0.3337180 0.3478765 0.4259128 0.4361988 0.6562890 0.7038076 0.7751793 0.8304875 0.8563032 0.9153789 0.9989076 1.0613626 1.1969201 1.2260813 1.3098804 1.3188200 1.3779097 1.4380058 1.5070140 1.5646460 1.6400518 1.6539929 1.6700083 1.6964670 1.7503008 1.7777607 1.7820020 1.8630740 1.8816415 1.9137901 1.9476424 1.9778041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2448.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.40000 671 MATRIX SIZE 604 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530551 -3.5524088 -3.5443879 -3.5437589 -3.5418188 -3.5416744 -2.9729469 -2.9729183 -2.1770769 -2.1770644 -2.1768134 -2.1767936 -2.1760287 -2.1760144 -2.1758311 -2.1757965 -2.1746956 -2.1746852 -0.3782922 -0.3709233 0.0264236 0.0338313 0.1259875 0.1379681 0.1889772 0.2059558 0.2172019 0.2247826 0.2367596 0.2451927 0.3013348 0.3189078 0.3319836 0.3473804 0.4288177 0.4421384 0.6574050 0.7177338 0.7963238 0.8333597 0.8501166 0.9017274 0.9613919 1.0238413 1.1995096 1.2236776 1.3153691 1.3217255 1.4222502 1.4743703 1.5105574 1.5595443 1.6387507 1.6631902 1.6679091 1.6897937 1.7642605 1.7851624 1.8168171 1.8505748 1.8717649 1.9094315 1.9445613 1.9823578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 609 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 allocate YL 0.3 MB dimensions 15 609 2 allocate phsc 0.0 MB dimensions 609 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2509.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1737.435 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 654.686 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.46667 672 MATRIX SIZE 609 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5530557 -3.5524095 -3.5443879 -3.5437591 -3.5418198 -3.5416755 -2.9729469 -2.9729184 -2.1770827 -2.1770694 -2.1768202 -2.1768013 -2.1760615 -2.1760350 -2.1758178 -2.1758122 -2.1747138 -2.1747103 -0.3780507 -0.3711622 0.0274532 0.0355462 0.1232412 0.1346028 0.1894140 0.2064638 0.2172937 0.2247529 0.2370718 0.2450906 0.3011609 0.3188808 0.3311223 0.3471213 0.4302832 0.4453695 0.6588205 0.7271270 0.8026796 0.8380193 0.8463934 0.9036022 0.9424311 0.9942375 1.2011109 1.2222503 1.3170761 1.3214926 1.4585584 1.4957851 1.5096307 1.5600388 1.6347198 1.6472220 1.6761018 1.6863769 1.7557771 1.8012872 1.8402481 1.8488096 1.8693904 1.8912706 1.9612838 1.9921093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 667.724 Mflops Seclr4(Backtransform (CPU)) : 0.020 291.853 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.00000 673 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5529123 -3.5526948 -3.5441126 -3.5439012 -3.5417708 -3.5417226 -2.9729365 -2.9729267 -2.1770608 -2.1770589 -2.1768219 -2.1767830 -2.1760168 -2.1760154 -2.1758196 -2.1758152 -2.1746889 -2.1746761 -0.3749228 -0.3711023 0.0155286 0.0161402 0.1730275 0.1742570 0.1799662 0.1889641 0.2192220 0.2218949 0.2364798 0.2413796 0.3082214 0.3149421 0.3438923 0.3441649 0.4054598 0.4058407 0.6645386 0.6701751 0.7134491 0.7174632 1.0569750 1.0588278 1.1251087 1.1264719 1.1765252 1.1948060 1.2335705 1.2423648 1.3592836 1.3667218 1.5133856 1.5513484 1.5726371 1.5859553 1.6107313 1.6157112 1.6876671 1.7200535 1.8216708 1.8298228 1.9397614 1.9456747 1.9792522 1.9831717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2436.180 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 679.864 Mflops Seclr4(Backtransform (CPU)) : 0.020 290.887 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.06667 674 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529123 -3.5526952 -3.5441125 -3.5439016 -3.5417701 -3.5417218 -2.9729365 -2.9729267 -2.1770661 -2.1770642 -2.1768207 -2.1767867 -2.1760239 -2.1760189 -2.1758084 -2.1758055 -2.1746805 -2.1746686 -0.3748929 -0.3711254 0.0159690 0.0166527 0.1684427 0.1715854 0.1830297 0.1906372 0.2192406 0.2219741 0.2365722 0.2413626 0.3081846 0.3149234 0.3429733 0.3437532 0.4071735 0.4075784 0.6643908 0.6683525 0.7167734 0.7244211 1.0260884 1.0414997 1.1399751 1.1465954 1.1764993 1.1996180 1.2251632 1.2392961 1.3627544 1.3686126 1.5183522 1.5606183 1.5755030 1.5870402 1.6133295 1.6209422 1.6865591 1.7187465 1.8214982 1.8311297 1.9408637 1.9453551 1.9761578 1.9826641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 594.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.13333 675 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529115 -3.5526950 -3.5441121 -3.5439013 -3.5417687 -3.5417204 -2.9729365 -2.9729267 -2.1770612 -2.1770598 -2.1768141 -2.1767859 -2.1760122 -2.1760061 -2.1758006 -2.1757972 -2.1746695 -2.1746574 -0.3748066 -0.3711931 0.0172474 0.0181396 0.1608375 0.1650366 0.1870844 0.1936437 0.2192831 0.2221707 0.2368284 0.2413222 0.3080847 0.3148754 0.3408555 0.3425046 0.4116807 0.4123056 0.6642761 0.6659864 0.7281287 0.7403256 0.9832577 1.0019486 1.1346529 1.1453051 1.2062398 1.2126144 1.2291983 1.2327121 1.3685854 1.3728799 1.5285023 1.5770121 1.5854138 1.5973869 1.6242284 1.6343268 1.6842482 1.7160375 1.8205631 1.8347373 1.9403524 1.9453624 1.9683533 1.9798714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1764.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 672.091 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.20000 676 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529107 -3.5526949 -3.5441119 -3.5439014 -3.5417688 -3.5417202 -2.9729364 -2.9729267 -2.1770612 -2.1770563 -2.1767985 -2.1767804 -2.1759997 -2.1759977 -2.1758050 -2.1757906 -2.1746638 -2.1746567 -0.3746740 -0.3713001 0.0192323 0.0204474 0.1524681 0.1570117 0.1903075 0.1964041 0.2193068 0.2223815 0.2371987 0.2412733 0.3079216 0.3147985 0.3383036 0.3408775 0.4176096 0.4188573 0.6631029 0.6689310 0.7458056 0.7614408 0.9415759 0.9613316 1.1009716 1.1173328 1.2094423 1.2238650 1.2561317 1.2731667 1.3720928 1.3802661 1.5363930 1.5798380 1.6049094 1.6158695 1.6487448 1.6556230 1.6864871 1.7155004 1.8173457 1.8400145 1.9293558 1.9450470 1.9576371 1.9744542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 599 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 599 128 allocate hpanel 0.6 MB dimensions 599 128 allocate spanelus 0.6 MB dimensions 599 128 allocate slen 0.6 MB dimensions 599 128 allocate x2 0.6 MB dimensions 599 128 allocate legendre 7.6 MB dimensions 599 13 128 allocate al,bl (row) 0.2 MB dimensions 599 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 599 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 allocate YL 0.3 MB dimensions 15 599 2 allocate phsc 0.0 MB dimensions 599 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3582.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1653.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 636.805 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.26667 677 MATRIX SIZE 599 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529121 -3.5526942 -3.5441120 -3.5439011 -3.5417686 -3.5417207 -2.9729364 -2.9729267 -2.1770666 -2.1770607 -2.1768015 -2.1767861 -2.1760131 -2.1759999 -2.1758118 -2.1758071 -2.1746775 -2.1746680 -0.3745107 -0.3714346 0.0216817 0.0233002 0.1441921 0.1487066 0.1926880 0.1986299 0.2192907 0.2225089 0.2376208 0.2412435 0.3077157 0.3147149 0.3359149 0.3392861 0.4236160 0.4258864 0.6645289 0.6755085 0.7678237 0.7857857 0.9040281 0.9240681 1.0597943 1.0794408 1.2090919 1.2208183 1.3019086 1.3111995 1.3794500 1.3947712 1.5419007 1.5796979 1.6162362 1.6301697 1.6672562 1.6763364 1.7166958 1.7253599 1.8100521 1.8444097 1.9086191 1.9342381 1.9480785 1.9661018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1800.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 654.545 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.33333 678 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529119 -3.5526954 -3.5441115 -3.5439008 -3.5417692 -3.5417216 -2.9729364 -2.9729267 -2.1770662 -2.1770598 -2.1767999 -2.1767904 -2.1760259 -2.1760002 -2.1758170 -2.1757987 -2.1746857 -2.1746733 -0.3743393 -0.3715781 0.0242267 0.0262776 0.1368463 0.1411246 0.1943566 0.2003137 0.2192362 0.2225388 0.2380167 0.2412413 0.3075036 0.3146387 0.3340085 0.3379744 0.4287389 0.4321699 0.6688408 0.6848334 0.7918364 0.8105719 0.8735479 0.8935875 1.0178568 1.0390368 1.2098031 1.2193567 1.3291909 1.3325194 1.4037445 1.4244169 1.5467133 1.5780659 1.6225890 1.6343132 1.6687953 1.6880686 1.7536255 1.7648585 1.7995821 1.8368048 1.8952117 1.9181548 1.9383369 1.9550633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3654.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1566.116 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 790.113 Mflops Seclr4(Backtransform (CPU)) : 0.030 193.925 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.40000 679 MATRIX SIZE 603 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529122 -3.5526960 -3.5441117 -3.5439011 -3.5417705 -3.5417216 -2.9729363 -2.9729268 -2.1770717 -2.1770649 -2.1768037 -2.1767931 -2.1760242 -2.1760138 -2.1758142 -2.1757960 -2.1746924 -2.1746844 -0.3741918 -0.3717041 0.0263835 0.0288138 0.1312851 0.1352623 0.1954156 0.2014523 0.2191767 0.2225013 0.2383283 0.2412540 0.3073241 0.3145778 0.3327108 0.3370481 0.4323849 0.4368145 0.6746360 0.6949487 0.8109851 0.8270795 0.8575126 0.8785964 0.9795657 1.0007252 1.2107452 1.2186327 1.3372545 1.3395347 1.4430605 1.4615555 1.5496293 1.5761695 1.6260457 1.6346208 1.6663660 1.6799878 1.7790985 1.7897260 1.8101385 1.8274760 1.8891803 1.9050911 1.9360850 1.9518742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2472.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 659.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 293.789 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.46667 680 MATRIX SIZE 606 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5529128 -3.5526961 -3.5441113 -3.5439013 -3.5417713 -3.5417230 -2.9729363 -2.9729268 -2.1770703 -2.1770664 -2.1767959 -2.1767952 -2.1760369 -2.1760347 -2.1758109 -2.1758108 -2.1747117 -2.1747084 -0.3741047 -0.3717801 0.0276384 0.0302955 0.1282694 0.1320367 0.1959322 0.2020340 0.2191375 0.2224569 0.2384952 0.2412649 0.3072243 0.3145420 0.3320574 0.3365745 0.4342555 0.4392654 0.6790281 0.7020917 0.8136323 0.8275157 0.8628632 0.8855284 0.9529639 0.9718725 1.2113880 1.2182942 1.3394271 1.3407389 1.4749270 1.4880005 1.5480874 1.5759651 1.6253958 1.6420393 1.6570520 1.6642737 1.7720068 1.7908961 1.8438518 1.8506713 1.8691119 1.8835972 1.9507590 1.9631827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.00000 681 MATRIX SIZE 598 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5531960 -3.5524232 -3.5443745 -3.5436226 -3.5418333 -3.5416583 -2.9729494 -2.9729143 -2.1770593 -2.1770537 -2.1768043 -2.1767650 -2.1760414 -2.1760079 -2.1757905 -2.1757845 -2.1746777 -2.1746725 -0.3801417 -0.3665275 0.0160938 0.0184649 0.1650675 0.1736924 0.1755935 0.2064590 0.2157772 0.2243503 0.2244901 0.2456900 0.3004594 0.3212243 0.3456681 0.3499859 0.4041951 0.4057083 0.6520631 0.6727357 0.7122772 0.7264345 1.0480934 1.0521050 1.1305032 1.1430169 1.2046351 1.2071718 1.2107689 1.2749315 1.2950411 1.3680506 1.4502897 1.5558561 1.5874818 1.6077533 1.6129211 1.6134512 1.7289327 1.7794932 1.8372772 1.8511053 1.8583265 1.8946129 1.9393077 1.9658452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3528.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1628.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.06667 682 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531976 -3.5524230 -3.5443752 -3.5436226 -3.5418325 -3.5416584 -2.9729494 -2.9729144 -2.1770648 -2.1770434 -2.1767992 -2.1767697 -2.1760199 -2.1760092 -2.1758065 -2.1757973 -2.1746652 -2.1746522 -0.3800495 -0.3666238 0.0164821 0.0191117 0.1608260 0.1737673 0.1766510 0.2066123 0.2157761 0.2245234 0.2250429 0.2456338 0.3003081 0.3212243 0.3443263 0.3497874 0.4057697 0.4074566 0.6556577 0.6701213 0.7102838 0.7360453 1.0077953 1.0618251 1.1390928 1.1606186 1.1675223 1.1984113 1.2390183 1.2840098 1.2981612 1.3607770 1.4568612 1.5700964 1.5890156 1.6081184 1.6127549 1.6170712 1.7282856 1.7766477 1.8351943 1.8546376 1.8606985 1.9005080 1.9382344 1.9650872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 810.576 Mflops Seclr4(Backtransform (CPU)) : 0.030 190.085 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.40000 0.13333 683 MATRIX SIZE 597 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531978 -3.5524230 -3.5443753 -3.5436226 -3.5418315 -3.5416586 -2.9729493 -2.9729144 -2.1770667 -2.1770426 -2.1767998 -2.1767698 -2.1760218 -2.1760118 -2.1758113 -2.1758086 -2.1746755 -2.1746530 -0.3797810 -0.3669046 0.0176140 0.0209994 0.1531921 0.1687254 0.1806771 0.2070478 0.2157876 0.2249802 0.2264138 0.2454655 0.2998819 0.3212231 0.3410560 0.3492611 0.4097014 0.4123651 0.6642423 0.6663252 0.7118237 0.7552778 0.9629334 1.0337543 1.1196832 1.1647416 1.1827301 1.1935676 1.2560414 1.3053812 1.3090091 1.3469098 1.4733063 1.5963068 1.5967616 1.6114364 1.6141449 1.6311861 1.7276633 1.7688742 1.8294743 1.8627428 1.8665387 1.9173471 1.9348729 1.9640916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3510.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1620.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 624.133 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.20000 684 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531981 -3.5524227 -3.5443752 -3.5436217 -3.5418311 -3.5416589 -2.9729492 -2.9729145 -2.1770628 -2.1770397 -2.1767971 -2.1767650 -2.1760077 -2.1760059 -2.1758118 -2.1758018 -2.1746754 -2.1746653 -0.3793628 -0.3673408 0.0193709 0.0239527 0.1447872 0.1614880 0.1838011 0.2077096 0.2158812 0.2255215 0.2281013 0.2451952 0.2992387 0.3212395 0.3371870 0.3485637 0.4144983 0.4195180 0.6585291 0.6836711 0.7181431 0.7789378 0.9207228 0.9986963 1.0692518 1.1375146 1.2026285 1.2339209 1.2650649 1.3118384 1.3268373 1.3555535 1.4905432 1.6021310 1.6057929 1.6175854 1.6313888 1.6716586 1.7294416 1.7564235 1.8209550 1.8697382 1.8727295 1.9302393 1.9428659 1.9666326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 6950.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1604.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 617.860 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.715 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.26667 685 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531977 -3.5524229 -3.5443743 -3.5436221 -3.5418311 -3.5416583 -2.9729491 -2.9729145 -2.1770656 -2.1770381 -2.1767974 -2.1767638 -2.1760046 -2.1759894 -2.1758170 -2.1757955 -2.1746746 -2.1746441 -0.3788417 -0.3678819 0.0215380 0.0276442 0.1365633 0.1532568 0.1859840 0.2084744 0.2161117 0.2259709 0.2297055 0.2448670 0.2984698 0.3212352 0.3337012 0.3478469 0.4189953 0.4276534 0.6549721 0.7069699 0.7278009 0.8051114 0.8831391 0.9654294 1.0187601 1.1007592 1.2106458 1.2709189 1.2745721 1.3152790 1.3324333 1.3988323 1.5013414 1.5997162 1.6022444 1.6475809 1.6510007 1.7251760 1.7353224 1.7369852 1.8121986 1.8662287 1.8754351 1.9299466 1.9731412 1.9789608 1.9875792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.33333 686 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531980 -3.5524226 -3.5443750 -3.5436221 -3.5418317 -3.5416597 -2.9729489 -2.9729146 -2.1770685 -2.1770546 -2.1767907 -2.1767816 -2.1760149 -2.1760104 -2.1758157 -2.1757849 -2.1746885 -2.1746685 -0.3782908 -0.3684525 0.0237898 0.0315548 0.1293403 0.1452868 0.1874036 0.2091672 0.2164943 0.2262258 0.2309881 0.2445346 0.2977135 0.3212399 0.3310202 0.3472133 0.4225692 0.4353710 0.6540713 0.7350088 0.7393134 0.8304944 0.8528324 0.9380760 0.9701657 1.0612479 1.2166909 1.2754800 1.2832140 1.3162033 1.3707563 1.4449134 1.5064464 1.5921882 1.6023057 1.6630554 1.6895128 1.7082084 1.7488981 1.7712238 1.8106517 1.8502601 1.8728691 1.9326322 1.9519697 1.9966206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2400.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.40000 687 MATRIX SIZE 600 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531980 -3.5524243 -3.5443751 -3.5436222 -3.5418322 -3.5416599 -2.9729489 -2.9729147 -2.1770722 -2.1770565 -2.1768065 -2.1767818 -2.1760295 -2.1760018 -2.1758345 -2.1758012 -2.1746880 -2.1746772 -0.3778117 -0.3689474 0.0256971 0.0349462 0.1239138 0.1388772 0.1882504 0.2096644 0.2169174 0.2262975 0.2318778 0.2442700 0.2971176 0.3212372 0.3292682 0.3467526 0.4249981 0.4413612 0.6551435 0.7504715 0.7653827 0.8267128 0.8542215 0.9237267 0.9260967 1.0230023 1.2211651 1.2789887 1.2796424 1.3157673 1.4201209 1.4843367 1.5088187 1.5856763 1.6036578 1.6643000 1.6859303 1.7142597 1.7715460 1.7793530 1.8308056 1.8464532 1.8654326 1.9051070 1.9585835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 606 allocate HS 2.8 MB allocate Z 13.9 MB allocate spanel 0.6 MB dimensions 606 128 allocate hpanel 0.6 MB dimensions 606 128 allocate spanelus 0.6 MB dimensions 606 128 allocate slen 0.6 MB dimensions 606 128 allocate x2 0.6 MB dimensions 606 128 allocate legendre 7.7 MB dimensions 606 13 128 allocate al,bl (row) 0.2 MB dimensions 606 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 606 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) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 606 2 allocate phsc 0.0 MB dimensions 606 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7418.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1854.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 645.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.46667 688 MATRIX SIZE 606 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531980 -3.5524249 -3.5443762 -3.5436223 -3.5418336 -3.5416610 -2.9729488 -2.9729147 -2.1770777 -2.1770605 -2.1768070 -2.1768052 -2.1760684 -2.1760224 -2.1758178 -2.1758087 -2.1747123 -2.1747081 -0.3775257 -0.3692425 0.0268068 0.0369591 0.1209836 0.1352611 0.1886395 0.2099146 0.2172122 0.2262845 0.2323156 0.2441207 0.2967898 0.3212315 0.3284103 0.3465074 0.4262112 0.4446246 0.6565198 0.7577199 0.7907334 0.8151777 0.8600598 0.8939099 0.9288357 0.9930340 1.2237029 1.2765342 1.2810051 1.3151304 1.4582468 1.5055248 1.5098670 1.5818920 1.6077198 1.6375770 1.6947563 1.7227300 1.7504718 1.8189869 1.8408976 1.8505619 1.8618422 1.8814923 1.9725610 1.9843572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 603 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 603 128 allocate hpanel 0.6 MB dimensions 603 128 allocate spanelus 0.6 MB dimensions 603 128 allocate slen 0.6 MB dimensions 603 128 allocate x2 0.6 MB dimensions 603 128 allocate legendre 7.7 MB dimensions 603 13 128 allocate al,bl (row) 0.2 MB dimensions 603 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 603 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 603 2 allocate phsc 0.0 MB dimensions 603 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7308.541 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1686.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 635.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.774 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.00000 689 MATRIX SIZE 603 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531957 -3.5527256 -3.5440888 -3.5436319 -3.5417985 -3.5416936 -2.9729404 -2.9729192 -2.1770513 -2.1770454 -2.1768147 -2.1767750 -2.1760326 -2.1760227 -2.1758220 -2.1758136 -2.1746811 -2.1746728 -0.3743710 -0.3659667 0.0121229 0.0133761 0.1754106 0.1759427 0.1773200 0.2040701 0.2170561 0.2237404 0.2243153 0.2411147 0.3022285 0.3207993 0.3383078 0.3392554 0.4039448 0.4047199 0.6506701 0.6645229 0.7052220 0.7128896 1.0580837 1.0627377 1.1396421 1.1542128 1.2088288 1.2102582 1.2320973 1.2555590 1.3253313 1.3550852 1.4857242 1.5530772 1.5906063 1.6034517 1.6215624 1.6242304 1.7217036 1.7843392 1.8097262 1.8502945 1.8807263 1.8964715 1.9435704 1.9804278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.06667 690 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531948 -3.5527254 -3.5440883 -3.5436318 -3.5417977 -3.5416911 -2.9729404 -2.9729192 -2.1770556 -2.1770434 -2.1768144 -2.1767708 -2.1760336 -2.1760141 -2.1758033 -2.1757999 -2.1746695 -2.1746585 -0.3743132 -0.3660263 0.0125943 0.0140098 0.1687469 0.1744007 0.1820136 0.2044868 0.2170788 0.2239515 0.2247073 0.2410413 0.3020268 0.3207915 0.3378164 0.3383854 0.4055027 0.4064008 0.6537350 0.6629750 0.7049191 0.7206529 1.0237849 1.0597216 1.1531159 1.1635227 1.1783962 1.2146263 1.2461769 1.2656225 1.3295274 1.3550503 1.4910606 1.5635771 1.5922511 1.6034432 1.6225797 1.6283054 1.7196837 1.7818700 1.8092490 1.8527454 1.8812401 1.8989972 1.9461457 1.9792634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 633.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.13333 691 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531960 -3.5527255 -3.5440883 -3.5436316 -3.5417963 -3.5416918 -2.9729403 -2.9729192 -2.1770615 -2.1770480 -2.1768137 -2.1767780 -2.1760337 -2.1760167 -2.1758032 -2.1758016 -2.1746650 -2.1746528 -0.3741469 -0.3662009 0.0139626 0.0158498 0.1603418 0.1688231 0.1863882 0.2054631 0.2170943 0.2244740 0.2257137 0.2408234 0.3014384 0.3207735 0.3356879 0.3370789 0.4094378 0.4110123 0.6599193 0.6629912 0.7090187 0.7370403 0.9802036 1.0275781 1.1213826 1.1551179 1.2058427 1.2197165 1.2633496 1.2875475 1.3402474 1.3552393 1.5049268 1.5862033 1.6014839 1.6054188 1.6273579 1.6389898 1.7146113 1.7752986 1.8078769 1.8589282 1.8827013 1.9028160 1.9549161 1.9769080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.20000 692 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531957 -3.5527255 -3.5440882 -3.5436316 -3.5417967 -3.5416918 -2.9729403 -2.9729192 -2.1770594 -2.1770468 -2.1768079 -2.1767776 -2.1760220 -2.1760152 -2.1758173 -2.1758031 -2.1746750 -2.1746502 -0.3738873 -0.3664723 0.0160892 0.0187233 0.1513122 0.1610544 0.1895507 0.2066409 0.2170397 0.2251090 0.2270338 0.2404960 0.3005647 0.3207365 0.3328503 0.3357673 0.4143925 0.4174866 0.6586676 0.6772465 0.7183022 0.7583596 0.9379557 0.9903388 1.0724821 1.1206937 1.2291229 1.2575919 1.2721718 1.3172710 1.3489803 1.3640434 1.5201925 1.5948124 1.6145729 1.6266680 1.6367810 1.6634885 1.7091475 1.7654125 1.8061368 1.8657790 1.8816224 1.9042813 1.9685399 1.9771416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1746.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1746.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 635.105 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.26667 693 MATRIX SIZE 594 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531954 -3.5527250 -3.5440877 -3.5436312 -3.5417959 -3.5416915 -2.9729402 -2.9729193 -2.1770588 -2.1770477 -2.1767952 -2.1767838 -2.1760100 -2.1759988 -2.1758065 -2.1757865 -2.1746733 -2.1746490 -0.3735640 -0.3668090 0.0187232 0.0223066 0.1424197 0.1524206 0.1917465 0.2078509 0.2169293 0.2256424 0.2283477 0.2401295 0.2995531 0.3207043 0.3303222 0.3344795 0.4191649 0.4245274 0.6601367 0.6954927 0.7325136 0.7830240 0.8995532 0.9547056 1.0234294 1.0795300 1.2371348 1.2742187 1.3054156 1.3364694 1.3565297 1.3958142 1.5303635 1.5938588 1.6279741 1.6420687 1.6593773 1.7020915 1.7122882 1.7515761 1.8057444 1.8619154 1.8764028 1.9081661 1.9684629 1.9908365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3546.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 644.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.127 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.33333 694 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531959 -3.5527261 -3.5440879 -3.5436312 -3.5417964 -3.5416930 -2.9729401 -2.9729193 -2.1770593 -2.1770495 -2.1767884 -2.1767856 -2.1760276 -2.1760061 -2.1758173 -2.1757900 -2.1746761 -2.1746619 -0.3732222 -0.3671646 0.0214712 0.0260878 0.1345258 0.1441946 0.1932040 0.2089613 0.2167986 0.2259648 0.2294340 0.2397910 0.2985921 0.3206623 0.3284201 0.3333840 0.4230345 0.4308898 0.6644130 0.7149466 0.7518334 0.8090383 0.8670366 0.9236412 0.9769861 1.0375623 1.2425019 1.2764163 1.3242485 1.3430756 1.3900273 1.4394207 1.5360123 1.5915750 1.6313235 1.6515556 1.6836350 1.7112949 1.7404674 1.7568546 1.8090250 1.8371077 1.8750138 1.9126047 1.9582458 1.9918294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 572.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.40000 695 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531962 -3.5527263 -3.5440872 -3.5436314 -3.5417980 -3.5416926 -2.9729401 -2.9729193 -2.1770609 -2.1770480 -2.1767858 -2.1767764 -2.1760298 -2.1760176 -2.1758032 -2.1757984 -2.1746882 -2.1746746 -0.3729248 -0.3674729 0.0238126 0.0293522 0.1285376 0.1376548 0.1940934 0.2098339 0.2167048 0.2260874 0.2301997 0.2395404 0.2978530 0.3206210 0.3272111 0.3326020 0.4256996 0.4356282 0.6701284 0.7319342 0.7751222 0.8303938 0.8446186 0.9008542 0.9374219 0.9984228 1.2461941 1.2773549 1.3263361 1.3446708 1.4373310 1.4800011 1.5391491 1.5903165 1.6307662 1.6510498 1.6893341 1.7015107 1.7627806 1.7857954 1.8170781 1.8246102 1.8703800 1.9036298 1.9566940 1.9887087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1809.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 643.205 Mflops Seclr4(Backtransform (CPU)) : 0.030 195.651 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.46667 696 MATRIX SIZE 601 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531960 -3.5527268 -3.5440875 -3.5436309 -3.5417989 -3.5416942 -2.9729400 -2.9729194 -2.1770647 -2.1770460 -2.1767885 -2.1767713 -2.1760497 -2.1760291 -2.1758147 -2.1758083 -2.1747064 -2.1746991 -0.3727468 -0.3676572 0.0251802 0.0312815 0.1252818 0.1339927 0.1945183 0.2103138 0.2166599 0.2261049 0.2305844 0.2394123 0.2974543 0.3205974 0.3266123 0.3321979 0.4270379 0.4381360 0.6744496 0.7423576 0.7947554 0.8289260 0.8448674 0.8883485 0.9176418 0.9689529 1.2481800 1.2776262 1.3261905 1.3448387 1.4736679 1.5043566 1.5400081 1.5915163 1.6292374 1.6386996 1.6917306 1.6942151 1.7541956 1.8123163 1.8265404 1.8446570 1.8633268 1.8825567 1.9649005 1.9858540 1.9978806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 604 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 604 128 allocate hpanel 0.6 MB dimensions 604 128 allocate spanelus 0.6 MB dimensions 604 128 allocate slen 0.6 MB dimensions 604 128 allocate x2 0.6 MB dimensions 604 128 allocate legendre 7.7 MB dimensions 604 13 128 allocate al,bl (row) 0.2 MB dimensions 604 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 604 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 604 2 allocate phsc 0.0 MB dimensions 604 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3672.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1694.991 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 652.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 583.706 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.00000 697 MATRIX SIZE 604 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5531154 -3.5529579 -3.5438664 -3.5437130 -3.5417632 -3.5417281 -2.9729323 -2.9729252 -2.1770498 -2.1770497 -2.1767962 -2.1767863 -2.1760390 -2.1760367 -2.1758198 -2.1758185 -2.1746763 -2.1746737 -0.3699228 -0.3670794 0.0101247 0.0105089 0.1768552 0.1768576 0.1867558 0.1961581 0.2193001 0.2216885 0.2300410 0.2362439 0.3074884 0.3154803 0.3332705 0.3348394 0.4039955 0.4042282 0.6530275 0.6579333 0.7024641 0.7048344 1.0653084 1.0674251 1.1465668 1.1527072 1.2181991 1.2229433 1.2347001 1.2347412 1.3447456 1.3507424 1.5268747 1.5541392 1.5884931 1.5917601 1.6161274 1.6176633 1.7303019 1.7565926 1.8234691 1.8474976 1.8894977 1.8943560 1.9698330 1.9852780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.020 288.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.06667 698 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531153 -3.5529577 -3.5438662 -3.5437129 -3.5417624 -3.5417272 -2.9729323 -2.9729252 -2.1770494 -2.1770444 -2.1767921 -2.1767805 -2.1760320 -2.1760212 -2.1758164 -2.1758071 -2.1746678 -2.1746634 -0.3699037 -0.3671001 0.0106628 0.0111023 0.1729022 0.1743012 0.1891219 0.1972071 0.2194753 0.2219028 0.2300927 0.2361770 0.3073015 0.3153857 0.3327431 0.3341483 0.4055628 0.4058445 0.6547891 0.6579761 0.7046637 0.7099752 1.0389053 1.0516034 1.1570324 1.1609242 1.1999972 1.2194735 1.2423545 1.2527360 1.3499007 1.3560419 1.5318333 1.5617129 1.5890524 1.5920717 1.6174423 1.6223811 1.7285813 1.7552527 1.8229792 1.8482869 1.8902816 1.8964405 1.9700124 1.9828366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1764.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.13333 699 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531144 -3.5529573 -3.5438666 -3.5437128 -3.5417609 -3.5417256 -2.9729322 -2.9729252 -2.1770562 -2.1770422 -2.1768106 -2.1767757 -2.1760287 -2.1760104 -2.1757970 -2.1757937 -2.1746575 -2.1746512 -0.3698482 -0.3671604 0.0122269 0.0128271 0.1652115 0.1678243 0.1925626 0.1992775 0.2198796 0.2224437 0.2302559 0.2359974 0.3067579 0.3151105 0.3314069 0.3324355 0.4096625 0.4101757 0.6588604 0.6602789 0.7128922 0.7226187 0.9977751 1.0143953 1.1297896 1.1420925 1.2274531 1.2374309 1.2574591 1.2680863 1.3615756 1.3662403 1.5442366 1.5817221 1.5902667 1.5971398 1.6246486 1.6331914 1.7237951 1.7516266 1.8217549 1.8505494 1.8920231 1.9008642 1.9699391 1.9764460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1628.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.20000 700 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531153 -3.5529568 -3.5438659 -3.5437133 -3.5417607 -3.5417261 -2.9729322 -2.9729252 -2.1770536 -2.1770499 -2.1767958 -2.1767924 -2.1760208 -2.1760139 -2.1757983 -2.1757926 -2.1746603 -2.1746549 -0.3697625 -0.3672549 0.0146607 0.0155140 0.1562652 0.1594263 0.1953250 0.2012873 0.2202663 0.2230593 0.2305581 0.2357573 0.3059396 0.3146770 0.3297816 0.3304261 0.4149819 0.4160276 0.6624164 0.6691025 0.7269289 0.7407814 0.9562371 0.9745215 1.0850094 1.1021072 1.2491420 1.2639646 1.2806038 1.3014387 1.3718241 1.3774115 1.5559637 1.5893501 1.6048322 1.6130229 1.6421999 1.6526263 1.7173117 1.7465168 1.8199076 1.8530887 1.8916300 1.9049002 1.9652979 1.9714219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2340.499 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1755.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 624.133 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.26667 701 MATRIX SIZE 595 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531153 -3.5529579 -3.5438657 -3.5437130 -3.5417612 -3.5417257 -2.9729322 -2.9729252 -2.1770554 -2.1770436 -2.1767940 -2.1767881 -2.1760139 -2.1760059 -2.1758102 -2.1757994 -2.1746632 -2.1746449 -0.3696555 -0.3673722 0.0176794 0.0188543 0.1471673 0.1504734 0.1973751 0.2029762 0.2204588 0.2235511 0.2309712 0.2355466 0.3049950 0.3141423 0.3282771 0.3286699 0.4202915 0.4220975 0.6690240 0.6811496 0.7459621 0.7631181 0.9177213 0.9368073 1.0385245 1.0580654 1.2556871 1.2681289 1.3262350 1.3386792 1.3825042 1.3948059 1.5627322 1.5888518 1.6202342 1.6267896 1.6741356 1.6843182 1.7146933 1.7410264 1.8161889 1.8491552 1.8882529 1.9065343 1.9565808 1.9700788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 286.083 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.33333 702 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531156 -3.5529581 -3.5438660 -3.5437130 -3.5417616 -3.5417272 -2.9729321 -2.9729252 -2.1770578 -2.1770475 -2.1767922 -2.1767822 -2.1760321 -2.1760106 -2.1758044 -2.1758031 -2.1746749 -2.1746641 -0.3695421 -0.3674956 0.0208416 0.0223659 0.1389332 0.1421529 0.1988356 0.2043182 0.2204620 0.2238135 0.2314037 0.2354019 0.3040906 0.3135959 0.3270927 0.3273917 0.4247282 0.4273650 0.6782871 0.6952751 0.7687722 0.7880012 0.8844276 0.9037591 0.9939685 1.0147164 1.2594667 1.2704080 1.3511786 1.3572452 1.4114279 1.4290679 1.5669171 1.5877913 1.6298185 1.6338888 1.6908756 1.7050185 1.7419660 1.7475711 1.8086095 1.8290330 1.8885571 1.9040832 1.9541882 1.9686702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1661.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 640.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 576.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.40000 703 MATRIX SIZE 600 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531159 -3.5529582 -3.5438660 -3.5437131 -3.5417630 -3.5417280 -2.9729321 -2.9729252 -2.1770543 -2.1770485 -2.1767858 -2.1767821 -2.1760329 -2.1760315 -2.1758045 -2.1758037 -2.1746914 -2.1746894 -0.3694433 -0.3676026 0.0235462 0.0253812 0.1326006 0.1356448 0.1997901 0.2052799 0.2203673 0.2238854 0.2317590 0.2353302 0.3033951 0.3131541 0.3262926 0.3266060 0.4278354 0.4311537 0.6883090 0.7091732 0.7925370 0.8118158 0.8596232 0.8790374 0.9548218 0.9754521 1.2619198 1.2717999 1.3566410 1.3622386 1.4542646 1.4696440 1.5690414 1.5866375 1.6351320 1.6379218 1.6827575 1.6992112 1.7703932 1.7880444 1.8004602 1.8113533 1.8867772 1.8976511 1.9598163 1.9710194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 661.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 588.906 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.48000 0.46667 704 MATRIX SIZE 602 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5531159 -3.5529582 -3.5438662 -3.5437132 -3.5417637 -3.5417286 -2.9729321 -2.9729252 -2.1770552 -2.1770494 -2.1767875 -2.1767835 -2.1760403 -2.1760392 -2.1758100 -2.1758094 -2.1747052 -2.1747040 -0.3693841 -0.3676664 0.0251312 0.0271552 0.1291276 0.1320373 0.2002670 0.2057886 0.2202862 0.2238774 0.2319565 0.2353080 0.3030168 0.3129047 0.3258916 0.3262352 0.4294177 0.4331148 0.6953732 0.7185823 0.8090926 0.8259198 0.8483332 0.8690314 0.9287692 0.9472280 1.2631917 1.2724701 1.3575198 1.3633145 1.4868309 1.4976475 1.5682897 1.5858963 1.6355064 1.6427440 1.6730648 1.6853447 1.7670790 1.7897855 1.8278735 1.8352268 1.8762104 1.8828147 1.9663279 1.9776744 1.9978569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1678.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 570.786 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.00000 705 MATRIX SIZE 602 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5532567 -3.5529727 -3.5438556 -3.5435770 -3.5417771 -3.5417122 -2.9729342 -2.9729213 -2.1770464 -2.1770421 -2.1768146 -2.1767714 -2.1760544 -2.1760265 -2.1758254 -2.1757945 -2.1746763 -2.1746715 -0.3695224 -0.3643318 0.0081119 0.0087692 0.1773865 0.1774359 0.1859043 0.2065095 0.2178587 0.2222582 0.2225212 0.2382425 0.3025204 0.3221969 0.3258391 0.3327244 0.4034039 0.4038178 0.6462507 0.6556377 0.6981382 0.7021090 1.0664261 1.0706216 1.1542538 1.1764820 1.2017186 1.2289103 1.2332616 1.2625506 1.3336128 1.3474911 1.5127198 1.5532417 1.5987103 1.6049089 1.6186247 1.6188861 1.7542258 1.8002313 1.8180262 1.8372743 1.8522835 1.8899978 1.9412749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 601 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) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 601 2 allocate phsc 0.0 MB dimensions 601 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2412.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1669.860 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 804.007 Mflops Seclr4(Backtransform (CPU)) : 0.040 142.223 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.06667 706 MATRIX SIZE 601 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532587 -3.5529731 -3.5438541 -3.5435771 -3.5417764 -3.5417116 -2.9729342 -2.9729213 -2.1770503 -2.1770450 -2.1768011 -2.1767827 -2.1760594 -2.1760394 -2.1758241 -2.1758130 -2.1746669 -2.1746540 -0.3694892 -0.3643715 0.0086576 0.0094168 0.1731338 0.1753015 0.1885445 0.2066421 0.2185785 0.2223953 0.2225731 0.2381279 0.3021410 0.3221956 0.3253069 0.3320213 0.4048802 0.4054014 0.6496812 0.6557053 0.6984158 0.7077948 1.0379356 1.0622592 1.1641098 1.1662305 1.1892078 1.2267441 1.2558976 1.2777650 1.3368439 1.3503695 1.5173325 1.5607534 1.5996088 1.6047786 1.6204892 1.6216568 1.7518899 1.7965625 1.8183254 1.8413178 1.8527087 1.8897291 1.9458171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2316.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1604.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 646.598 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.319 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.13333 707 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532584 -3.5529725 -3.5438537 -3.5435765 -3.5417747 -3.5417115 -2.9729341 -2.9729213 -2.1770473 -2.1770289 -2.1767926 -2.1767717 -2.1760241 -2.1760129 -2.1758101 -2.1757941 -2.1746562 -2.1746401 -0.3693921 -0.3644864 0.0102469 0.0113038 0.1651111 0.1695367 0.1920721 0.2070445 0.2202627 0.2221139 0.2233419 0.2377956 0.3010918 0.3222027 0.3239198 0.3303321 0.4086871 0.4096786 0.6567818 0.6598876 0.7023067 0.7208111 0.9963450 1.0303076 1.1161916 1.1431168 1.2273749 1.2442921 1.2804984 1.3035245 1.3459591 1.3562026 1.5299866 1.5796821 1.6042002 1.6063736 1.6257899 1.6302336 1.7456102 1.7880027 1.8197796 1.8492577 1.8539868 1.8887354 1.9578593 1.9996996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 595 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 595 128 allocate hpanel 0.6 MB dimensions 595 128 allocate spanelus 0.6 MB dimensions 595 128 allocate slen 0.6 MB dimensions 595 128 allocate x2 0.6 MB dimensions 595 128 allocate legendre 7.6 MB dimensions 595 13 128 allocate al,bl (row) 0.2 MB dimensions 595 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 595 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 595 2 allocate phsc 0.0 MB dimensions 595 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3510.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1755.374 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 624.133 Mflops Seclr4(Backtransform (CPU)) : 0.020 283.220 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.20000 708 MATRIX SIZE 595 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532585 -3.5529731 -3.5438539 -3.5435767 -3.5417751 -3.5417114 -2.9729341 -2.9729213 -2.1770494 -2.1770376 -2.1767887 -2.1767758 -2.1760178 -2.1760160 -2.1758147 -2.1757945 -2.1746633 -2.1746501 -0.3692405 -0.3646652 0.0127215 0.0142477 0.1558843 0.1614737 0.1947823 0.2076881 0.2216755 0.2221985 0.2243078 0.2372861 0.2995747 0.3221247 0.3222066 0.3284147 0.4135167 0.4155020 0.6602855 0.6765630 0.7098685 0.7391147 0.9545412 0.9936901 1.0643518 1.1018563 1.2582142 1.2826501 1.2939732 1.3396524 1.3569062 1.3617683 1.5451884 1.5924807 1.6149213 1.6170312 1.6370129 1.6506061 1.7372735 1.7767139 1.8228540 1.8534419 1.8553633 1.8875100 1.9731684 1.9960932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 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 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2316.976 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1604.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 646.598 Mflops Seclr4(Backtransform (CPU)) : 0.020 281.319 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.26667 709 MATRIX SIZE 593 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532587 -3.5529734 -3.5438540 -3.5435765 -3.5417747 -3.5417114 -2.9729340 -2.9729213 -2.1770485 -2.1770379 -2.1767878 -2.1767768 -2.1760179 -2.1760126 -2.1758144 -2.1757763 -2.1746574 -2.1746473 -0.3690507 -0.3648862 0.0157928 0.0179189 0.1465304 0.1525031 0.1967351 0.2085191 0.2211630 0.2239291 0.2251929 0.2366925 0.2979273 0.3203412 0.3222191 0.3267995 0.4182085 0.4215968 0.6668744 0.6990673 0.7202779 0.7615412 0.9156933 0.9586251 1.0131516 1.0572111 1.2696572 1.3012573 1.3298969 1.3648714 1.3665226 1.3887043 1.5559007 1.5939913 1.6242915 1.6279683 1.6648378 1.6900188 1.7295641 1.7622173 1.8274273 1.8439806 1.8553071 1.8890449 1.9853056 1.9997919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1764.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 830.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.44000 0.33333 710 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532587 -3.5529735 -3.5438542 -3.5435767 -3.5417761 -3.5417129 -2.9729340 -2.9729214 -2.1770495 -2.1770364 -2.1767887 -2.1767721 -2.1760318 -2.1760185 -2.1758184 -2.1757955 -2.1746810 -2.1746613 -0.3688489 -0.3651183 0.0190121 0.0217930 0.1380762 0.1439622 0.1980959 0.2094048 0.2206651 0.2252565 0.2258281 0.2361231 0.2964537 0.3188428 0.3222090 0.3256424 0.4220386 0.4269047 0.6761003 0.7262078 0.7323836 0.7866375 0.8817732 0.9280617 0.9644064 1.0135329 1.2760131 1.3057321 1.3476755 1.3690175 1.4028690 1.4363624 1.5618432 1.5936256 1.6286568 1.6326655 1.7015162 1.7303287 1.7365859 1.7439816 1.8190374 1.8323516 1.8528424 1.8912504 1.9925123 1.9927557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3564.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 619.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.106 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.40000 711 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532588 -3.5529740 -3.5438540 -3.5435768 -3.5417776 -3.5417125 -2.9729339 -2.9729214 -2.1770522 -2.1770387 -2.1767887 -2.1767690 -2.1760379 -2.1760379 -2.1758075 -2.1758050 -2.1746995 -2.1746811 -0.3686721 -0.3653190 0.0217679 0.0251364 0.1315778 0.1371814 0.1989690 0.2101582 0.2202675 0.2261459 0.2261845 0.2356905 0.2953754 0.3177778 0.3222014 0.3249357 0.4246816 0.4307402 0.6860755 0.7441301 0.7554572 0.8114387 0.8552735 0.9055757 0.9207926 0.9740379 1.2798672 1.3085765 1.3483688 1.3706317 1.4507523 1.4793688 1.5652529 1.5935712 1.6304920 1.6305462 1.7097695 1.7228574 1.7665603 1.7681756 1.8012073 1.8356279 1.8478460 1.8890547 1.9817037 1.9910008 1.9940567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1644.978 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 663.092 Mflops Seclr4(Backtransform (CPU)) : 0.010 581.106 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.46667 712 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532588 -3.5529735 -3.5438541 -3.5435769 -3.5417775 -3.5417141 -2.9729339 -2.9729214 -2.1770452 -2.1770397 -2.1767815 -2.1767652 -2.1760374 -2.1760355 -2.1758079 -2.1758076 -2.1747044 -2.1746983 -0.3685659 -0.3654382 0.0233856 0.0271116 0.1280137 0.1333893 0.1994022 0.2106040 0.2200467 0.2263231 0.2265818 0.2354653 0.2948157 0.3172285 0.3222006 0.3245883 0.4260077 0.4327369 0.6931031 0.7519209 0.7793198 0.8290809 0.8394508 0.8897733 0.8962942 0.9455164 1.2817816 1.3100176 1.3475806 1.3710636 1.4859816 1.5060246 1.5669521 1.5943382 1.6227056 1.6310364 1.7088110 1.7103617 1.7510664 1.8073491 1.8230526 1.8385190 1.8424327 1.8780509 1.9724379 1.9761540 1.9999839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 602 allocate HS 2.8 MB allocate Z 13.8 MB allocate spanel 0.6 MB dimensions 602 128 allocate hpanel 0.6 MB dimensions 602 128 allocate spanelus 0.6 MB dimensions 602 128 allocate slen 0.6 MB dimensions 602 128 allocate x2 0.6 MB dimensions 602 128 allocate legendre 7.6 MB dimensions 602 13 128 allocate al,bl (row) 0.2 MB dimensions 602 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 602 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) : 0.5 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 602 2 allocate phsc 0.0 MB dimensions 602 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2424.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1818.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 676.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 285.393 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.48000 0.00000 713 MATRIX SIZE 602 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532423 -3.5531459 -3.5436893 -3.5435963 -3.5417555 -3.5417341 -2.9729288 -2.9729245 -2.1770422 -2.1770367 -2.1767884 -2.1767778 -2.1760654 -2.1760416 -2.1758224 -2.1758160 -2.1746725 -2.1746649 -0.3660965 -0.3643399 0.0060150 0.0062148 0.1778928 0.1779251 0.1946202 0.2020906 0.2173382 0.2195180 0.2296079 0.2352416 0.3060210 0.3139399 0.3249364 0.3280721 0.4032581 0.4033920 0.6460755 0.6494031 0.6949375 0.6961327 1.0722282 1.0739388 1.1671786 1.1778548 1.2118084 1.2284838 1.2366628 1.2494167 1.3485081 1.3505501 1.5435929 1.5593909 1.5941732 1.5953555 1.6106259 1.6110583 1.7729937 1.7916725 1.8310959 1.8449454 1.8533701 1.8608081 1.9737299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 597 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 597 128 allocate hpanel 0.6 MB dimensions 597 128 allocate spanelus 0.6 MB dimensions 597 128 allocate slen 0.6 MB dimensions 597 128 allocate x2 0.6 MB dimensions 597 128 allocate legendre 7.6 MB dimensions 597 13 128 allocate al,bl (row) 0.2 MB dimensions 597 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 597 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 597 2 allocate phsc 0.0 MB dimensions 597 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7092.539 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1636.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 859.702 Mflops Seclr4(Backtransform (CPU)) : 0.040 140.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.48000 0.06667 714 MATRIX SIZE 597 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532406 -3.5531461 -3.5436890 -3.5435963 -3.5417547 -3.5417317 -2.9729288 -2.9729245 -2.1770433 -2.1770340 -2.1767902 -2.1767718 -2.1760441 -2.1760424 -2.1758184 -2.1758055 -2.1746648 -2.1746465 -0.3660877 -0.3643562 0.0066150 0.0068505 0.1749857 0.1755244 0.1958173 0.2025580 0.2179017 0.2199270 0.2294789 0.2351000 0.3055358 0.3134629 0.3247055 0.3276529 0.4047428 0.4049024 0.6490254 0.6511251 0.6965049 0.6996257 1.0503413 1.0590774 1.1641934 1.1652897 1.2089170 1.2253112 1.2606802 1.2704669 1.3522221 1.3549355 1.5479529 1.5649406 1.5940369 1.5956375 1.6117832 1.6140136 1.7712580 1.7900925 1.8298394 1.8486696 1.8529525 1.8627077 1.9742322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7056.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1764.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 641.542 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.48000 0.13333 715 MATRIX SIZE 596 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532420 -3.5531457 -3.5436891 -3.5435963 -3.5417534 -3.5417323 -2.9729288 -2.9729245 -2.1770407 -2.1770332 -2.1767930 -2.1767686 -2.1760433 -2.1760258 -2.1758158 -2.1758088 -2.1746560 -2.1746459 -0.3660639 -0.3644042 0.0083611 0.0086973 0.1679748 0.1693109 0.1979801 0.2035655 0.2192643 0.2209491 0.2291091 0.2346978 0.3042030 0.3121334 0.3241961 0.3266640 0.4085708 0.4089094 0.6563321 0.6577288 0.7022936 0.7088557 1.0118539 1.0244206 1.1191376 1.1295166 1.2463673 1.2559012 1.2846733 1.2945513 1.3627355 1.3654560 1.5598547 1.5803543 1.5941706 1.5976958 1.6178166 1.6217189 1.7663108 1.7854903 1.8289604 1.8526142 1.8560324 1.8662137 1.9749003 1.9910732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 592 allocate HS 2.7 MB allocate Z 13.5 MB allocate spanel 0.6 MB dimensions 592 128 allocate hpanel 0.6 MB dimensions 592 128 allocate spanelus 0.6 MB dimensions 592 128 allocate slen 0.6 MB dimensions 592 128 allocate x2 0.6 MB dimensions 592 128 allocate legendre 7.5 MB dimensions 592 13 128 allocate al,bl (row) 0.2 MB dimensions 592 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 592 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 592 2 allocate phsc 0.0 MB dimensions 592 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3457.911 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1595.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 643.332 Mflops Seclr4(Backtransform (CPU)) : 0.010 560.742 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.48000 0.20000 716 MATRIX SIZE 592 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532419 -3.5531461 -3.5436890 -3.5435959 -3.5417534 -3.5417321 -2.9729288 -2.9729245 -2.1770392 -2.1770294 -2.1767903 -2.1767656 -2.1760239 -2.1760233 -2.1757983 -2.1757973 -2.1746504 -2.1746397 -0.3660252 -0.3644778 0.0110831 0.0115796 0.1590730 0.1608699 0.1999255 0.2046722 0.2208480 0.2222091 0.2285944 0.2340992 0.3023484 0.3102918 0.3237139 0.3256054 0.4135339 0.4142140 0.6650598 0.6716134 0.7124573 0.7233401 0.9713835 0.9861374 1.0690343 1.0833424 1.2789871 1.2920740 1.3063887 1.3261179 1.3750805 1.3770900 1.5728090 1.5909384 1.6018827 1.6032641 1.6347300 1.6397887 1.7590572 1.7783170 1.8291334 1.8505430 1.8624958 1.8701181 1.9739775 1.9801875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 590 allocate HS 2.7 MB allocate Z 13.5 MB allocate spanel 0.6 MB dimensions 590 128 allocate hpanel 0.6 MB dimensions 590 128 allocate spanelus 0.6 MB dimensions 590 128 allocate slen 0.6 MB dimensions 590 128 allocate x2 0.6 MB dimensions 590 128 allocate legendre 7.5 MB dimensions 590 13 128 allocate al,bl (row) 0.2 MB dimensions 590 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 590 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 590 2 allocate phsc 0.0 MB dimensions 590 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3422.983 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1867.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 651.997 Mflops Seclr4(Backtransform (CPU)) : 0.010 556.960 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.48000 0.26667 717 MATRIX SIZE 590 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532419 -3.5531463 -3.5436890 -3.5435959 -3.5417533 -3.5417320 -2.9729287 -2.9729245 -2.1770402 -2.1770285 -2.1767882 -2.1767618 -2.1760223 -2.1760064 -2.1758066 -2.1757874 -2.1746452 -2.1746384 -0.3659757 -0.3645679 0.0144674 0.0151684 0.1496788 0.1516479 0.2014774 0.2057467 0.2221899 0.2233634 0.2280745 0.2334115 0.3004022 0.3083705 0.3233592 0.3247499 0.4184373 0.4195891 0.6769619 0.6894028 0.7270977 0.7425527 0.9329948 0.9493548 1.0193876 1.0361933 1.2911945 1.3028943 1.3520955 1.3674176 1.3856499 1.3913597 1.5799697 1.5908613 1.6092737 1.6119866 1.6687179 1.6764637 1.7507964 1.7687238 1.8269697 1.8393104 1.8670407 1.8749312 1.9699516 1.9743469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 593 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 593 128 allocate hpanel 0.6 MB dimensions 593 128 allocate spanelus 0.6 MB dimensions 593 128 allocate slen 0.6 MB dimensions 593 128 allocate x2 0.6 MB dimensions 593 128 allocate legendre 7.5 MB dimensions 593 13 128 allocate al,bl (row) 0.2 MB dimensions 593 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 593 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) : 0.3 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 593 2 allocate phsc 0.0 MB dimensions 593 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3475.464 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1737.732 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 678.139 Mflops Seclr4(Backtransform (CPU)) : 0.010 562.638 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.48000 0.33333 718 MATRIX SIZE 593 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532422 -3.5531466 -3.5436896 -3.5435959 -3.5417538 -3.5417331 -2.9729287 -2.9729245 -2.1770424 -2.1770324 -2.1767868 -2.1767639 -2.1760360 -2.1760142 -2.1757937 -2.1757918 -2.1746662 -2.1746521 -0.3659217 -0.3646613 0.0180240 0.0189482 0.1410039 0.1429675 0.2026670 0.2067155 0.2230423 0.2242162 0.2277076 0.2327650 0.2987197 0.3067172 0.3231333 0.3241671 0.4224939 0.4241361 0.6909905 0.7086677 0.7464273 0.7654929 0.8987948 0.9164120 0.9726256 0.9912497 1.2968842 1.3074142 1.3762987 1.3843376 1.4170684 1.4293468 1.5835541 1.5897793 1.6127528 1.6175048 1.7134584 1.7220015 1.7442956 1.7563380 1.8160547 1.8187854 1.8690101 1.8797696 1.9680121 1.9731164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 648.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.48000 0.40000 719 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532423 -3.5531467 -3.5436898 -3.5435962 -3.5417561 -3.5417348 -2.9729287 -2.9729245 -2.1770421 -2.1770344 -2.1767829 -2.1767630 -2.1760491 -2.1760417 -2.1758076 -2.1758055 -2.1747012 -2.1746947 -0.3658733 -0.3647412 0.0210782 0.0222022 0.1342487 0.1361278 0.2034974 0.2074756 0.2234072 0.2247192 0.2275706 0.2322805 0.2975182 0.3055397 0.3229916 0.3238026 0.4253114 0.4273429 0.7048416 0.7258549 0.7693922 0.7898356 0.8711995 0.8896008 0.9321932 0.9516601 1.3000449 1.3099824 1.3795023 1.3877887 1.4626598 1.4730713 1.5852801 1.5883999 1.6131568 1.6210156 1.7294307 1.7339718 1.7645510 1.7747265 1.7913012 1.8088737 1.8671136 1.8814259 1.9684770 1.9744534 1.9969718 1.9985024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7128.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1527.480 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 606.659 Mflops Seclr4(Backtransform (CPU)) : 0.030 196.682 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.48000 0.46667 720 MATRIX SIZE 598 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5532425 -3.5531465 -3.5436902 -3.5435962 -3.5417561 -3.5417349 -2.9729287 -2.9729245 -2.1770400 -2.1770370 -2.1767821 -2.1767673 -2.1760412 -2.1760412 -2.1758091 -2.1758090 -2.1747024 -2.1746992 -0.3658434 -0.3647878 0.0228753 0.0241210 0.1305143 0.1323209 0.2039330 0.2079019 0.2234885 0.2249355 0.2275661 0.2320326 0.2969001 0.3049302 0.3229307 0.3236351 0.4267419 0.4289886 0.7142362 0.7365944 0.7892793 0.8090542 0.8541193 0.8724503 0.9062924 0.9244123 1.3015278 1.3112055 1.3799361 1.3887455 1.4951410 1.5021621 1.5849362 1.5872661 1.6115412 1.6229056 1.7199942 1.7215301 1.7646285 1.7963198 1.8104395 1.8201555 1.8601351 1.8748689 1.9620687 1.9737422 1.9894476 1.9975795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 600 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 600 128 allocate hpanel 0.6 MB dimensions 600 128 allocate spanelus 0.6 MB dimensions 600 128 allocate slen 0.6 MB dimensions 600 128 allocate x2 0.6 MB dimensions 600 128 allocate legendre 7.6 MB dimensions 600 13 128 allocate al,bl (row) 0.2 MB dimensions 600 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 600 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 allocate YL 0.3 MB dimensions 15 600 2 allocate phsc 0.0 MB dimensions 600 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) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3600.000 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1800.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.030 189.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.00000 721 MATRIX SIZE 600 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5532873 -3.5532575 -3.5435844 -3.5435535 -3.5417480 -3.5417395 -2.9729263 -2.9729249 -2.1770378 -2.1770364 -2.1767812 -2.1767736 -2.1760720 -2.1760614 -2.1758189 -2.1757994 -2.1746647 -2.1746618 -0.3637829 -0.3631886 0.0038123 0.0038740 0.1783033 0.1783284 0.2010200 0.2043883 0.2144871 0.2160431 0.2334664 0.2356335 0.3057326 0.3090168 0.3227061 0.3241451 0.4029893 0.4030239 0.6433593 0.6445335 0.6912175 0.6915842 1.0765476 1.0772112 1.1852987 1.1978013 1.2038385 1.2207654 1.2370894 1.2434591 1.3603246 1.3604415 1.5632426 1.5685395 1.5942982 1.5949372 1.5977233 1.5978061 1.8020021 1.8098033 1.8307800 1.8333818 1.8425922 1.8546954 1.9953248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 598 allocate HS 2.7 MB allocate Z 13.7 MB allocate spanel 0.6 MB dimensions 598 128 allocate hpanel 0.6 MB dimensions 598 128 allocate spanelus 0.6 MB dimensions 598 128 allocate slen 0.6 MB dimensions 598 128 allocate x2 0.6 MB dimensions 598 128 allocate legendre 7.6 MB dimensions 598 13 128 allocate al,bl (row) 0.2 MB dimensions 598 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 598 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 allocate YL 0.3 MB dimensions 15 598 2 allocate phsc 0.0 MB dimensions 598 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2376.080 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1782.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 814.656 Mflops Seclr4(Backtransform (CPU)) : 0.030 187.742 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.48000 0.48000 0.06667 722 MATRIX SIZE 598 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532894 -3.5532573 -3.5435844 -3.5435535 -3.5417458 -3.5417390 -2.9729263 -2.9729249 -2.1770380 -2.1770374 -2.1767816 -2.1767807 -2.1760656 -2.1760628 -2.1758187 -2.1758164 -2.1746470 -2.1746458 -0.3637847 -0.3631986 0.0044475 0.0045203 0.1758490 0.1759850 0.2015082 0.2045322 0.2153011 0.2166643 0.2332963 0.2354671 0.3049800 0.3082081 0.3227068 0.3240154 0.4044223 0.4044778 0.6467010 0.6474391 0.6927686 0.6937982 1.0586759 1.0618624 1.1642209 1.1645515 1.2218000 1.2292558 1.2635863 1.2685880 1.3636358 1.3637005 1.5673694 1.5727910 1.5932293 1.5966035 1.5973557 1.6001440 1.8002342 1.8076913 1.8332336 1.8359213 1.8435001 1.8545725 1.9926062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 596 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 596 128 allocate hpanel 0.6 MB dimensions 596 128 allocate spanelus 0.6 MB dimensions 596 128 allocate slen 0.6 MB dimensions 596 128 allocate x2 0.6 MB dimensions 596 128 allocate legendre 7.6 MB dimensions 596 13 128 allocate al,bl (row) 0.2 MB dimensions 596 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 596 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 596 2 allocate phsc 0.0 MB dimensions 596 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2352.319 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1628.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 656.461 Mflops Seclr4(Backtransform (CPU)) : 0.020 284.173 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.13333 723 MATRIX SIZE 596 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532897 -3.5532572 -3.5435845 -3.5435535 -3.5417462 -3.5417392 -2.9729263 -2.9729249 -2.1770381 -2.1770275 -2.1767819 -2.1767708 -2.1760586 -2.1760351 -2.1758197 -2.1758157 -2.1746474 -2.1746464 -0.3637897 -0.3632280 0.0062968 0.0064034 0.1694126 0.1698137 0.2025401 0.2049390 0.2171700 0.2181664 0.2328087 0.2349937 0.3030050 0.3061251 0.3227078 0.3237275 0.4081584 0.4082796 0.6560145 0.6566638 0.6977202 0.7001066 1.0232833 1.0282621 1.1138005 1.1181038 1.2626755 1.2678609 1.2919487 1.2968155 1.3732059 1.3734471 1.5785094 1.5827526 1.5920968 1.5985887 1.6032374 1.6068345 1.7958852 1.8030514 1.8377538 1.8424436 1.8457389 1.8539946 1.9831156 1.9904647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 591 allocate HS 2.7 MB allocate Z 13.5 MB allocate spanel 0.6 MB dimensions 591 128 allocate hpanel 0.6 MB dimensions 591 128 allocate spanelus 0.6 MB dimensions 591 128 allocate slen 0.6 MB dimensions 591 128 allocate x2 0.6 MB dimensions 591 128 allocate legendre 7.5 MB dimensions 591 13 128 allocate al,bl (row) 0.2 MB dimensions 591 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 591 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 allocate YL 0.3 MB dimensions 15 591 2 allocate phsc 0.0 MB dimensions 591 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2293.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1720.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 625.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 279.425 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.20000 724 MATRIX SIZE 591 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532893 -3.5532572 -3.5435841 -3.5435536 -3.5417461 -3.5417388 -2.9729263 -2.9729249 -2.1770286 -2.1770267 -2.1767712 -2.1767649 -2.1760219 -2.1760184 -2.1758166 -2.1757953 -2.1746449 -2.1746315 -0.3637956 -0.3632719 0.0091806 0.0093431 0.1607464 0.1613203 0.2036376 0.2055702 0.2192361 0.2199326 0.2320776 0.2342719 0.3004443 0.3034973 0.3227074 0.3234540 0.4130087 0.4132404 0.6697353 0.6729815 0.7058488 0.7105420 0.9846903 0.9909829 1.0615615 1.0677406 1.2993364 1.3086361 1.3156506 1.3274903 1.3861043 1.3863798 1.5867723 1.5889858 1.5917188 1.6011036 1.6269153 1.6270413 1.7903795 1.7975377 1.8382784 1.8443660 1.8508162 1.8566008 1.9684837 1.9697599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 584 allocate HS 2.6 MB allocate Z 13.4 MB allocate spanel 0.6 MB dimensions 584 128 allocate hpanel 0.6 MB dimensions 584 128 allocate spanelus 0.6 MB dimensions 584 128 allocate slen 0.6 MB dimensions 584 128 allocate x2 0.6 MB dimensions 584 128 allocate legendre 7.4 MB dimensions 584 13 128 allocate al,bl (row) 0.2 MB dimensions 584 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 584 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) : 0.6 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 584 2 allocate phsc 0.0 MB dimensions 584 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3319.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1810.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 632.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 545.690 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.26667 725 MATRIX SIZE 584 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532889 -3.5532575 -3.5435839 -3.5435530 -3.5417456 -3.5417384 -2.9729263 -2.9729248 -2.1770254 -2.1770183 -2.1767630 -2.1767537 -2.1760180 -2.1759959 -2.1757779 -2.1757760 -2.1746333 -2.1746308 -0.3638001 -0.3633242 0.0127714 0.0130041 0.1513307 0.1519777 0.2046748 0.2063370 0.2210208 0.2215167 0.2312088 0.2334061 0.2979341 0.3009660 0.3227294 0.3232491 0.4178017 0.4181903 0.6873682 0.6950584 0.7166184 0.7253100 0.9475865 0.9552150 1.0101609 1.0179594 1.3121156 1.3172446 1.3679460 1.3757362 1.3967046 1.3976888 1.5858306 1.5914646 1.5942175 1.6040924 1.6644200 1.6667657 1.7846820 1.7909787 1.8299453 1.8322822 1.8588017 1.8651129 1.9524294 1.9534692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 586 allocate HS 2.6 MB allocate Z 13.4 MB allocate spanel 0.6 MB dimensions 586 128 allocate hpanel 0.6 MB dimensions 586 128 allocate spanelus 0.6 MB dimensions 586 128 allocate slen 0.6 MB dimensions 586 128 allocate x2 0.6 MB dimensions 586 128 allocate legendre 7.4 MB dimensions 586 13 128 allocate al,bl (row) 0.2 MB dimensions 586 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 586 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 allocate YL 0.3 MB dimensions 15 586 2 allocate phsc 0.0 MB dimensions 586 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3353.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1676.917 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 654.407 Mflops Seclr4(Backtransform (CPU)) : 0.020 274.717 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.33333 726 MATRIX SIZE 586 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532896 -3.5532576 -3.5435840 -3.5435531 -3.5417457 -3.5417386 -2.9729262 -2.9729248 -2.1770240 -2.1770236 -2.1767570 -2.1767569 -2.1760112 -2.1760109 -2.1757970 -2.1757970 -2.1746512 -2.1746509 -0.3638030 -0.3633770 0.0165495 0.0168576 0.1425010 0.1431556 0.2055871 0.2071230 0.2223626 0.2227291 0.2303425 0.2325360 0.2958806 0.2989055 0.3227259 0.3231024 0.4217587 0.4223144 0.7065616 0.7217121 0.7290147 0.7446303 0.9141623 0.9235103 0.9614311 0.9711358 1.3175261 1.3218492 1.4008410 1.4047854 1.4221893 1.4266197 1.5840703 1.5904618 1.5974177 1.6068969 1.7121359 1.7150923 1.7795489 1.7805311 1.8066673 1.8169104 1.8639160 1.8735616 1.9397515 1.9413208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 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 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1746.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1746.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 665.348 Mflops Seclr4(Backtransform (CPU)) : 0.020 282.269 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.40000 727 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532897 -3.5532577 -3.5435843 -3.5435534 -3.5417487 -3.5417415 -2.9729263 -2.9729248 -2.1770275 -2.1770272 -2.1767610 -2.1767609 -2.1760462 -2.1760459 -2.1758066 -2.1758065 -2.1746932 -2.1746928 -0.3638032 -0.3634208 0.0197988 0.0201754 0.1355627 0.1361932 0.2062934 0.2077792 0.2232283 0.2235123 0.2296350 0.2318241 0.2944626 0.2974887 0.3227104 0.3230024 0.4244962 0.4251788 0.7238080 0.7410519 0.7503590 0.7674495 0.8864786 0.8985411 0.9181047 0.9305626 1.3203442 1.3243783 1.4043949 1.4084135 1.4683330 1.4720995 1.5822007 1.5884684 1.5996340 1.6090688 1.7602577 1.7620952 1.7646632 1.7759154 1.7778582 1.8053185 1.8640569 1.8773173 1.9310188 1.9332444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 594 allocate HS 2.7 MB allocate Z 13.6 MB allocate spanel 0.6 MB dimensions 594 128 allocate hpanel 0.6 MB dimensions 594 128 allocate spanelus 0.6 MB dimensions 594 128 allocate slen 0.6 MB dimensions 594 128 allocate x2 0.6 MB dimensions 594 128 allocate legendre 7.5 MB dimensions 594 13 128 allocate al,bl (row) 0.2 MB dimensions 594 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 594 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 58 allocate YL 0.3 MB dimensions 15 594 2 allocate phsc 0.0 MB dimensions 594 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) : 0.2 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3493.076 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1612.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 649.875 Mflops Seclr4(Backtransform (CPU)) : 0.010 564.538 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.46667 728 MATRIX SIZE 594 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5532898 -3.5532578 -3.5435844 -3.5435535 -3.5417487 -3.5417416 -2.9729262 -2.9729248 -2.1770285 -2.1770282 -2.1767619 -2.1767618 -2.1760457 -2.1760453 -2.1758101 -2.1758101 -2.1746946 -2.1746941 -0.3638020 -0.3634457 0.0217137 0.0221324 0.1317077 0.1323152 0.2066852 0.2081562 0.2236608 0.2239001 0.2292344 0.2314229 0.2937478 0.2967744 0.3227085 0.3229613 0.4258892 0.4266403 0.7346480 0.7491051 0.7734682 0.7872029 0.8681157 0.8842736 0.8876854 0.9039028 1.3216156 1.3255367 1.4055429 1.4098597 1.4994599 1.5017822 1.5805723 1.5859141 1.6008246 1.6102586 1.7427220 1.7522468 1.7732303 1.7998819 1.8033074 1.8072919 1.8585044 1.8725106 1.9257035 1.9278809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 728 ===> TOTAL CPU TIME: 1.9 (INIT = 0.1 + K-POINTS = 1.8) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.1 + K-POINTS = 0.2) Maximum WALL clock time: 186.652715921402 Maximum CPU time: 1235.18000000000