LaFePO 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 4 0.13351 0.00000 0.00000 0.00000 0.13351 0.00000 0.00000 0.00000 0.06217 7.49008 0.00000 0.00000 0.00000 7.49008 0.00000 0.00000 0.00000 16.08577 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.2400 E(BOTTOM)= -3.295 E(TOP)= -3.185 LOCAL ORBITAL :E2_0001: E( 2)= 0.5600 E(BOTTOM)= 0.260 E(TOP)= 0.860 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.547690E+00 0.670895E-01 0.109016E+00 0.337882E+00 0.144649E-01 3 3 3 1 0.632095E+00 0.201466E+00 -0.779821E-01 -0.329201E+00 0.130796E-01 2 2 2 2 0.182055E+00 -0.162822E+00 -0.584188E+00 -0.534349E+00 0.617483E+00 0 0 0 3 0.811190E+00 0.888806E+00 -0.577108E-01 -0.300374E+00 0.360760E-02 0 0 0 4 0.927971E+00 0.148456E+01 -0.393732E-01 -0.270282E+00 0.133461E-02 0 0 0 5 0.102278E+01 0.211933E+01 -0.300232E-01 -0.250283E+00 0.662769E-03 0 0 0 6 0.110656E+01 0.280165E+01 -0.241051E-01 -0.234858E+00 0.376092E-03 0 0 0 7 0.118306E+01 0.353154E+01 -0.199882E-01 -0.222247E+00 0.231824E-03 0 0 0 8 0.125417E+01 0.430740E+01 -0.169582E-01 -0.211597E+00 0.151512E-03 0 0 0 9 0.132101E+01 0.512734E+01 -0.146398E-01 -0.202409E+00 0.103527E-03 0 0 0 10 0.138435E+01 0.598947E+01 -0.128139E-01 -0.194358E+00 0.732845E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.571718E-01 0.947042E-01 0.104750E+00 -0.680921E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.85589 4.29996 0.00000 LO COEFFICIENT: l,A,B,C 1 0.73336 5.94438 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08925 0.00000 0.98671 LO COEFFICIENT: l,A,B,C 2 0.97130 0.30269 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 :E0_0002: E( 0)= -0.7900 E(BOTTOM)= -1.080 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 0.571763E+00 -0.114669E+00 -0.146508E+00 -0.399246E+00 0.197945E-01 2 2 2 1 -0.558791E+00 0.206120E+00 0.145287E+00 0.385013E+00 0.198699E-01 1 1 1 2 0.729262E+00 0.297639E+00 -0.111008E+00 -0.381376E+00 0.124458E-01 0 0 0 3 0.958325E+00 0.111405E+01 -0.549949E-01 -0.319664E+00 0.220223E-02 0 0 0 4 0.110060E+01 0.192440E+01 -0.379076E-01 -0.288949E+00 0.858777E-03 0 0 0 5 0.121705E+01 0.279105E+01 -0.287996E-01 -0.267402E+00 0.426028E-03 0 0 0 6 0.131951E+01 0.372128E+01 -0.230310E-01 -0.250665E+00 0.240165E-03 0 0 0 7 0.141268E+01 0.471481E+01 -0.190377E-01 -0.236994E+00 0.147109E-03 0 0 0 8 0.149899E+01 0.576963E+01 -0.161133E-01 -0.225478E+00 0.956506E-04 0 0 0 9 0.157993E+01 0.688333E+01 -0.138854E-01 -0.215568E+00 0.650916E-04 0 0 0 10 0.165648E+01 0.805353E+01 -0.121367E-01 -0.206903E+00 0.459299E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.390635E+00 -0.538479E+00 0.984854E+00 0.243779E-01 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.87656 3.42086 0.00000 LO COEFFICIENT: l,A,B,C 0 1.96368 0.00000 -2.87419 LO COEFFICIENT: l,A,B,C 1 0.87911 3.38118 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 66 :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.240 E(TOP)= -0.220 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.224650E+00 0.277668E+00 0.421486E+00 0.507922E+00 0.221328E+00 1 1 1 1 0.297480E+00 -0.237305E+00 -0.394396E+00 -0.462416E+00 0.216743E+00 0 0 0 2 0.818123E+00 0.621509E+00 -0.758295E-01 -0.340130E+00 0.541969E-02 0 0 0 3 0.967423E+00 0.127276E+01 -0.482556E-01 -0.302404E+00 0.172325E-02 0 0 0 4 0.108457E+01 0.198370E+01 -0.354012E-01 -0.277855E+00 0.781969E-03 0 0 0 5 0.118678E+01 0.276344E+01 -0.276686E-01 -0.259172E+00 0.416051E-03 0 0 0 6 0.127943E+01 0.360997E+01 -0.224797E-01 -0.244064E+00 0.244031E-03 0 0 0 7 0.136508E+01 0.451981E+01 -0.187657E-01 -0.231429E+00 0.153257E-03 0 0 0 8 0.144525E+01 0.548953E+01 -0.159875E-01 -0.220621E+00 0.101337E-03 0 0 0 9 0.152094E+01 0.651599E+01 -0.138403E-01 -0.211223E+00 0.697828E-04 0 0 0 10 0.159286E+01 0.759643E+01 -0.121377E-01 -0.202943E+00 0.496682E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.235567E+00 0.618123E+00 0.858015E+00 0.241278E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96997 0.51699 0.00000 LO COEFFICIENT: l,A,B,C 0 0.53105 0.00000 0.50644 LO COEFFICIENT: l,A,B,C 1 0.94352 0.71167 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 3 = 52 :E0_0004: E( 0)= -1.7100 E(BOTTOM)= -2.410 E(TOP)= -1.010 APW+lo :E0_0004: E( 0)= 0.3000 LOCAL ORBITAL :E1_0004: E( 1)= -0.3500 E(BOTTOM)= -1.370 E(TOP)= 0.670 APW+lo :E1_0004: E( 1)= 0.3000 LOCAL ORBITAL :E2_0004: E( 2)= 0.3000 E(BOTTOM)= 0.290 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.210230E+00 -0.323088E+00 -0.282848E+00 -0.434010E+00 0.110903E+00 4 4 4 1 -0.252021E+00 0.397578E+00 0.227175E+00 0.366327E+00 0.711482E-01 3 3 3 2 0.524445E+00 -0.157925E-02 -0.119607E+00 -0.347902E+00 0.187821E-01 2 2 2 3 0.426135E+00 0.161487E+00 -0.374052E+00 -0.570394E+00 0.295113E+00 0 0 0 4 0.833495E+00 0.111218E+01 -0.496776E-01 -0.285401E+00 0.265443E-02 0 0 0 5 0.947204E+00 0.176073E+01 -0.343101E-01 -0.256582E+00 0.101315E-02 0 0 0 6 0.103838E+01 0.243116E+01 -0.264249E-01 -0.237736E+00 0.515216E-03 0 0 0 7 0.111818E+01 0.313647E+01 -0.214191E-01 -0.223390E+00 0.299050E-03 0 0 0 8 0.119064E+01 0.387944E+01 -0.179186E-01 -0.211748E+00 0.188283E-03 0 0 0 9 0.125778E+01 0.466025E+01 -0.153249E-01 -0.201952E+00 0.125476E-03 0 0 0 10 0.132077E+01 0.547824E+01 -0.133259E-01 -0.193511E+00 0.872709E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.358094E+00 -0.730727E+00 0.733666E+00 0.225353E+00 0 5 0 1 -0.944104E-01 0.611785E+00 0.982549E+00 0.495966E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97071 0.72149 0.00000 LO COEFFICIENT: l,A,B,C 0 0.67327 0.00000 0.39526 LO COEFFICIENT: l,A,B,C 1 0.95890 1.06377 0.00000 LO COEFFICIENT: l,A,B,C 1 0.58924 0.00000 -1.57294 LO COEFFICIENT: l,A,B,C 2 0.85714 3.75836 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 4 = 66 CPTIME ATPAR = 0.1 R-MT= 2.2800000 2.0200000 2.0800000 2.3400000 FRACTIONAL VOLUME WITHIN MT= 0.0550146 0.0382585 0.0417699 0.0594731 ONE/UNIT CELL VOLUME= 0.110811477E-02 LATTICE CONSTANTS ARE: 7.49008 7.49008 16.08577 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.03098 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= 0.01597 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= 0.01597 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.01569 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.01569 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= 0.01133 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01133 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01133 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01133 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.01133 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.01133 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.01133 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.01133 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= 0.03520 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= 0.03520 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= 0.03520 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= 0.03520 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= -0.03520 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= -0.03520 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= -0.03520 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= -0.03520 K= 0 0 -3 IND= 2 1. WAVE= 0 0 3 TAUP= 1.00000 WARPING= -0.00495 2. WAVE= 0 0 -3 TAUP= 1.00000 WARPING= -0.00495 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00044 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00044 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00044 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00044 K= -1 -1 -1 IND= 8 Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11618.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6971.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3768.210 Mflops Seclr4(Backtransform (CPU)) : 0.010 2292.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 1015 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.2417479 -3.2417479 -3.2364886 -3.2364886 -3.2162958 -3.2150848 -1.7084252 -1.6909242 -0.7846283 -0.6776349 -0.5201721 -0.5201721 -0.4933926 -0.4850812 -0.4850812 -0.3928303 -0.2103667 -0.1069317 0.2666683 0.2976654 0.3159076 0.3159076 0.3259573 0.3723139 0.3768098 0.3768098 0.4290631 0.4290631 0.4425808 0.4425808 0.4619452 0.5768499 0.6188380 0.6272802 0.6466163 0.6466163 0.6766267 0.7350489 0.7967370 0.8032011 0.8315300 0.8315300 0.8619986 0.8717135 0.8717135 0.8825419 0.8825419 0.8832321 0.8872614 0.8944185 0.8944185 0.9007141 0.9082326 0.9082326 0.9159201 0.9167188 0.9397003 0.9669067 0.9878621 1.0270175 1.0398164 1.1003247 1.1170918 1.1230028 1.1230028 1.1245707 1.1245707 1.2243548 1.2940795 1.2940795 1.3088081 1.3895860 1.4491768 1.4491768 1.4969391 1.5085638 1.5220436 1.5632339 1.6877871 1.6877871 1.7142257 1.7436478 1.7436478 1.9115840 1.9444902 1.9444902 1.9654306 1.9940889 1.9940889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1035 allocate HS 8.2 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1035 128 allocate hpanel 1.0 MB dimensions 1035 128 allocate spanelus 1.0 MB dimensions 1035 128 allocate slen 1.0 MB dimensions 1035 128 allocate x2 1.0 MB dimensions 1035 128 allocate legendre 13.1 MB dimensions 1035 13 128 allocate al,bl (row) 0.3 MB dimensions 1035 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1035 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6159.544 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 4619.658 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 1971.054 Mflops Seclr4(Backtransform (CPU)) : 0.010 2383.476 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.00000 0.11111 2 MATRIX SIZE 1035 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2417509 -3.2417509 -3.2364886 -3.2364886 -3.2162958 -3.2150901 -1.7084244 -1.6909258 -0.7846127 -0.6776455 -0.5201731 -0.5201731 -0.4938114 -0.4850816 -0.4850816 -0.3920420 -0.2110964 -0.1065008 0.2636733 0.2975642 0.3156001 0.3156001 0.3281067 0.3739428 0.3781273 0.3781273 0.4256409 0.4256409 0.4450552 0.4450552 0.4619441 0.5777793 0.6188107 0.6282498 0.6465557 0.6465557 0.6766163 0.7313910 0.7880521 0.8101781 0.8294935 0.8294935 0.8619332 0.8736995 0.8736995 0.8824856 0.8825253 0.8825253 0.8869178 0.8938537 0.8938537 0.9009026 0.9074367 0.9074367 0.9110687 0.9234482 0.9392916 0.9663965 0.9907687 1.0213469 1.0400822 1.1107156 1.1119403 1.1179227 1.1179227 1.1311019 1.1311019 1.2147460 1.2894279 1.2894279 1.3033370 1.4036690 1.4534678 1.4534678 1.4949382 1.4993292 1.5099316 1.5959785 1.6876522 1.6876522 1.7121176 1.7410640 1.7410640 1.9102884 1.9415017 1.9415017 1.9499232 1.9972491 1.9972491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 9106.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5751.195 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2174.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 1180.251 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.00000 0.22222 3 MATRIX SIZE 1030 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2417514 -3.2417514 -3.2364875 -3.2364875 -3.2162903 -3.2150923 -1.7084207 -1.6909295 -0.7845628 -0.6776476 -0.5201751 -0.5201751 -0.4948483 -0.4850791 -0.4850791 -0.3900537 -0.2129400 -0.1054226 0.2571092 0.2973354 0.3148612 0.3148612 0.3323169 0.3783487 0.3818974 0.3818974 0.4187343 0.4187343 0.4491505 0.4491505 0.4619497 0.5803246 0.6187358 0.6310618 0.6464279 0.6464279 0.6766170 0.7222661 0.7768858 0.8174664 0.8250949 0.8250949 0.8622102 0.8777424 0.8777424 0.8829539 0.8842802 0.8842802 0.8884239 0.8941614 0.8941614 0.9030116 0.9064686 0.9064686 0.9079280 0.9304184 0.9382907 0.9673961 1.0009186 1.0105222 1.0410876 1.0994088 1.1137936 1.1137936 1.1354109 1.1395179 1.1395179 1.1919510 1.2782710 1.2782710 1.2876108 1.4332598 1.4638856 1.4638856 1.4818545 1.4913302 1.5125132 1.6439576 1.6883839 1.6883839 1.7075436 1.7335176 1.7335176 1.9078770 1.9202660 1.9395041 1.9395041 1.9998785 1.9998785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 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) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 12000.506 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 6000.253 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 2880.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.33333 4 MATRIX SIZE 1026 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2417513 -3.2417513 -3.2364855 -3.2364855 -3.2162907 -3.2150926 -1.7084167 -1.6909340 -0.7845082 -0.6776453 -0.5201773 -0.5201773 -0.4959928 -0.4850749 -0.4850749 -0.3878027 -0.2150332 -0.1042228 0.2507768 0.2970775 0.3140617 0.3140617 0.3356629 0.3837001 0.3875860 0.3875860 0.4108351 0.4108351 0.4524184 0.4524184 0.4619700 0.5833730 0.6186436 0.6349866 0.6462645 0.6462645 0.6766204 0.7115232 0.7674800 0.8208375 0.8208375 0.8224576 0.8621005 0.8807981 0.8807981 0.8837925 0.8865693 0.8865693 0.8894259 0.8952347 0.8952347 0.9049100 0.9049100 0.9053533 0.9061979 0.9346281 0.9371308 0.9692562 1.0009753 1.0176140 1.0422540 1.0853162 1.1111345 1.1111345 1.1476969 1.1476969 1.1655101 1.1666643 1.2635042 1.2658108 1.2658108 1.4400928 1.4751198 1.4751198 1.4878918 1.5080181 1.5146432 1.6541221 1.6907744 1.6907744 1.7226766 1.7226766 1.7298478 1.8938047 1.9054751 1.9442157 1.9442157 1.9941569 1.9941569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8895.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7116.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 4907.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 2350.089 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.44444 5 MATRIX SIZE 1022 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2417511 -3.2417511 -3.2364841 -3.2364841 -3.2162901 -3.2150926 -1.7084138 -1.6909368 -0.7844719 -0.6776438 -0.5201783 -0.5201783 -0.4967198 -0.4850727 -0.4850727 -0.3863367 -0.2163990 -0.1034535 0.2470889 0.2969134 0.3135607 0.3135607 0.3373026 0.3873255 0.3944719 0.3944719 0.4028669 0.4028669 0.4541732 0.4541732 0.4619714 0.5854588 0.6185696 0.6381969 0.6461639 0.6461639 0.6766242 0.7040561 0.7620527 0.8183745 0.8183745 0.8252780 0.8620177 0.8825135 0.8825135 0.8842221 0.8874768 0.8874768 0.8900221 0.8983921 0.8983921 0.9020569 0.9020569 0.9053939 0.9075570 0.9360905 0.9363667 0.9709163 0.9959620 1.0342412 1.0429853 1.0745269 1.1098687 1.1098687 1.1460626 1.1531575 1.1531575 1.2003747 1.2335384 1.2574940 1.2574940 1.4355217 1.4822699 1.4822699 1.4859321 1.5157278 1.5550299 1.6217358 1.6949453 1.6949453 1.7126544 1.7126544 1.7721641 1.8732735 1.9042310 1.9536540 1.9536540 1.9815640 1.9833785 1.9833785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7469.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 4100.699 Mflops Seclr4(Backtransform (CPU)) : 0.010 2266.495 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.05000 0.00000 6 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2417204 -3.2417152 -3.2365218 -3.2365201 -3.2162879 -3.2150923 -1.7082085 -1.6909151 -0.7848360 -0.6808370 -0.5198576 -0.5179561 -0.4926606 -0.4868295 -0.4851819 -0.3912267 -0.2097391 -0.1068892 0.2681832 0.2985617 0.3160334 0.3163106 0.3249665 0.3734690 0.3765413 0.3786008 0.4260946 0.4282904 0.4409683 0.4420421 0.4632912 0.5772965 0.6177152 0.6275820 0.6425180 0.6440726 0.6789794 0.7371101 0.7945930 0.7989117 0.8295445 0.8347380 0.8631281 0.8702561 0.8715602 0.8814824 0.8823304 0.8831137 0.8895968 0.8924484 0.8945170 0.9026433 0.9063130 0.9066475 0.9182766 0.9213829 0.9432978 0.9680270 0.9895335 1.0293529 1.0345478 1.0944269 1.1140314 1.1173690 1.1222716 1.1291520 1.1317217 1.2341389 1.2918912 1.2936982 1.3080552 1.3957072 1.4401278 1.4455545 1.5025841 1.5085837 1.5218161 1.5608948 1.6772202 1.6916724 1.7381783 1.7393052 1.7524996 1.9085786 1.9348610 1.9449870 1.9691464 1.9960093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6017.815 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 6017.815 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3438.751 Mflops Seclr4(Backtransform (CPU)) : 0.010 2320.404 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.05000 0.11111 7 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417212 -3.2417177 -3.2365221 -3.2365189 -3.2162871 -3.2150962 -1.7082075 -1.6909167 -0.7848200 -0.6808430 -0.5198584 -0.5179816 -0.4930546 -0.4867952 -0.4851814 -0.3904921 -0.2104265 -0.1064876 0.2652608 0.2984620 0.3157164 0.3160149 0.3272333 0.3742199 0.3778307 0.3805387 0.4231024 0.4247682 0.4435801 0.4441625 0.4632793 0.5781654 0.6176904 0.6285253 0.6424730 0.6440174 0.6789851 0.7335407 0.7850399 0.8069855 0.8276103 0.8334179 0.8629580 0.8721695 0.8737092 0.8814191 0.8821820 0.8829961 0.8893344 0.8921579 0.8941481 0.9029050 0.9059330 0.9061517 0.9146682 0.9266228 0.9424012 0.9678582 0.9922793 1.0239958 1.0354675 1.0983920 1.1081707 1.1198855 1.1222734 1.1325679 1.1346285 1.2244633 1.2873339 1.2906519 1.3027991 1.4082152 1.4430472 1.4495456 1.4998722 1.5012663 1.5113490 1.5939826 1.6773415 1.6917522 1.7335029 1.7385874 1.7494433 1.9077257 1.9319996 1.9419737 1.9547009 1.9984245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7137.328 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7137.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 2549.046 Mflops Seclr4(Backtransform (CPU)) : 0.010 2302.364 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.05000 0.22222 8 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417201 -3.2417185 -3.2365209 -3.2365183 -3.2162827 -3.2150987 -1.7082040 -1.6909203 -0.7847736 -0.6808412 -0.5198605 -0.5180465 -0.4940117 -0.4867243 -0.4851790 -0.3886374 -0.2121636 -0.1054831 0.2588526 0.2982244 0.3150313 0.3153004 0.3317188 0.3768006 0.3815197 0.3853584 0.4167598 0.4178188 0.4478139 0.4479407 0.4632450 0.5805095 0.6176156 0.6312173 0.6423758 0.6438886 0.6790135 0.7247177 0.7737904 0.8146269 0.8232918 0.8304448 0.8627614 0.8766244 0.8779622 0.8827496 0.8829982 0.8842782 0.8902257 0.8921601 0.8943947 0.9046553 0.9051426 0.9056654 0.9118103 0.9329614 0.9400738 0.9691255 1.0014150 1.0138725 1.0380726 1.0947760 1.1010666 1.1165822 1.1375101 1.1389303 1.1442069 1.2026987 1.2764106 1.2817315 1.2876390 1.4336395 1.4478401 1.4590871 1.4924124 1.4955438 1.5160652 1.6443614 1.6790673 1.6928982 1.7248043 1.7309902 1.7408676 1.9061069 1.9216017 1.9330925 1.9394928 1.9993508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7179.271 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5667.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 1994.242 Mflops Seclr4(Backtransform (CPU)) : 0.010 2337.641 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.05000 0.33333 9 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417215 -3.2417185 -3.2365208 -3.2365182 -3.2162825 -3.2150996 -1.7082000 -1.6909246 -0.7847213 -0.6808436 -0.5198627 -0.5181254 -0.4950462 -0.4866654 -0.4851762 -0.3865355 -0.2141366 -0.1043642 0.2526735 0.2979571 0.3143224 0.3145276 0.3353857 0.3808307 0.3870974 0.3911973 0.4095340 0.4099587 0.4510527 0.4511834 0.4631882 0.5833066 0.6175074 0.6349119 0.6422413 0.6437301 0.6790428 0.7145604 0.7643911 0.8190730 0.8190845 0.8277577 0.8626232 0.8801899 0.8810338 0.8834459 0.8847366 0.8866388 0.8905505 0.8934450 0.8955493 0.9033985 0.9042699 0.9061041 0.9106972 0.9369403 0.9373073 0.9706130 1.0038055 1.0175514 1.0410465 1.0808111 1.0983155 1.1139206 1.1455595 1.1463855 1.1688342 1.1809219 1.2642441 1.2642619 1.2709815 1.4346982 1.4615727 1.4692098 1.4913544 1.5208302 1.5214047 1.6586850 1.6947765 1.6955841 1.7181346 1.7290263 1.7305651 1.8908218 1.9047810 1.9383946 1.9433042 1.9921474 1.9953032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1029 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1029 128 allocate hpanel 1.0 MB dimensions 1029 128 allocate spanelus 1.0 MB dimensions 1029 128 allocate slen 1.0 MB dimensions 1029 128 allocate x2 1.0 MB dimensions 1029 128 allocate legendre 13.1 MB dimensions 1029 13 128 allocate al,bl (row) 0.3 MB dimensions 1029 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1029 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7263.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 6053.041 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 2075.328 Mflops Seclr4(Backtransform (CPU)) : 0.020 1191.196 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.05000 0.44444 10 MATRIX SIZE 1029 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417218 -3.2417187 -3.2365210 -3.2365165 -3.2162828 -3.2151002 -1.7081973 -1.6909275 -0.7846870 -0.6808428 -0.5198639 -0.5181792 -0.4956951 -0.4866348 -0.4851735 -0.3851656 -0.2154243 -0.1036461 0.2490730 0.2977848 0.3138843 0.3140428 0.3372329 0.3844086 0.3938940 0.3967040 0.4020426 0.4026360 0.4527442 0.4530108 0.4631390 0.5852194 0.6174305 0.6379025 0.6420953 0.6436269 0.6790587 0.7076351 0.7590230 0.8166017 0.8201746 0.8272698 0.8621122 0.8819242 0.8825398 0.8839630 0.8855761 0.8872004 0.8908642 0.8965163 0.8986358 0.9008040 0.9020538 0.9064513 0.9109442 0.9353779 0.9383967 0.9721703 0.9987072 1.0331858 1.0430445 1.0695541 1.0947202 1.1123765 1.1500881 1.1521641 1.1612906 1.2036149 1.2353015 1.2562161 1.2637957 1.4297455 1.4701035 1.4761574 1.4878232 1.5241513 1.5685611 1.6279198 1.6994405 1.6996528 1.7076829 1.7185721 1.7711855 1.8619798 1.9042248 1.9484040 1.9519225 1.9805519 1.9849773 1.9974015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 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) : 0.1 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8869.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6260.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3547.774 Mflops Seclr4(Backtransform (CPU)) : 0.010 2267.309 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.10000 0.00000 11 MATRIX SIZE 1021 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2416322 -3.2416195 -3.2366259 -3.2366138 -3.2162648 -3.2151149 -1.7075708 -1.6908966 -0.7854398 -0.6895956 -0.5189274 -0.5121978 -0.4913365 -0.4904255 -0.4854907 -0.3872520 -0.2077665 -0.1067823 0.2725900 0.3011752 0.3165886 0.3175040 0.3229253 0.3757392 0.3765407 0.3823166 0.4179968 0.4260616 0.4366360 0.4411630 0.4669219 0.5781715 0.6143607 0.6283718 0.6330166 0.6378137 0.6845883 0.7409653 0.7767544 0.8049238 0.8239820 0.8398406 0.8660462 0.8665846 0.8707919 0.8786696 0.8813044 0.8827970 0.8888370 0.8931118 0.8946721 0.9031056 0.9036197 0.9057733 0.9243918 0.9312415 0.9517115 0.9721960 0.9934509 1.0227955 1.0356447 1.0813186 1.1052417 1.1108775 1.1157209 1.1426447 1.1491300 1.2550779 1.2863203 1.2933003 1.3053159 1.4106380 1.4197601 1.4371919 1.5096546 1.5165395 1.5170729 1.5557069 1.6756252 1.7028925 1.7224587 1.7773164 1.7822909 1.9011649 1.9148590 1.9469447 1.9844081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.1 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5878.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 3066.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 2258.435 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.10000 0.11111 12 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2416322 -3.2416187 -3.2366249 -3.2366141 -3.2162628 -3.2151163 -1.7075697 -1.6908980 -0.7854251 -0.6895943 -0.5189284 -0.5122987 -0.4914665 -0.4904943 -0.4854898 -0.3866536 -0.2083348 -0.1064627 0.2699136 0.3010899 0.3161693 0.3172433 0.3254292 0.3754361 0.3769551 0.3854973 0.4158046 0.4222423 0.4396299 0.4426646 0.4668853 0.5788683 0.6143312 0.6291758 0.6330726 0.6377597 0.6846348 0.7376101 0.7728169 0.8087464 0.8222342 0.8392943 0.8650133 0.8682015 0.8738140 0.8792314 0.8815244 0.8831695 0.8887217 0.8929113 0.8945077 0.9030398 0.9036411 0.9059148 0.9225600 0.9344612 0.9495492 0.9725660 0.9955353 1.0253555 1.0320150 1.0798663 1.0982506 1.1164011 1.1210800 1.1421640 1.1512300 1.2441908 1.2820927 1.2941659 1.3009689 1.4182137 1.4216014 1.4408838 1.5027148 1.5067570 1.5204337 1.5869262 1.6762044 1.7036709 1.7210130 1.7731809 1.7775512 1.9015922 1.9117971 1.9440468 1.9704854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.1 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5947.773 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5352.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.920 1551.593 Mflops Seclr4(Backtransform (CPU)) : 0.010 2302.364 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.2 K= 0.00000 0.10000 0.22222 13 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2416325 -3.2416210 -3.2366248 -3.2366137 -3.2162603 -3.2151200 -1.7075665 -1.6909015 -0.7853858 -0.6895996 -0.5189305 -0.5125608 -0.4918435 -0.4906062 -0.4854878 -0.3851403 -0.2097730 -0.1056634 0.2640218 0.3008493 0.3155868 0.3165998 0.3303794 0.3750242 0.3804127 0.3914096 0.4108143 0.4152056 0.4441767 0.4457097 0.4667841 0.5806614 0.6142523 0.6312475 0.6333277 0.6376279 0.6847587 0.7297136 0.7646807 0.8156527 0.8181900 0.8373106 0.8639759 0.8726469 0.8785858 0.8800153 0.8823994 0.8838762 0.8883001 0.8931162 0.8948643 0.9023625 0.9034611 0.9060786 0.9207263 0.9393690 0.9441069 0.9729420 1.0017383 1.0244924 1.0315839 1.0766379 1.0862769 1.1178652 1.1377450 1.1412597 1.1590162 1.2228303 1.2718532 1.2869188 1.2915504 1.4214867 1.4340525 1.4496120 1.5018577 1.5059469 1.5278953 1.6392367 1.6770994 1.7057355 1.7175850 1.7602406 1.7620652 1.9018433 1.9050688 1.9403706 1.9429686 1.9982810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1029 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1029 128 allocate hpanel 1.0 MB dimensions 1029 128 allocate spanelus 1.0 MB dimensions 1029 128 allocate slen 1.0 MB dimensions 1029 128 allocate x2 1.0 MB dimensions 1029 128 allocate legendre 13.1 MB dimensions 1029 13 128 allocate al,bl (row) 0.3 MB dimensions 1029 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1029 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7263.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6409.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 3158.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 2329.450 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.10000 0.33333 14 MATRIX SIZE 1029 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2416315 -3.2416213 -3.2366267 -3.2366143 -3.2162600 -3.2151207 -1.7075627 -1.6909057 -0.7853406 -0.6895999 -0.5189328 -0.5128677 -0.4923042 -0.4906751 -0.4854853 -0.3834216 -0.2114075 -0.1047695 0.2583348 0.3005654 0.3151310 0.3159048 0.3347211 0.3762156 0.3856816 0.3968444 0.4056006 0.4074687 0.4477466 0.4484383 0.4666341 0.5828168 0.6141396 0.6326598 0.6349187 0.6374695 0.6849020 0.7214181 0.7567105 0.8140980 0.8215033 0.8343270 0.8632563 0.8777308 0.8813464 0.8814188 0.8830523 0.8860949 0.8886078 0.8936391 0.8963460 0.9007812 0.9033610 0.9055694 0.9202811 0.9377793 0.9428278 0.9741970 1.0072892 1.0225776 1.0385249 1.0688302 1.0769464 1.1187219 1.1411491 1.1483159 1.1762550 1.2040029 1.2606749 1.2665673 1.2845105 1.4177612 1.4439971 1.4591238 1.4965402 1.5361903 1.5421604 1.6735328 1.6843389 1.7092808 1.7231600 1.7331260 1.7477206 1.8786751 1.9032672 1.9364139 1.9418495 1.9874958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 9106.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 6070.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2174.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 1180.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.10000 0.44444 15 MATRIX SIZE 1030 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2416315 -3.2416209 -3.2366273 -3.2366128 -3.2162601 -3.2151210 -1.7075601 -1.6909085 -0.7853108 -0.6896007 -0.5189337 -0.5130736 -0.4926050 -0.4907055 -0.4854834 -0.3822990 -0.2124747 -0.1041946 0.2550169 0.3003804 0.3148678 0.3154673 0.3370773 0.3778517 0.3922178 0.3986352 0.3997281 0.4034171 0.4496847 0.4499661 0.4665137 0.5842771 0.6140580 0.6328952 0.6369195 0.6373682 0.6850027 0.7162053 0.7518167 0.8116345 0.8250155 0.8319793 0.8631093 0.8802927 0.8823197 0.8828219 0.8834422 0.8866758 0.8913441 0.8936491 0.8982581 0.8994099 0.9025531 0.9051706 0.9204698 0.9332022 0.9442852 0.9753960 1.0059715 1.0317390 1.0430742 1.0584422 1.0728810 1.1185719 1.1418209 1.1527098 1.1802457 1.2133120 1.2405209 1.2535203 1.2801023 1.4142286 1.4491223 1.4656862 1.4923718 1.5419610 1.5935943 1.6463620 1.6877780 1.7134119 1.7178401 1.7361629 1.7666990 1.8385393 1.9046740 1.9425680 1.9480780 1.9749116 1.9953966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6535.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3669.047 Mflops Seclr4(Backtransform (CPU)) : 0.010 2214.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.15000 0.00000 16 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2414862 -3.2414595 -3.2367936 -3.2367691 -3.2162255 -3.2151501 -1.7065482 -1.6908943 -0.7863725 -0.7020325 -0.5174220 -0.5050117 -0.4970268 -0.4864570 -0.4860267 -0.3827436 -0.2042044 -0.1066930 0.2793625 0.3052545 0.3179847 0.3194558 0.3213730 0.3744389 0.3800312 0.3845409 0.4075195 0.4226322 0.4304609 0.4418756 0.4723560 0.5783447 0.6088762 0.6227038 0.6292985 0.6295267 0.6915393 0.7435708 0.7573351 0.8128846 0.8156767 0.8450501 0.8620560 0.8697777 0.8703157 0.8756412 0.8798938 0.8830572 0.8858817 0.8952110 0.8957650 0.8992531 0.9018419 0.9084846 0.9324232 0.9415346 0.9617833 0.9798339 0.9958796 1.0102353 1.0437686 1.0629510 1.1033530 1.1060623 1.1121939 1.1554491 1.1728419 1.2756639 1.2805648 1.2938409 1.2993637 1.3976197 1.4262873 1.4270435 1.5095276 1.5138208 1.5353560 1.5522980 1.6874355 1.6985240 1.7211589 1.8144992 1.8310355 1.8940966 1.8952636 1.9515378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2118.732 Mflops Seclr4(Backtransform (CPU)) : 0.010 2245.157 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.15000 0.11111 17 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414860 -3.2414589 -3.2367944 -3.2367698 -3.2162251 -3.2151509 -1.7065473 -1.6908956 -0.7863616 -0.7020321 -0.5174227 -0.5052466 -0.4968890 -0.4865667 -0.4860258 -0.3823165 -0.2046012 -0.1064901 0.2771980 0.3052497 0.3171152 0.3192406 0.3241277 0.3755292 0.3759263 0.3901681 0.4057794 0.4183445 0.4340112 0.4429725 0.4723020 0.5787899 0.6088463 0.6227225 0.6294631 0.6299624 0.6916655 0.7397660 0.7572698 0.8141397 0.8153177 0.8447333 0.8631174 0.8669260 0.8746829 0.8763653 0.8804308 0.8831792 0.8855859 0.8950285 0.8952419 0.8994103 0.9017102 0.9079246 0.9315498 0.9435418 0.9575807 0.9791294 0.9978842 1.0150162 1.0424051 1.0597634 1.0933020 1.1073247 1.1250016 1.1535921 1.1738928 1.2610924 1.2767985 1.2944617 1.3031457 1.3970437 1.4280734 1.4305288 1.5068315 1.5123123 1.5381991 1.5769524 1.6853646 1.7018487 1.7225034 1.8090085 1.8236853 1.8910382 1.8962357 1.9488269 1.9945476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5965.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5651.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2136.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 2306.867 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.15000 0.22222 18 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414860 -3.2414608 -3.2367966 -3.2367703 -3.2162233 -3.2151542 -1.7065444 -1.6908990 -0.7863314 -0.7020394 -0.5174243 -0.5058176 -0.4965605 -0.4868439 -0.4860239 -0.3812355 -0.2056062 -0.1059805 0.2723687 0.3050877 0.3165623 0.3187103 0.3290674 0.3719831 0.3786469 0.3979327 0.4016547 0.4112623 0.4388668 0.4453895 0.4721613 0.5799197 0.6087647 0.6227952 0.6293155 0.6316366 0.6919998 0.7330857 0.7543512 0.8105149 0.8209118 0.8431266 0.8651656 0.8667331 0.8770886 0.8796651 0.8816329 0.8836156 0.8848278 0.8953225 0.8956098 0.8990097 0.9017040 0.9066231 0.9304346 0.9471711 0.9484039 0.9777471 1.0025750 1.0254389 1.0383459 1.0541306 1.0803718 1.1108540 1.1422851 1.1484375 1.1779988 1.2391767 1.2677818 1.2849610 1.3061760 1.3956541 1.4309330 1.4389537 1.5083508 1.5228512 1.5460807 1.6246391 1.6828371 1.7078071 1.7257360 1.7948762 1.7979613 1.8836214 1.8990691 1.9442176 1.9640677 1.9983339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7137.328 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7647.137 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 1955.432 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.15000 0.33333 19 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414852 -3.2414612 -3.2367963 -3.2367706 -3.2162222 -3.2151555 -1.7065408 -1.6909029 -0.7862959 -0.7020435 -0.5174268 -0.5064334 -0.4962140 -0.4871576 -0.4860219 -0.3800054 -0.2067497 -0.1054075 0.2676372 0.3048054 0.3164621 0.3181331 0.3337297 0.3696662 0.3834414 0.3969684 0.4037787 0.4048106 0.4425817 0.4477000 0.4719772 0.5812747 0.6086558 0.6229697 0.6291471 0.6335041 0.6923884 0.7283550 0.7487520 0.8066933 0.8269607 0.8401211 0.8644732 0.8728840 0.8778869 0.8817258 0.8828412 0.8843933 0.8854400 0.8959114 0.8975271 0.8983070 0.9019314 0.9045413 0.9301670 0.9386412 0.9500691 0.9777767 1.0073336 1.0343433 1.0358864 1.0503532 1.0690745 1.1163826 1.1409211 1.1522131 1.1890713 1.2216802 1.2580749 1.2695273 1.3038559 1.3940150 1.4325402 1.4483429 1.5032459 1.5558899 1.5631165 1.6640693 1.6915593 1.7131997 1.7305271 1.7600946 1.7775540 1.8603434 1.9024944 1.9427252 1.9457787 1.9837159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7179.271 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6334.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3502.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 2311.375 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.15000 0.44444 20 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414851 -3.2414613 -3.2367970 -3.2367699 -3.2162224 -3.2151556 -1.7065383 -1.6909054 -0.7862728 -0.7020463 -0.5174278 -0.5068197 -0.4959989 -0.4873627 -0.4860208 -0.3792018 -0.2074968 -0.1050374 0.2648487 0.3046034 0.3164751 0.3177694 0.3365696 0.3686781 0.3894697 0.3939874 0.3964276 0.4087228 0.4445833 0.4490270 0.4718353 0.5821960 0.6085844 0.6231069 0.6290375 0.6346897 0.6926552 0.7267814 0.7438424 0.8043258 0.8314516 0.8371148 0.8640332 0.8778542 0.8787878 0.8827581 0.8835202 0.8846824 0.8857956 0.8952018 0.8961413 0.9010388 0.9028955 0.9031555 0.9302476 0.9314897 0.9513625 0.9782332 1.0095194 1.0338051 1.0424118 1.0482010 1.0625283 1.1233517 1.1325071 1.1534975 1.1955349 1.2258026 1.2483209 1.2519812 1.3022386 1.3927627 1.4333679 1.4547295 1.4992574 1.5628683 1.6162378 1.6657528 1.6762814 1.7316520 1.7352725 1.7610783 1.7643764 1.8162828 1.9054708 1.9405381 1.9451511 1.9711465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6224.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3812.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 2232.476 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.00000 21 MATRIX SIZE 1019 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2412853 -3.2412416 -3.2370271 -3.2369843 -3.2161734 -3.2151976 -1.7051990 -1.6909479 -0.7875035 -0.7162519 -0.5154053 -0.5024427 -0.4987771 -0.4868191 -0.4802351 -0.3794983 -0.1987496 -0.1068117 0.2872399 0.3102311 0.3207021 0.3210825 0.3221031 0.3726336 0.3796195 0.3832475 0.4010875 0.4183555 0.4232418 0.4454754 0.4793518 0.5767131 0.6015183 0.6141382 0.6198800 0.6296961 0.6988536 0.7398404 0.7440409 0.8054071 0.8201197 0.8497734 0.8584109 0.8693091 0.8720225 0.8743640 0.8788464 0.8832457 0.8838641 0.8949806 0.8957015 0.8966628 0.9012345 0.9100505 0.9401650 0.9496022 0.9717381 0.9890122 0.9912234 0.9995529 1.0420544 1.0551133 1.0948516 1.1169277 1.1184704 1.1611511 1.2037426 1.2791481 1.2854364 1.2918359 1.2953991 1.3797840 1.4159984 1.4343461 1.5074872 1.5223304 1.5544844 1.5560901 1.6698371 1.7061634 1.7458049 1.8601610 1.8782722 1.8815838 1.8901064 1.9598306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5792.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3390.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 2210.621 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.20000 0.11111 22 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2412838 -3.2412408 -3.2370261 -3.2369836 -3.2161739 -3.2151991 -1.7051982 -1.6909491 -0.7874975 -0.7162518 -0.5154057 -0.5023885 -0.4989566 -0.4868179 -0.4802345 -0.3792383 -0.1989566 -0.1067311 0.2860449 0.3104550 0.3184659 0.3219438 0.3243172 0.3728827 0.3735729 0.3897897 0.4009008 0.4134897 0.4274718 0.4463026 0.4792990 0.5769570 0.6014858 0.6141867 0.6198136 0.6299555 0.6991158 0.7349142 0.7480051 0.8042092 0.8218767 0.8495172 0.8589370 0.8678181 0.8726022 0.8774089 0.8793049 0.8833218 0.8834809 0.8950776 0.8957539 0.8963174 0.9014430 0.9094406 0.9395245 0.9511362 0.9644543 0.9842990 0.9970449 1.0074339 1.0395465 1.0528599 1.0962354 1.1038442 1.1342243 1.1588621 1.2027177 1.2687574 1.2759580 1.2860804 1.3132400 1.3762809 1.4193562 1.4320771 1.5170012 1.5208876 1.5591220 1.5696835 1.6693158 1.7099854 1.7475633 1.8534291 1.8656250 1.8793711 1.8933139 1.9575207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7469.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3669.047 Mflops Seclr4(Backtransform (CPU)) : 0.010 2240.739 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.20000 0.22222 23 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2412844 -3.2412417 -3.2370260 -3.2369835 -3.2161717 -3.2152020 -1.7051954 -1.6909520 -0.7874767 -0.7162579 -0.5154073 -0.5022168 -0.4994466 -0.4868160 -0.4802325 -0.3785805 -0.1994818 -0.1065286 0.2831915 0.3106527 0.3175588 0.3215503 0.3281603 0.3660055 0.3762684 0.3919092 0.4046779 0.4065422 0.4324733 0.4481776 0.4791465 0.5775782 0.6014056 0.6143390 0.6196396 0.6305124 0.6997860 0.7305204 0.7497778 0.8011618 0.8263752 0.8479766 0.8614020 0.8660237 0.8738206 0.8799638 0.8818258 0.8821868 0.8836242 0.8948924 0.8964642 0.8968009 0.9015107 0.9073756 0.9385467 0.9519011 0.9539246 0.9804391 1.0026523 1.0209511 1.0355832 1.0471146 1.0925834 1.1002668 1.1503187 1.1524320 1.2014142 1.2466286 1.2682261 1.2816792 1.3243216 1.3713678 1.4276101 1.4299157 1.5169485 1.5414042 1.5669494 1.6080786 1.6703878 1.7187490 1.7518831 1.8316428 1.8363664 1.8706569 1.8990910 1.9525325 1.9798665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7137.328 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7137.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 2196.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 2302.364 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.20000 0.33333 24 MATRIX SIZE 1023 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2412844 -3.2412433 -3.2370270 -3.2369847 -3.2161714 -3.2152029 -1.7051922 -1.6909557 -0.7874533 -0.7162683 -0.5154094 -0.5019072 -0.5001177 -0.4868150 -0.4802311 -0.3778325 -0.2000805 -0.1063001 0.2801714 0.3104489 0.3178885 0.3211167 0.3318140 0.3608402 0.3804132 0.3892062 0.3995220 0.4112733 0.4362050 0.4499994 0.4789458 0.5783308 0.6013015 0.6145416 0.6194401 0.6308638 0.7005825 0.7302290 0.7469143 0.7977608 0.8320040 0.8448637 0.8650897 0.8661998 0.8744815 0.8809793 0.8811260 0.8832978 0.8845225 0.8939454 0.8969269 0.9000208 0.9014595 0.9036372 0.9380179 0.9399994 0.9556386 0.9789480 1.0043030 1.0326727 1.0349120 1.0415376 1.0841812 1.1069620 1.1431323 1.1571193 1.2060565 1.2306917 1.2598538 1.2735235 1.3267182 1.3692555 1.4292974 1.4369363 1.5118658 1.5766116 1.5789010 1.6454123 1.6860490 1.7245730 1.7579747 1.7874649 1.8161944 1.8456825 1.9042168 1.9483981 1.9490343 1.9839090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 9026.722 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5701.088 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 2292.501 Mflops Seclr4(Backtransform (CPU)) : 0.010 2320.404 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.20000 0.44444 25 MATRIX SIZE 1027 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2412853 -3.2412435 -3.2370281 -3.2369839 -3.2161712 -3.2152037 -1.7051900 -1.6909580 -0.7874374 -0.7162763 -0.5154108 -0.5014433 -0.5008158 -0.4868142 -0.4802297 -0.3773441 -0.2004721 -0.1061516 0.2783068 0.3102060 0.3184001 0.3208426 0.3342784 0.3578501 0.3854111 0.3870274 0.3930983 0.4153835 0.4382015 0.4510419 0.4788008 0.5788509 0.6012363 0.6146883 0.6193092 0.6309212 0.7011286 0.7341415 0.7409953 0.7955776 0.8370452 0.8410209 0.8645887 0.8715319 0.8754377 0.8792726 0.8820045 0.8838521 0.8847232 0.8922238 0.8979627 0.9001798 0.9013321 0.9042658 0.9316556 0.9379259 0.9558765 0.9792803 1.0031712 1.0368729 1.0387367 1.0394243 1.0796815 1.1150252 1.1334425 1.1551163 1.2067648 1.2369119 1.2545560 1.2589336 1.3270823 1.3684930 1.4289551 1.4432465 1.5080902 1.5835041 1.6172552 1.6645297 1.7021423 1.7265657 1.7637570 1.7671932 1.8014007 1.8043262 1.9074075 1.9325811 1.9469103 1.9722137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8765.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7012.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 4007.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 2223.721 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.00000 26 MATRIX SIZE 1017 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2410315 -3.2409710 -3.2373122 -3.2372503 -3.2161102 -3.2152588 -1.7035990 -1.6911061 -0.7886230 -0.7307677 -0.5129635 -0.5066066 -0.4949092 -0.4878995 -0.4716688 -0.3787534 -0.1912025 -0.1074763 0.2938286 0.3144582 0.3224710 0.3249450 0.3253736 0.3702794 0.3741427 0.3799084 0.4030827 0.4136615 0.4157919 0.4508384 0.4877862 0.5730752 0.5927146 0.6077412 0.6091407 0.6286232 0.7060944 0.7263689 0.7428861 0.7941142 0.8252012 0.8535368 0.8577682 0.8689973 0.8690601 0.8778057 0.8785585 0.8815543 0.8835230 0.8907500 0.8959765 0.8962626 0.9020155 0.9110461 0.9467226 0.9551443 0.9804352 0.9804820 0.9914887 0.9952529 1.0252498 1.0723321 1.0838113 1.1278676 1.1396165 1.1570518 1.2422761 1.2705882 1.2846434 1.2929105 1.2974742 1.3707883 1.4044853 1.4329921 1.5159735 1.5349608 1.5564083 1.5772598 1.6443145 1.7288983 1.7756481 1.8656383 1.8896679 1.9104654 1.9162298 1.9724472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5503.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3669.047 Mflops Seclr4(Backtransform (CPU)) : 0.010 2240.739 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.25000 0.11111 27 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410312 -3.2409710 -3.2373121 -3.2372500 -3.2161111 -3.2152584 -1.7035981 -1.6911072 -0.7886198 -0.7307719 -0.5129639 -0.5064601 -0.4951255 -0.4878988 -0.4716637 -0.3786322 -0.1912383 -0.1074964 0.2940388 0.3146747 0.3207966 0.3252700 0.3265188 0.3669111 0.3710362 0.3846907 0.4050056 0.4082478 0.4206808 0.4513596 0.4877228 0.5732452 0.5926872 0.6077421 0.6090554 0.6283998 0.7065135 0.7251570 0.7455170 0.7932572 0.8260751 0.8530436 0.8580881 0.8679198 0.8693390 0.8785527 0.8803159 0.8812603 0.8838235 0.8909837 0.8958751 0.8964518 0.9021792 0.9102490 0.9458621 0.9562245 0.9690029 0.9791931 0.9961934 1.0031100 1.0250860 1.0674214 1.0853753 1.1224180 1.1490004 1.1550469 1.2350943 1.2674036 1.2780322 1.2819541 1.3206327 1.3632015 1.4076623 1.4345285 1.5286448 1.5330269 1.5636333 1.5801816 1.6472391 1.7309060 1.7777607 1.8601649 1.8901816 1.9026557 1.9095647 1.9703564 1.9979230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6151.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3168.722 Mflops Seclr4(Backtransform (CPU)) : 0.010 2240.739 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.25000 0.22222 28 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410323 -3.2409708 -3.2373118 -3.2372504 -3.2161086 -3.2152599 -1.7035956 -1.6911097 -0.7886083 -0.7307814 -0.5129651 -0.5060603 -0.4957030 -0.4878978 -0.4716487 -0.3783259 -0.1913293 -0.1075475 0.2944514 0.3154824 0.3186701 0.3250155 0.3283544 0.3580133 0.3732193 0.3862822 0.4017581 0.4110193 0.4255641 0.4525278 0.4875412 0.5736924 0.5926087 0.6077765 0.6088452 0.6276791 0.7076353 0.7247059 0.7495974 0.7909827 0.8287583 0.8512278 0.8596833 0.8663106 0.8703902 0.8792536 0.8801948 0.8827694 0.8841877 0.8912654 0.8959723 0.8978116 0.9023549 0.9078102 0.9445248 0.9545628 0.9571853 0.9779722 0.9968130 1.0169969 1.0263799 1.0575970 1.0900436 1.1156979 1.1494821 1.1611893 1.2244760 1.2464030 1.2752330 1.2833950 1.3399197 1.3525160 1.4155311 1.4355386 1.5282626 1.5533007 1.5872495 1.5908965 1.6571751 1.7356379 1.7830074 1.8425071 1.8738149 1.8834109 1.9056861 1.9625834 1.9654506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8869.435 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7095.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3378.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 2293.370 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.25000 0.33333 29 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410333 -3.2409725 -3.2373121 -3.2372507 -3.2161092 -3.2152620 -1.7035928 -1.6911128 -0.7885966 -0.7307955 -0.5129667 -0.5055424 -0.4964258 -0.4878964 -0.4716305 -0.3779785 -0.1914330 -0.1076061 0.2946441 0.3170017 0.3173944 0.3247318 0.3290571 0.3511741 0.3764973 0.3848818 0.3955529 0.4179158 0.4291504 0.4536097 0.4873262 0.5742448 0.5925291 0.6078237 0.6086029 0.6265593 0.7089877 0.7272935 0.7510050 0.7882682 0.8324666 0.8483048 0.8624437 0.8651585 0.8714793 0.8787914 0.8802494 0.8834725 0.8851723 0.8906625 0.8957955 0.9003381 0.9029709 0.9041303 0.9422657 0.9436366 0.9555551 0.9793412 0.9950478 1.0271640 1.0297520 1.0495932 1.0977506 1.1103461 1.1415647 1.1627179 1.2183929 1.2365765 1.2677529 1.2842742 1.3455554 1.3503485 1.4246153 1.4365277 1.5227389 1.5767472 1.5953292 1.6329763 1.6794300 1.7373948 1.7906902 1.8081530 1.8404908 1.8613935 1.9099880 1.9295079 1.9602453 1.9917356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6096.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 2193.511 Mflops Seclr4(Backtransform (CPU)) : 0.010 2253.117 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.25000 0.44444 30 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410330 -3.2409727 -3.2373107 -3.2372483 -3.2161070 -3.2152623 -1.7035908 -1.6911147 -0.7885870 -0.7308011 -0.5129666 -0.5051533 -0.4969481 -0.4878948 -0.4716156 -0.3777515 -0.1915006 -0.1076437 0.2945922 0.3165227 0.3192906 0.3245529 0.3283419 0.3476604 0.3799293 0.3834994 0.3906582 0.4221947 0.4310670 0.4541752 0.4871850 0.5746433 0.5924908 0.6078698 0.6084518 0.6256811 0.7099363 0.7311142 0.7497424 0.7864142 0.8359263 0.8461700 0.8647463 0.8654762 0.8731134 0.8772899 0.8815935 0.8835296 0.8856263 0.8900616 0.8962454 0.9014287 0.9016273 0.9059507 0.9340859 0.9435787 0.9534511 0.9818505 0.9930115 1.0322993 1.0328693 1.0461557 1.1058073 1.1074586 1.1339986 1.1577222 1.2097840 1.2470355 1.2629604 1.2781721 1.3445570 1.3521235 1.4307961 1.4375195 1.5189155 1.5928166 1.6007515 1.6741742 1.7161369 1.7238830 1.7696419 1.7981591 1.8102644 1.8453916 1.9112198 1.9134993 1.9571603 1.9808912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5757.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2228.890 Mflops Seclr4(Backtransform (CPU)) : 0.020 1100.955 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.30000 0.00000 31 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2407341 -3.2406546 -3.2376431 -3.2375618 -3.2160368 -3.2153284 -1.7018362 -1.6914206 -0.7894306 -0.7445435 -0.5101989 -0.5090153 -0.4934026 -0.4892981 -0.4615057 -0.3810663 -0.1816387 -0.1091727 0.2964437 0.3144951 0.3266816 0.3291912 0.3296256 0.3672548 0.3734699 0.3780236 0.4076632 0.4089444 0.4089793 0.4554383 0.4975048 0.5681572 0.5831575 0.5974562 0.6029691 0.6252625 0.7130656 0.7182940 0.7408218 0.7825047 0.8280947 0.8539368 0.8597766 0.8686681 0.8698263 0.8776652 0.8801364 0.8818747 0.8842976 0.8874960 0.8947212 0.8970552 0.9036185 0.9114969 0.9521990 0.9585807 0.9683058 0.9842767 0.9861481 0.9870574 1.0274390 1.0749101 1.0914951 1.1382144 1.1454541 1.1660667 1.2498413 1.2869283 1.2883022 1.2953487 1.2990146 1.3713978 1.3927856 1.4278210 1.5344039 1.5410001 1.5508904 1.5966201 1.6348587 1.7538966 1.8098506 1.8472966 1.8916980 1.9047926 1.9608096 1.9892623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5792.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 2278.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 2236.326 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.30000 0.11111 32 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2407347 -3.2406545 -3.2376432 -3.2375626 -3.2160367 -3.2153279 -1.7018352 -1.6914215 -0.7894294 -0.7445507 -0.5101993 -0.5088529 -0.4935390 -0.4892983 -0.4615545 -0.3810464 -0.1815477 -0.1092492 0.2974813 0.3141961 0.3261244 0.3291365 0.3300023 0.3646391 0.3678130 0.3839144 0.4033242 0.4100276 0.4142043 0.4556256 0.4974180 0.5683634 0.5831312 0.5973525 0.6029065 0.6246353 0.7136702 0.7187579 0.7433122 0.7820149 0.8282007 0.8538461 0.8596634 0.8686765 0.8687211 0.8781443 0.8798534 0.8826096 0.8845640 0.8876529 0.8948193 0.8974153 0.9036757 0.9107283 0.9504927 0.9579415 0.9702939 0.9713844 0.9841098 1.0008256 1.0279212 1.0769491 1.0845185 1.1382360 1.1442863 1.1705861 1.2423011 1.2656298 1.2930699 1.2943469 1.3200889 1.3625768 1.3955619 1.4373381 1.5410403 1.5467436 1.5482561 1.5989242 1.6394332 1.7540050 1.8120938 1.8441905 1.8887659 1.9036447 1.9527008 1.9866335 1.9875415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8611.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5740.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3444.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 2223.113 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.30000 0.22222 33 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2407348 -3.2406542 -3.2376426 -3.2375618 -3.2160353 -3.2153285 -1.7018333 -1.6914237 -0.7894275 -0.7445620 -0.5101995 -0.5084247 -0.4939052 -0.4892967 -0.4616736 -0.3809954 -0.1813155 -0.1094443 0.3005272 0.3134132 0.3251337 0.3289986 0.3300785 0.3541245 0.3693884 0.3867755 0.3977237 0.4164392 0.4186473 0.4559722 0.4972014 0.5688951 0.5830835 0.5971026 0.6027303 0.6229606 0.7152844 0.7210410 0.7487441 0.7806338 0.8287232 0.8531688 0.8604834 0.8668985 0.8692261 0.8786964 0.8791976 0.8835738 0.8855439 0.8879913 0.8942308 0.8988648 0.9042338 0.9087867 0.9478089 0.9550266 0.9572815 0.9751815 0.9839900 1.0116888 1.0296633 1.0713371 1.0830544 1.1366287 1.1410234 1.1754931 1.2299696 1.2470618 1.2873589 1.3035777 1.3301199 1.3622595 1.4027268 1.4472674 1.5421429 1.5482362 1.5773239 1.6040190 1.6541016 1.7527652 1.8183735 1.8348888 1.8702414 1.9041179 1.9331369 1.9518738 1.9815798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6848.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6420.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3424.146 Mflops Seclr4(Backtransform (CPU)) : 0.010 2214.326 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.30000 0.33333 34 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2407346 -3.2406544 -3.2376418 -3.2375610 -3.2160350 -3.2153308 -1.7018309 -1.6914261 -0.7894249 -0.7445759 -0.5102006 -0.5079018 -0.4943620 -0.4892954 -0.4618031 -0.3809382 -0.1810492 -0.1096685 0.3052651 0.3125999 0.3240540 0.3279927 0.3288454 0.3466433 0.3716099 0.3867193 0.3927261 0.4218961 0.4235884 0.4560897 0.4969468 0.5695506 0.5830316 0.5968117 0.6025508 0.6209092 0.7172624 0.7252929 0.7536095 0.7788100 0.8293611 0.8513963 0.8623297 0.8652525 0.8701420 0.8781573 0.8796925 0.8833959 0.8861460 0.8880595 0.8935495 0.9009561 0.9054351 0.9059133 0.9454611 0.9455860 0.9509617 0.9801363 0.9845993 1.0179238 1.0322818 1.0603589 1.0924659 1.1346211 1.1359873 1.1692738 1.2163691 1.2475815 1.2807493 1.3093222 1.3257239 1.3720693 1.4111544 1.4523884 1.5356295 1.5569502 1.6088014 1.6219524 1.6808231 1.7469948 1.8142911 1.8278994 1.8357359 1.8997011 1.9107903 1.9302897 1.9779962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5775.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 2310.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 2257.572 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.30000 0.44444 35 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2407359 -3.2406561 -3.2376424 -3.2375605 -3.2160339 -3.2153317 -1.7018293 -1.6914277 -0.7894225 -0.7445872 -0.5102016 -0.5075360 -0.4946873 -0.4892948 -0.4618863 -0.3809014 -0.1808738 -0.1098167 0.3096577 0.3136366 0.3206807 0.3253218 0.3287445 0.3437710 0.3735317 0.3861217 0.3893841 0.4236285 0.4281169 0.4559401 0.4967711 0.5700089 0.5830013 0.5966259 0.6024365 0.6194937 0.7186487 0.7290733 0.7559254 0.7774201 0.8299193 0.8499724 0.8636230 0.8645236 0.8710056 0.8772853 0.8806459 0.8830583 0.8863132 0.8877893 0.8925742 0.9023132 0.9037549 0.9071698 0.9380404 0.9444998 0.9480254 0.9822653 0.9858468 1.0204023 1.0350022 1.0539647 1.1008748 1.1310882 1.1340746 1.1605413 1.2062208 1.2569678 1.2763645 1.3093835 1.3233632 1.3756361 1.4169002 1.4557105 1.5313901 1.5639041 1.6114903 1.6616652 1.7206472 1.7352760 1.7709905 1.8111046 1.8372860 1.8934290 1.8941465 1.9262136 1.9775571 1.9982903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8636.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6909.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3838.643 Mflops Seclr4(Backtransform (CPU)) : 0.010 2176.306 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.35000 0.00000 36 MATRIX SIZE 1012 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2403976 -3.2402996 -3.2380094 -3.2379124 -3.2159546 -3.2154077 -1.7000057 -1.6919394 -0.7895609 -0.7568845 -0.5095463 -0.5072240 -0.4938713 -0.4910367 -0.4504092 -0.3863915 -0.1704764 -0.1124516 0.2948966 0.3101600 0.3319938 0.3332546 0.3334828 0.3634496 0.3801579 0.3822437 0.4034111 0.4047033 0.4111919 0.4569469 0.5083290 0.5629772 0.5737510 0.5850159 0.5996559 0.6196352 0.7157996 0.7198501 0.7384525 0.7711669 0.8300982 0.8508060 0.8631743 0.8714178 0.8715914 0.8775646 0.8790263 0.8842272 0.8846631 0.8849343 0.8929071 0.8979705 0.9045132 0.9120790 0.9544534 0.9565335 0.9632778 0.9655928 0.9831509 0.9905250 1.0407137 1.0700115 1.1056550 1.1303119 1.1480550 1.1962788 1.2279655 1.2825348 1.2981703 1.3081018 1.3330230 1.3789385 1.3809585 1.4236690 1.5115560 1.5585431 1.5686822 1.6116475 1.6386305 1.7763482 1.8101334 1.8472187 1.8768163 1.8949046 1.9685247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6827.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6024.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 2354.466 Mflops Seclr4(Backtransform (CPU)) : 0.010 2184.538 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.35000 0.11111 37 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2403977 -3.2403001 -3.2380095 -3.2379109 -3.2159544 -3.2154065 -1.7000048 -1.6919400 -0.7895614 -0.7568894 -0.5093861 -0.5072240 -0.4939249 -0.4910358 -0.4505085 -0.3864380 -0.1703126 -0.1125319 0.2955300 0.3098582 0.3318245 0.3331871 0.3334588 0.3637959 0.3710258 0.3891726 0.3994530 0.4084306 0.4134863 0.4568194 0.5082329 0.5632400 0.5737482 0.5848991 0.5995304 0.6188652 0.7170345 0.7206063 0.7406361 0.7710348 0.8299017 0.8512163 0.8629206 0.8704741 0.8713088 0.8779396 0.8791643 0.8841600 0.8849409 0.8857096 0.8929959 0.8985390 0.9048207 0.9118729 0.9487020 0.9572705 0.9665024 0.9682220 0.9731025 0.9981311 1.0401984 1.0728738 1.0978227 1.1302596 1.1492737 1.1974386 1.2261600 1.2659639 1.3063910 1.3081364 1.3398849 1.3714153 1.3833071 1.4395784 1.5147225 1.5629688 1.5653401 1.6128035 1.6427588 1.7743517 1.8092791 1.8499091 1.8712727 1.8957119 1.9638358 1.9979843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) : 0.4 number of local orbitals, nlo (hamilt) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6889.096 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5740.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 2119.722 Mflops Seclr4(Backtransform (CPU)) : 0.020 1124.333 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.35000 0.22222 38 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2403972 -3.2402993 -3.2380103 -3.2379118 -3.2159532 -3.2154071 -1.7000035 -1.6919416 -0.7895666 -0.7569049 -0.5089714 -0.5072261 -0.4940738 -0.4910349 -0.4507602 -0.3865561 -0.1698950 -0.1127390 0.2973529 0.3090333 0.3314715 0.3325909 0.3333966 0.3617102 0.3647341 0.3927423 0.3951115 0.4121090 0.4197994 0.4563219 0.5079572 0.5639071 0.5737449 0.5846030 0.5991931 0.6169069 0.7205743 0.7226319 0.7459554 0.7705974 0.8292981 0.8517384 0.8619798 0.8682059 0.8709316 0.8781499 0.8792080 0.8840439 0.8853234 0.8864044 0.8918517 0.8998984 0.9054298 0.9104415 0.9422514 0.9540897 0.9603134 0.9709029 0.9751859 1.0038428 1.0389868 1.0807985 1.0825825 1.1298173 1.1495194 1.1909339 1.2232826 1.2545913 1.3018970 1.3093476 1.3456380 1.3783645 1.3893609 1.4589247 1.5240102 1.5577979 1.5801992 1.6145322 1.6562822 1.7669694 1.8070596 1.8529444 1.8575796 1.8943715 1.9503070 1.9802371 1.9822141 1.9999608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5775.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2235.504 Mflops Seclr4(Backtransform (CPU)) : 0.020 1115.959 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.35000 0.33333 39 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2403975 -3.2402997 -3.2380107 -3.2379110 -3.2159533 -3.2154096 -1.7000016 -1.6919435 -0.7895710 -0.7569222 -0.5084779 -0.5072267 -0.4942669 -0.4910340 -0.4510428 -0.3866914 -0.1694152 -0.1129802 0.3000620 0.3078257 0.3308964 0.3311830 0.3333253 0.3552841 0.3659438 0.3915103 0.3934522 0.4148233 0.4270986 0.4553249 0.5076394 0.5647164 0.5737427 0.5842567 0.5988460 0.6146490 0.7251392 0.7253339 0.7518941 0.7697980 0.8284454 0.8516773 0.8621817 0.8660091 0.8705002 0.8789223 0.8792475 0.8835330 0.8857132 0.8868000 0.8906393 0.9015718 0.9063674 0.9085391 0.9369919 0.9495429 0.9512388 0.9734461 0.9828977 1.0055558 1.0388522 1.0686339 1.0915313 1.1282097 1.1488055 1.1760084 1.2144320 1.2615075 1.2965680 1.3076192 1.3452059 1.3925827 1.3965833 1.4694558 1.5337773 1.5500893 1.6123377 1.6148727 1.6812707 1.7565052 1.7981638 1.8213422 1.8695674 1.8846093 1.9387867 1.9618114 1.9695073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8560.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6420.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3913.309 Mflops Seclr4(Backtransform (CPU)) : 0.010 2214.326 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.35000 0.44444 40 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2403974 -3.2402997 -3.2380099 -3.2379107 -3.2159527 -3.2154095 -1.7000003 -1.6919447 -0.7895738 -0.7569324 -0.5081408 -0.5072273 -0.4944081 -0.4910334 -0.4512258 -0.3867802 -0.1690986 -0.1131409 0.3028591 0.3063328 0.3290110 0.3309951 0.3332800 0.3524155 0.3668478 0.3893769 0.3933454 0.4162691 0.4319825 0.4542562 0.5074332 0.5652832 0.5737424 0.5840384 0.5986314 0.6131660 0.7269335 0.7288882 0.7557788 0.7690805 0.8277020 0.8510433 0.8631976 0.8650271 0.8699297 0.8793888 0.8798767 0.8832365 0.8859511 0.8866863 0.8896114 0.9027358 0.9072086 0.9078279 0.9340246 0.9431527 0.9496580 0.9749425 0.9877524 1.0055688 1.0404764 1.0593835 1.0999038 1.1260157 1.1503079 1.1626506 1.2077511 1.2697886 1.2929614 1.3076035 1.3445713 1.3980610 1.4015773 1.4753868 1.5397088 1.5452766 1.6145022 1.6411659 1.7173667 1.7512192 1.7657434 1.7961030 1.8744787 1.8813616 1.9365494 1.9451643 1.9661437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3516.593 Mflops Seclr4(Backtransform (CPU)) : 0.010 2202.188 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.40000 0.00000 41 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2400289 -3.2399177 -3.2384027 -3.2382916 -3.2158659 -3.2154949 -1.6982012 -1.6926990 -0.7886119 -0.7673568 -0.5083647 -0.5041613 -0.4959053 -0.4931174 -0.4387558 -0.3942776 -0.1584155 -0.1177770 0.2920293 0.3035838 0.3361872 0.3363783 0.3381764 0.3588836 0.3862134 0.3972046 0.3996195 0.4011729 0.4121680 0.4537406 0.5200889 0.5586253 0.5655809 0.5720367 0.5981321 0.6128782 0.7177060 0.7266751 0.7355879 0.7604345 0.8322317 0.8464926 0.8661432 0.8735660 0.8738107 0.8773279 0.8788253 0.8831444 0.8852432 0.8856316 0.8917632 0.8991325 0.9047849 0.9115313 0.9451131 0.9482466 0.9602718 0.9641804 0.9823877 0.9906152 1.0571584 1.0704376 1.1096721 1.1142798 1.1571170 1.2060793 1.2337878 1.2797114 1.2940262 1.3211302 1.3686720 1.3692279 1.3899138 1.4145693 1.4966695 1.5811679 1.5864497 1.6198988 1.6452537 1.7547692 1.7877701 1.8715203 1.8873905 1.8972138 1.9137363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6187.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3339.276 Mflops Seclr4(Backtransform (CPU)) : 0.010 2223.721 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.40000 0.11111 42 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2400293 -3.2399176 -3.2384031 -3.2382919 -3.2158647 -3.2154925 -1.6982007 -1.6926993 -0.7886148 -0.7673625 -0.5082184 -0.5041616 -0.4958932 -0.4931173 -0.4388866 -0.3943666 -0.1582310 -0.1178158 0.2920015 0.3030753 0.3360353 0.3363702 0.3381624 0.3590431 0.3823454 0.3971165 0.4002832 0.4035965 0.4140134 0.4533339 0.5199637 0.5589012 0.5656193 0.5718981 0.5979677 0.6122153 0.7190923 0.7275182 0.7373212 0.7606623 0.8320436 0.8469641 0.8657945 0.8725594 0.8732801 0.8775869 0.8795138 0.8833646 0.8845963 0.8861818 0.8915306 0.8996671 0.9048814 0.9116276 0.9400133 0.9501186 0.9617480 0.9676263 0.9751920 0.9936436 1.0552239 1.0740345 1.1024584 1.1154609 1.1574396 1.2022377 1.2357076 1.2700970 1.2988522 1.3200093 1.3709809 1.3711084 1.3846311 1.4356741 1.4992621 1.5826453 1.5832657 1.6195428 1.6488086 1.7551995 1.7836031 1.8628055 1.8907920 1.8966455 1.9149165 1.9918081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5259.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 2377.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 2223.721 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.40000 0.22222 43 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2400286 -3.2399180 -3.2384028 -3.2382912 -3.2158638 -3.2154934 -1.6981997 -1.6927005 -0.7886240 -0.7673776 -0.5078428 -0.5041623 -0.4958715 -0.4931163 -0.4392179 -0.3945930 -0.1577616 -0.1179183 0.2920655 0.3015998 0.3357077 0.3362878 0.3381243 0.3594601 0.3770127 0.3942479 0.4027061 0.4062504 0.4198647 0.4520613 0.5196405 0.5596023 0.5657104 0.5715633 0.5975528 0.6105326 0.7227381 0.7297684 0.7417290 0.7611420 0.8315928 0.8480127 0.8645417 0.8703413 0.8719830 0.8776441 0.8810113 0.8835355 0.8842377 0.8862064 0.8904307 0.9008754 0.9056567 0.9116494 0.9334340 0.9489426 0.9641937 0.9663752 0.9747073 0.9942206 1.0507654 1.0830464 1.0871057 1.1179843 1.1561081 1.1900978 1.2332398 1.2703836 1.2974770 1.3171027 1.3678408 1.3755603 1.3999462 1.4624212 1.5084760 1.5740455 1.5922431 1.6173426 1.6607697 1.7543714 1.7735356 1.8412865 1.8903969 1.9006438 1.9144766 1.9746364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6151.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3319.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 2240.739 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.40000 0.33333 44 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2400282 -3.2399163 -3.2384040 -3.2382900 -3.2158645 -3.2154947 -1.6981984 -1.6927018 -0.7886343 -0.7673947 -0.5074022 -0.5041624 -0.4958584 -0.4931155 -0.4395944 -0.3948518 -0.1572214 -0.1180412 0.2925404 0.2994222 0.3354206 0.3361312 0.3380884 0.3599606 0.3733811 0.3919981 0.4030937 0.4082469 0.4271888 0.4499238 0.5192672 0.5604417 0.5658063 0.5711808 0.5971102 0.6086240 0.7271594 0.7325554 0.7468392 0.7614593 0.8312715 0.8492660 0.8634320 0.8678957 0.8705637 0.8779556 0.8821316 0.8840215 0.8842015 0.8863132 0.8891417 0.9025190 0.9067174 0.9113799 0.9276607 0.9475153 0.9546689 0.9706126 0.9823925 0.9922159 1.0471324 1.0718407 1.0938949 1.1198259 1.1530578 1.1740694 1.2269600 1.2792692 1.2975630 1.3135950 1.3666016 1.3810958 1.4155220 1.4775034 1.5227117 1.5654234 1.6118926 1.6135804 1.6825842 1.7486089 1.7655931 1.8099999 1.8697466 1.9140173 1.9156704 1.9637450 1.9899460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 5053.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2080.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 2288.880 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.40000 0.44444 45 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2400288 -3.2399167 -3.2384047 -3.2382910 -3.2158642 -3.2154952 -1.6981976 -1.6927026 -0.7886408 -0.7674079 -0.5071060 -0.5041638 -0.4958574 -0.4931152 -0.4398405 -0.3950223 -0.1568654 -0.1181253 0.2934804 0.2973163 0.3353081 0.3359822 0.3380589 0.3602979 0.3716714 0.3907457 0.4029706 0.4093104 0.4326129 0.4476092 0.5190201 0.5610164 0.5658600 0.5709264 0.5968363 0.6073875 0.7302172 0.7345450 0.7502871 0.7614806 0.8310496 0.8493891 0.8630974 0.8666728 0.8692243 0.8778128 0.8831474 0.8836377 0.8844470 0.8861048 0.8879305 0.9033911 0.9075773 0.9107749 0.9241531 0.9466568 0.9491659 0.9729535 0.9873778 0.9903813 1.0465930 1.0612230 1.1015585 1.1201720 1.1524860 1.1609301 1.2238837 1.2812097 1.3036328 1.3111762 1.3665072 1.3849290 1.4213778 1.4842781 1.5329637 1.5599763 1.6104855 1.6306122 1.7119400 1.7443189 1.7585722 1.7770890 1.8468724 1.9139728 1.9297601 1.9595181 1.9820615 1.9953338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 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) 70 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) : 0.1 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7158.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6316.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 3181.457 Mflops Seclr4(Backtransform (CPU)) : 0.010 2228.224 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.45000 0.00000 46 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2396348 -3.2395150 -3.2388132 -3.2386933 -3.2157737 -3.2155855 -1.6965085 -1.6937192 -0.7861957 -0.7757375 -0.5058484 -0.5011234 -0.4989911 -0.4955237 -0.4268715 -0.4040840 -0.1463103 -0.1253570 0.2907704 0.2970803 0.3384978 0.3389858 0.3432044 0.3537797 0.3943540 0.3976667 0.3986665 0.4076765 0.4162225 0.4451831 0.5325651 0.5561985 0.5587958 0.5596318 0.5987391 0.6064917 0.7221360 0.7319465 0.7338882 0.7506126 0.8348624 0.8420921 0.8687539 0.8733309 0.8753798 0.8769708 0.8795024 0.8821868 0.8856181 0.8863344 0.8945355 0.9006979 0.9038424 0.9083817 0.9373595 0.9381041 0.9626724 0.9645959 0.9832445 0.9883738 1.0745293 1.0761799 1.0992132 1.1037558 1.1660972 1.1894254 1.2696898 1.2861928 1.2875435 1.3336970 1.3575324 1.3642070 1.4002921 1.4055212 1.5211294 1.5875941 1.6023327 1.6207383 1.6544467 1.7028663 1.7943204 1.8597965 1.8825772 1.8976190 1.9295117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 4809.499 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 2821.573 Mflops Seclr4(Backtransform (CPU)) : 0.020 1116.238 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.45000 0.11111 47 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2396346 -3.2395144 -3.2388131 -3.2386932 -3.2157723 -3.2155832 -1.6965081 -1.6937193 -0.7862001 -0.7757434 -0.5057234 -0.5011234 -0.4989308 -0.4955235 -0.4270121 -0.4042010 -0.1461500 -0.1253268 0.2902912 0.2963783 0.3384542 0.3389956 0.3431893 0.3538228 0.3937804 0.3964809 0.3998837 0.4102238 0.4159363 0.4445949 0.5324258 0.5564393 0.5586497 0.5597265 0.5985360 0.6060219 0.7234060 0.7332860 0.7347257 0.7511482 0.8349540 0.8426360 0.8682992 0.8727200 0.8747601 0.8771336 0.8801691 0.8825892 0.8852794 0.8864780 0.8944846 0.9012117 0.9042081 0.9085473 0.9337652 0.9397463 0.9641886 0.9674213 0.9782951 0.9880672 1.0712045 1.0799247 1.0977649 1.1015476 1.1652091 1.1871258 1.2628971 1.2874164 1.2886035 1.3332895 1.3586190 1.3613689 1.4034578 1.4255347 1.5231172 1.5894947 1.5985530 1.6188243 1.6576529 1.7042476 1.7877132 1.8454728 1.8883624 1.8975414 1.9342148 1.9935637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5878.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5568.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2137.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 2258.435 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.45000 0.22222 48 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2396353 -3.2395149 -3.2388124 -3.2386916 -3.2157714 -3.2155842 -1.6965077 -1.6937200 -0.7862130 -0.7757587 -0.5054052 -0.5011232 -0.4987823 -0.4955237 -0.4273691 -0.4044991 -0.1457422 -0.1252528 0.2891886 0.2944980 0.3384098 0.3390211 0.3431511 0.3539285 0.3932513 0.3951143 0.4013242 0.4143749 0.4167492 0.4428143 0.5320677 0.5570376 0.5582777 0.5599568 0.5980164 0.6048264 0.7266383 0.7367024 0.7369327 0.7524142 0.8354300 0.8440206 0.8668245 0.8711116 0.8728765 0.8768934 0.8812269 0.8829521 0.8847780 0.8859504 0.8935977 0.9025102 0.9049266 0.9085486 0.9293929 0.9398362 0.9686148 0.9693911 0.9735509 0.9845257 1.0632971 1.0840328 1.0888117 1.1067998 1.1612126 1.1786573 1.2526047 1.2841691 1.2979520 1.3322177 1.3600321 1.3614386 1.4208445 1.4520419 1.5308152 1.5897622 1.5970938 1.6131408 1.6681162 1.7073046 1.7710186 1.8209469 1.8850491 1.8963153 1.9472313 1.9766342 1.9998218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5792.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 2356.137 Mflops Seclr4(Backtransform (CPU)) : 0.010 2236.326 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.45000 0.33333 49 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2396350 -3.2395138 -3.2388120 -3.2386897 -3.2157712 -3.2155831 -1.6965070 -1.6937206 -0.7862260 -0.7757746 -0.5050363 -0.5011230 -0.4986174 -0.4955228 -0.4277767 -0.4048394 -0.1452740 -0.1251732 0.2882011 0.2921189 0.3384905 0.3390565 0.3431089 0.3540540 0.3934056 0.3940911 0.4024329 0.4136827 0.4230854 0.4398612 0.5316573 0.5577476 0.5578618 0.5602197 0.5974549 0.6034888 0.7304666 0.7396303 0.7406991 0.7537692 0.8361574 0.8457426 0.8653373 0.8694262 0.8708475 0.8763499 0.8826272 0.8835203 0.8846189 0.8858366 0.8929235 0.9039686 0.9059765 0.9083021 0.9257452 0.9394704 0.9612701 0.9733132 0.9798366 0.9804879 1.0558161 1.0697341 1.0984961 1.1118013 1.1549446 1.1661100 1.2473367 1.2797515 1.3114937 1.3309515 1.3621231 1.3648839 1.4356792 1.4689811 1.5453096 1.5805833 1.6061312 1.6133629 1.6861017 1.7097267 1.7539128 1.7942751 1.8641319 1.8887552 1.9646569 1.9656113 1.9811510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6187.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3596.143 Mflops Seclr4(Backtransform (CPU)) : 0.010 2249.579 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.45000 0.44444 50 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2396349 -3.2395123 -3.2388126 -3.2386899 -3.2157733 -3.2155845 -1.6965066 -1.6937209 -0.7862352 -0.7757854 -0.5047907 -0.5011229 -0.4985121 -0.4955226 -0.4280441 -0.4050622 -0.1449662 -0.1251240 0.2878824 0.2902577 0.3386317 0.3390486 0.3430861 0.3541327 0.3935458 0.3937401 0.4030334 0.4129714 0.4290652 0.4360116 0.5313872 0.5575923 0.5582212 0.5603854 0.5970944 0.6026275 0.7330155 0.7415086 0.7433702 0.7545910 0.8368321 0.8468595 0.8642826 0.8682468 0.8693859 0.8755853 0.8831194 0.8838434 0.8843597 0.8856009 0.8923527 0.9046145 0.9071176 0.9080544 0.9234718 0.9393423 0.9563837 0.9762727 0.9766729 0.9851105 1.0521379 1.0601084 1.1048519 1.1144166 1.1511364 1.1561837 1.2458943 1.2773842 1.3212171 1.3300138 1.3642131 1.3672653 1.4413525 1.4755929 1.5582924 1.5748657 1.6014518 1.6296963 1.7045513 1.7102331 1.7503264 1.7673637 1.8404656 1.8782986 1.9616164 1.9735966 1.9815203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1032 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1032 128 allocate hpanel 1.0 MB dimensions 1032 128 allocate spanelus 1.0 MB dimensions 1032 128 allocate slen 1.0 MB dimensions 1032 128 allocate x2 1.0 MB dimensions 1032 128 allocate legendre 13.1 MB dimensions 1032 13 128 allocate al,bl (row) 0.3 MB dimensions 1032 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1032 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7327.365 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6869.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3757.623 Mflops Seclr4(Backtransform (CPU)) : 0.010 2289.802 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.50000 0.00000 51 MATRIX SIZE 1032 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2392282 -3.2392282 -3.2391040 -3.2391040 -3.2156795 -3.2156795 -1.6949979 -1.6949979 -0.7819823 -0.7819823 -0.5025198 -0.5025198 -0.4982148 -0.4982148 -0.4151488 -0.4151488 -0.1350377 -0.1350377 0.2924662 0.2924662 0.3396117 0.3396117 0.3484640 0.3484640 0.3974230 0.3974230 0.4023567 0.4023567 0.4319220 0.4319220 0.5455464 0.5455464 0.5564475 0.5564475 0.6015819 0.6015819 0.7272867 0.7272867 0.7417844 0.7417844 0.8383043 0.8383043 0.8711427 0.8711427 0.8763510 0.8763510 0.8804691 0.8804691 0.8859301 0.8859301 0.9013223 0.9013223 0.9024066 0.9024066 0.9346166 0.9346166 0.9642345 0.9642345 0.9854124 0.9854124 1.0861249 1.0861249 1.0909327 1.0909327 1.1763467 1.1763467 1.2806827 1.2806827 1.3242139 1.3242139 1.3457346 1.3457346 1.4059842 1.4059842 1.5624608 1.5624608 1.6144078 1.6144078 1.6705428 1.6705428 1.8171872 1.8171872 1.8932101 1.8932101 1.9712764 1.9712764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6035.411 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5717.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 2896.997 Mflops Seclr4(Backtransform (CPU)) : 0.010 2272.086 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.50000 0.11111 52 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2392273 -3.2392273 -3.2391040 -3.2391040 -3.2156781 -3.2156781 -1.6949978 -1.6949978 -0.7819875 -0.7819875 -0.5024232 -0.5024232 -0.4982148 -0.4982148 -0.4152831 -0.4152831 -0.1349340 -0.1349340 0.2917660 0.2917660 0.3396199 0.3396199 0.3484565 0.3484565 0.3974555 0.3974555 0.4035225 0.4035225 0.4313782 0.4313782 0.5453967 0.5453967 0.5566160 0.5566160 0.6012825 0.6012825 0.7284752 0.7284752 0.7425073 0.7425073 0.8386746 0.8386746 0.8705844 0.8705844 0.8759838 0.8759838 0.8811467 0.8811467 0.8857135 0.8857135 0.9014690 0.9014690 0.9027582 0.9027582 0.9339804 0.9339804 0.9663376 0.9663376 0.9825806 0.9825806 1.0862504 1.0862504 1.0893172 1.0893172 1.1746569 1.1746569 1.2765536 1.2765536 1.3256268 1.3256268 1.3460725 1.3460725 1.4166645 1.4166645 1.5644731 1.5644731 1.6112197 1.6112197 1.6729850 1.6729850 1.8083661 1.8083661 1.8937619 1.8937619 1.9777059 1.9777059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5860.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3271.249 Mflops Seclr4(Backtransform (CPU)) : 0.010 2279.913 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.50000 0.22222 53 MATRIX SIZE 1018 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2392262 -3.2392262 -3.2391026 -3.2391026 -3.2156776 -3.2156776 -1.6949978 -1.6949978 -0.7820019 -0.7820019 -0.5021794 -0.5021794 -0.4982142 -0.4982142 -0.4156252 -0.4156252 -0.1346718 -0.1346718 0.2900210 0.2900210 0.3396756 0.3396756 0.3484397 0.3484397 0.3975393 0.3975393 0.4065591 0.4065591 0.4298289 0.4298289 0.5450282 0.5450282 0.5570425 0.5570425 0.6005186 0.6005186 0.7315047 0.7315047 0.7444108 0.7444108 0.8397554 0.8397554 0.8691621 0.8691621 0.8752464 0.8752464 0.8818905 0.8818905 0.8855068 0.8855068 0.9009604 0.9009604 0.9039973 0.9039973 0.9325336 0.9325336 0.9714543 0.9714543 0.9761497 0.9761497 1.0751737 1.0751737 1.0968826 1.0968826 1.1683797 1.1683797 1.2697972 1.2697972 1.3311731 1.3311731 1.3470210 1.3470210 1.4373619 1.4373619 1.5724544 1.5724544 1.6033744 1.6033744 1.6798334 1.6798334 1.7881501 1.7881501 1.8896483 1.8896483 1.9865729 1.9865729 1.9951052 1.9951052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5723.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5422.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 1990.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 2193.215 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.00000 0.50000 0.33333 54 MATRIX SIZE 1010 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2392256 -3.2392256 -3.2391005 -3.2391005 -3.2156769 -3.2156769 -1.6949977 -1.6949977 -0.7820162 -0.7820162 -0.5018999 -0.5018999 -0.4982135 -0.4982135 -0.4160158 -0.4160158 -0.1343735 -0.1343735 0.2880848 0.2880848 0.3398032 0.3398032 0.3484234 0.3484234 0.3976376 0.3976376 0.4103425 0.4103425 0.4276130 0.4276130 0.5446044 0.5446044 0.5575301 0.5575301 0.5996728 0.5996728 0.7350641 0.7350641 0.7466009 0.7466009 0.8411944 0.8411944 0.8676040 0.8676040 0.8736824 0.8736824 0.8830940 0.8830940 0.8854706 0.8854706 0.9003311 0.9003311 0.9052803 0.9052803 0.9314701 0.9314701 0.9694671 0.9694671 0.9772234 0.9772234 1.0637616 1.0637616 1.1045592 1.1045592 1.1590172 1.1590172 1.2660404 1.2660404 1.3392423 1.3392423 1.3481328 1.3481328 1.4526733 1.4526733 1.5880383 1.5880383 1.5946561 1.5946561 1.6893848 1.6893848 1.7673814 1.7673814 1.8728437 1.8728437 1.9714466 1.9714466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6868.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5151.505 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2020.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 2193.215 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.50000 0.44444 55 MATRIX SIZE 1010 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2392258 -3.2392258 -3.2391001 -3.2391001 -3.2156787 -3.2156787 -1.6949977 -1.6949977 -0.7820268 -0.7820268 -0.5017168 -0.5017168 -0.4982132 -0.4982132 -0.4162726 -0.4162726 -0.1341784 -0.1341784 0.2868471 0.2868471 0.3399109 0.3399109 0.3484092 0.3484092 0.3976982 0.3976982 0.4132980 0.4132980 0.4256170 0.4256170 0.5443245 0.5443245 0.5578514 0.5578514 0.5991236 0.5991236 0.7374078 0.7374078 0.7480671 0.7480671 0.8424461 0.8424461 0.8665390 0.8665390 0.8727669 0.8727669 0.8831444 0.8831444 0.8852371 0.8852371 0.8998065 0.8998065 0.9059935 0.9059935 0.9309625 0.9309625 0.9654500 0.9654500 0.9812249 0.9812249 1.0567348 1.0567348 1.1092790 1.1092790 1.1521835 1.1521835 1.2648587 1.2648587 1.3451969 1.3451969 1.3488680 1.3488680 1.4586010 1.4586010 1.5890848 1.5890848 1.6031219 1.6031219 1.6967877 1.6967877 1.7554180 1.7554180 1.8526546 1.8526546 1.9664773 1.9664773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 2 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) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7137.328 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 5098.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.820 1740.812 Mflops Seclr4(Backtransform (CPU)) : 0.010 2276.201 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.1 K= 0.05000 0.05000 0.00000 56 MATRIX SIZE 1023 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2417684 -3.2416082 -3.2366331 -3.2364755 -3.2162802 -3.2151002 -1.7079931 -1.6909048 -0.7850482 -0.6838648 -0.5221339 -0.5131500 -0.4921046 -0.4877709 -0.4860483 -0.3896684 -0.2090985 -0.1068406 0.2696904 0.2994665 0.3161909 0.3165974 0.3239369 0.3746430 0.3777269 0.3789324 0.4232817 0.4275458 0.4374393 0.4437313 0.4643370 0.5777218 0.6166381 0.6278383 0.6394918 0.6410113 0.6807183 0.7390350 0.7891212 0.8010439 0.8204693 0.8429260 0.8637823 0.8679819 0.8722954 0.8801865 0.8822406 0.8824225 0.8908286 0.8909019 0.8945227 0.9033615 0.9037777 0.9079938 0.9204467 0.9221612 0.9478486 0.9690528 0.9916615 1.0309679 1.0316491 1.0917467 1.1044514 1.1088588 1.1278891 1.1356516 1.1370405 1.2410191 1.2881919 1.2961017 1.3074658 1.4003132 1.4255893 1.4527761 1.5005753 1.5080227 1.5243969 1.5600959 1.6815859 1.6871014 1.7427900 1.7503273 1.7565971 1.9060620 1.9263836 1.9463251 1.9723079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7158.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7158.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 4090.445 Mflops Seclr4(Backtransform (CPU)) : 0.010 2280.653 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.11111 57 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417680 -3.2416082 -3.2366326 -3.2364741 -3.2162798 -3.2151019 -1.7079919 -1.6909062 -0.7850317 -0.6838624 -0.5221731 -0.5131500 -0.4924880 -0.4877001 -0.4860471 -0.3889837 -0.2097455 -0.1064667 0.2668362 0.2993660 0.3159597 0.3162589 0.3262874 0.3744868 0.3789370 0.3815503 0.4209658 0.4234219 0.4407708 0.4451895 0.4643323 0.5785509 0.6166140 0.6287546 0.6394762 0.6409553 0.6807313 0.7355806 0.7817588 0.8071600 0.8198450 0.8408465 0.8633414 0.8702395 0.8742434 0.8806524 0.8824019 0.8827391 0.8903929 0.8912295 0.8940727 0.9036189 0.9044084 0.9076714 0.9167010 0.9275939 0.9465660 0.9696115 0.9940264 1.0263775 1.0327664 1.0961564 1.1022150 1.1053256 1.1318029 1.1381428 1.1381612 1.2311241 1.2864449 1.2917830 1.3023862 1.4113281 1.4286100 1.4567956 1.4902325 1.5100192 1.5142396 1.5926641 1.6819274 1.6871831 1.7410507 1.7463499 1.7535602 1.9056937 1.9243708 1.9421563 1.9591033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6671.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3471.423 Mflops Seclr4(Backtransform (CPU)) : 0.010 2271.753 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.22222 58 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417683 -3.2416077 -3.2366322 -3.2364729 -3.2162758 -3.2151052 -1.7079885 -1.6909098 -0.7849887 -0.6838622 -0.5222745 -0.5131507 -0.4933959 -0.4875645 -0.4860466 -0.3872535 -0.2113806 -0.1055328 0.2605766 0.2991134 0.3153922 0.3155574 0.3310060 0.3756709 0.3823861 0.3870475 0.4154776 0.4162918 0.4455959 0.4480972 0.4642946 0.5807108 0.6165371 0.6313278 0.6394375 0.6408344 0.6807644 0.7270309 0.7708664 0.8149247 0.8177554 0.8364899 0.8629920 0.8753248 0.8781411 0.8814199 0.8831467 0.8844024 0.8904221 0.8915645 0.8943600 0.9030070 0.9054475 0.9068577 0.9141458 0.9335529 0.9433549 0.9707687 1.0019693 1.0165213 1.0372201 1.0909589 1.1015525 1.1016639 1.1406457 1.1411845 1.1504259 1.2098369 1.2791216 1.2813577 1.2877759 1.4320524 1.4345316 1.4665325 1.4816839 1.5074986 1.5198641 1.6445991 1.6830046 1.6884861 1.7352152 1.7371593 1.7414567 1.9046592 1.9190536 1.9327656 1.9381989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1029 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1029 128 allocate hpanel 1.0 MB dimensions 1029 128 allocate spanelus 1.0 MB dimensions 1029 128 allocate slen 1.0 MB dimensions 1029 128 allocate x2 1.0 MB dimensions 1029 128 allocate legendre 13.1 MB dimensions 1029 13 128 allocate al,bl (row) 0.3 MB dimensions 1029 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1029 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7263.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6409.102 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3458.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 2355.921 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.05000 0.33333 59 MATRIX SIZE 1029 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417691 -3.2416101 -3.2366326 -3.2364731 -3.2162750 -3.2151070 -1.7079846 -1.6909141 -0.7849385 -0.6838656 -0.5223946 -0.5131528 -0.4943547 -0.4874573 -0.4860457 -0.3852911 -0.2132386 -0.1044912 0.2545470 0.2988328 0.3147680 0.3148494 0.3350118 0.3784077 0.3876163 0.3930394 0.4086006 0.4090649 0.4492782 0.4506761 0.4642361 0.5832894 0.6164283 0.6348038 0.6393788 0.6406941 0.6807952 0.7173801 0.7616061 0.8148390 0.8205152 0.8322217 0.8625330 0.8799103 0.8806122 0.8825089 0.8840005 0.8864794 0.8907794 0.8928043 0.8956213 0.9020020 0.9049186 0.9056723 0.9134709 0.9364320 0.9404866 0.9722075 1.0071987 1.0154834 1.0423611 1.0771113 1.0966716 1.1034759 1.1453669 1.1469521 1.1758443 1.1877632 1.2645542 1.2692999 1.2705091 1.4284093 1.4492972 1.4770043 1.4876561 1.5158314 1.5383551 1.6651113 1.6919444 1.7031659 1.7239905 1.7250472 1.7331111 1.8890699 1.9038802 1.9340901 1.9416565 1.9939669 1.9945310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1032 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1032 128 allocate hpanel 1.0 MB dimensions 1032 128 allocate spanelus 1.0 MB dimensions 1032 128 allocate slen 1.0 MB dimensions 1032 128 allocate x2 1.0 MB dimensions 1032 128 allocate legendre 13.1 MB dimensions 1032 13 128 allocate al,bl (row) 0.3 MB dimensions 1032 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1032 2 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6106.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 5233.832 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3330.621 Mflops Seclr4(Backtransform (CPU)) : 0.020 1184.839 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.05000 0.05000 0.44444 60 MATRIX SIZE 1032 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417697 -3.2416092 -3.2366333 -3.2364724 -3.2162753 -3.2151072 -1.7079821 -1.6909170 -0.7849062 -0.6838660 -0.5224755 -0.5131535 -0.4949487 -0.4874038 -0.4860445 -0.3840111 -0.2144514 -0.1038220 0.2510347 0.2986520 0.3143746 0.3144136 0.3371017 0.3810922 0.3940796 0.3980076 0.4013047 0.4029449 0.4512311 0.4521304 0.4641846 0.5850508 0.6163448 0.6375795 0.6392632 0.6406038 0.6808214 0.7109217 0.7563041 0.8127945 0.8236959 0.8294797 0.8622972 0.8819360 0.8820205 0.8834804 0.8842699 0.8871167 0.8915712 0.8956261 0.8984090 0.8999464 0.9023500 0.9056755 0.9137102 0.9353164 0.9404320 0.9736347 1.0017079 1.0290155 1.0464054 1.0660633 1.0914147 1.1039549 1.1490275 1.1510247 1.1731320 1.2060297 1.2367064 1.2626719 1.2628551 1.4238947 1.4562490 1.4836806 1.4879021 1.5218310 1.5817956 1.6351717 1.6982537 1.7083648 1.7137531 1.7138883 1.7708743 1.8539793 1.9039471 1.9432580 1.9505641 1.9814814 1.9886603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5601.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 1917.716 Mflops Seclr4(Backtransform (CPU)) : 0.010 2267.309 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.05000 0.10000 0.00000 61 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417547 -3.2414385 -3.2368081 -3.2364955 -3.2162567 -3.2151219 -1.7073589 -1.6908824 -0.7856644 -0.6922020 -0.5229499 -0.5056882 -0.4918622 -0.4902486 -0.4866750 -0.3857957 -0.2070893 -0.1067154 0.2740717 0.3021088 0.3166576 0.3176510 0.3217769 0.3774166 0.3777668 0.3821079 0.4154804 0.4255258 0.4324859 0.4441143 0.4675217 0.5785756 0.6134180 0.6285041 0.6304522 0.6352009 0.6852212 0.7426189 0.7742181 0.8070538 0.8124223 0.8490279 0.8638534 0.8663859 0.8721810 0.8781290 0.8813176 0.8823653 0.8882158 0.8937059 0.8946377 0.9009887 0.9060565 0.9065283 0.9265242 0.9277216 0.9575330 0.9734495 0.9969476 1.0226481 1.0377556 1.0815322 1.0890921 1.1036823 1.1278949 1.1467245 1.1523119 1.2571699 1.2834789 1.2975949 1.3052113 1.4059247 1.4119624 1.4498397 1.5020621 1.5075007 1.5287646 1.5593989 1.6814218 1.7006785 1.7288657 1.7713397 1.7923184 1.8994758 1.9097228 1.9486359 1.9866084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.1 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8843.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7580.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3537.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.870 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.10000 0.11111 62 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417544 -3.2414382 -3.2368083 -3.2364948 -3.2162555 -3.2151228 -1.7073577 -1.6908838 -0.7856494 -0.6922005 -0.5230123 -0.5057246 -0.4919018 -0.4903889 -0.4866709 -0.3852383 -0.2076226 -0.1064204 0.2714468 0.3020089 0.3163874 0.3173838 0.3242769 0.3754739 0.3787512 0.3859397 0.4138272 0.4209070 0.4365521 0.4449943 0.4675019 0.5792307 0.6133934 0.6292443 0.6305734 0.6351570 0.6852568 0.7393461 0.7703880 0.8102233 0.8126472 0.8472886 0.8636126 0.8676906 0.8745593 0.8788419 0.8816912 0.8826148 0.8879993 0.8936137 0.8944974 0.9010368 0.9059110 0.9064889 0.9232921 0.9323225 0.9552644 0.9739296 0.9977583 1.0263618 1.0341650 1.0798828 1.0891499 1.1023767 1.1324460 1.1474293 1.1534534 1.2457556 1.2838182 1.2956766 1.3008294 1.4077650 1.4193760 1.4525035 1.4880611 1.5138693 1.5265501 1.5877697 1.6818885 1.7010778 1.7278938 1.7674081 1.7876818 1.8999488 1.9073360 1.9438205 1.9743771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7200.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6353.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 2400.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 2289.570 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.05000 0.10000 0.22222 63 MATRIX SIZE 1026 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417548 -3.2414390 -3.2368088 -3.2364943 -3.2162533 -3.2151267 -1.7073546 -1.6908873 -0.7856130 -0.6922011 -0.5231730 -0.5058193 -0.4920295 -0.4907033 -0.4866628 -0.3838281 -0.2089720 -0.1056818 0.2656881 0.3017369 0.3159887 0.3168355 0.3293606 0.3738126 0.3817791 0.3922692 0.4096999 0.4140226 0.4417831 0.4469611 0.4674407 0.5809151 0.6133158 0.6303135 0.6318111 0.6350530 0.6853435 0.7317423 0.7622797 0.8109982 0.8176045 0.8432722 0.8630129 0.8719080 0.8782914 0.8796109 0.8825345 0.8839448 0.8874187 0.8936990 0.8947640 0.9006447 0.9052498 0.9061580 0.9210313 0.9372883 0.9499879 0.9748400 1.0019754 1.0252498 1.0358929 1.0773443 1.0807948 1.1040451 1.1401790 1.1479581 1.1626429 1.2250953 1.2766857 1.2877988 1.2909164 1.4113812 1.4310658 1.4592003 1.4846986 1.5175228 1.5345275 1.6396810 1.6828439 1.7021985 1.7245621 1.7570941 1.7703764 1.9006603 1.9023114 1.9374108 1.9460228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8974.089 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5667.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2315.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 2311.375 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.05000 0.10000 0.33333 64 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417546 -3.2414380 -3.2368095 -3.2364938 -3.2162522 -3.2151272 -1.7073508 -1.6908914 -0.7855695 -0.6922008 -0.5233604 -0.5059300 -0.4922336 -0.4909782 -0.4866545 -0.3822249 -0.2105063 -0.1048551 0.2601445 0.3014302 0.3156501 0.3162617 0.3340700 0.3734588 0.3863445 0.3979143 0.4050171 0.4073996 0.4456602 0.4488984 0.4673650 0.5829262 0.6132087 0.6305707 0.6344938 0.6349679 0.6854558 0.7238569 0.7543825 0.8089227 0.8238836 0.8387248 0.8628552 0.8774045 0.8804937 0.8810191 0.8830819 0.8863180 0.8877987 0.8944373 0.8963680 0.9001433 0.9040676 0.9054159 0.9196615 0.9391427 0.9459834 0.9763499 1.0092767 1.0190111 1.0448094 1.0676552 1.0752689 1.1061374 1.1422137 1.1492614 1.1829667 1.2067510 1.2647519 1.2695605 1.2841365 1.4108950 1.4365747 1.4692682 1.4902825 1.5259249 1.5600906 1.6812649 1.6877947 1.7062126 1.7234488 1.7430313 1.7443110 1.8794153 1.9023296 1.9316383 1.9403381 1.9907452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1029 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1029 128 allocate hpanel 1.0 MB dimensions 1029 128 allocate spanelus 1.0 MB dimensions 1029 128 allocate slen 1.0 MB dimensions 1029 128 allocate x2 1.0 MB dimensions 1029 128 allocate legendre 13.1 MB dimensions 1029 13 128 allocate al,bl (row) 0.3 MB dimensions 1029 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1029 2 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6053.041 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5447.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 1963.148 Mflops Seclr4(Backtransform (CPU)) : 0.020 1177.961 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.05000 0.10000 0.44444 65 MATRIX SIZE 1029 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417550 -3.2414388 -3.2368098 -3.2364946 -3.2162527 -3.2151279 -1.7073484 -1.6908942 -0.7855416 -0.6922026 -0.5234853 -0.5060045 -0.4924011 -0.4911105 -0.4866509 -0.3811781 -0.2115082 -0.1043230 0.2569106 0.3012322 0.3154437 0.3159018 0.3367744 0.3737341 0.3915462 0.3988454 0.4016529 0.4039884 0.4476913 0.4500363 0.4673018 0.5842836 0.6131225 0.6306943 0.6348658 0.6365666 0.6855277 0.7189247 0.7495932 0.8071830 0.8287322 0.8345447 0.8626911 0.8802902 0.8815441 0.8823756 0.8831397 0.8867850 0.8909226 0.8942893 0.8979531 0.8993903 0.9030032 0.9040554 0.9184763 0.9375314 0.9456126 0.9775073 1.0095659 1.0232267 1.0511005 1.0580264 1.0721499 1.1068988 1.1417801 1.1508028 1.1903658 1.2142542 1.2410960 1.2611602 1.2797330 1.4084631 1.4401350 1.4764454 1.4900304 1.5328121 1.6059040 1.6555908 1.6934759 1.7090112 1.7272578 1.7301651 1.7693077 1.8362342 1.9042231 1.9359669 1.9472849 1.9767996 1.9998998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5536.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2062.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 1111.861 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.05000 0.15000 0.00000 66 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2416768 -3.2412126 -3.2370440 -3.2365815 -3.2162190 -3.2151559 -1.7063422 -1.6908740 -0.7866169 -0.7041597 -0.5221284 -0.4984751 -0.4973899 -0.4872759 -0.4861037 -0.3813879 -0.2034758 -0.1065980 0.2807524 0.3062202 0.3179148 0.3194401 0.3200431 0.3763570 0.3812504 0.3837090 0.4053922 0.4224648 0.4277409 0.4442334 0.4726904 0.5786971 0.6081572 0.6201914 0.6276267 0.6292176 0.6910632 0.7447986 0.7558478 0.8050837 0.8149712 0.8530210 0.8594330 0.8702773 0.8715144 0.8757179 0.8797587 0.8824000 0.8858310 0.8951852 0.8959449 0.8989741 0.9028061 0.9086322 0.9344032 0.9358680 0.9674752 0.9810551 1.0012268 1.0130931 1.0449792 1.0629803 1.0829736 1.1058543 1.1251986 1.1576477 1.1741094 1.2740165 1.2794417 1.2989123 1.2999758 1.3867211 1.4245279 1.4387496 1.5033817 1.5079346 1.5401571 1.5629104 1.6878005 1.7042366 1.7250036 1.8067823 1.8342090 1.8930002 1.8939450 1.9533172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8765.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5843.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3420.722 Mflops Seclr4(Backtransform (CPU)) : 0.010 2249.579 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.15000 0.11111 67 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416776 -3.2412132 -3.2370432 -3.2365812 -3.2162181 -3.2151572 -1.7063411 -1.6908752 -0.7866055 -0.7041611 -0.5221998 -0.4987380 -0.4971577 -0.4872744 -0.4861927 -0.3809915 -0.2038454 -0.1064139 0.2786354 0.3061919 0.3171278 0.3192943 0.3227992 0.3755766 0.3773952 0.3904196 0.4040056 0.4177744 0.4320532 0.4449190 0.4726571 0.5791149 0.6081278 0.6202917 0.6275444 0.6298631 0.6911641 0.7410760 0.7556427 0.8047413 0.8173625 0.8516604 0.8599408 0.8685125 0.8749684 0.8766548 0.8801241 0.8826160 0.8855192 0.8949893 0.8958491 0.8989403 0.9028507 0.9081277 0.9315120 0.9395689 0.9639540 0.9810421 0.9997460 1.0198164 1.0439630 1.0597105 1.0817516 1.1034835 1.1316395 1.1570932 1.1744805 1.2575867 1.2825865 1.2959985 1.3035852 1.3874002 1.4255048 1.4409376 1.4906471 1.5218457 1.5437072 1.5817600 1.6861896 1.7072829 1.7257409 1.8016504 1.8283816 1.8891783 1.8951449 1.9487316 1.9974727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7158.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6316.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3329.432 Mflops Seclr4(Backtransform (CPU)) : 0.010 2280.653 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.05000 0.15000 0.22222 68 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416785 -3.2412130 -3.2370441 -3.2365817 -3.2162164 -3.2151606 -1.7063384 -1.6908785 -0.7865779 -0.7041654 -0.5223806 -0.4991961 -0.4967747 -0.4872702 -0.4864171 -0.3799877 -0.2047816 -0.1059513 0.2739311 0.3059751 0.3168734 0.3189393 0.3277253 0.3704509 0.3798042 0.3984530 0.4006962 0.4113034 0.4372449 0.4465268 0.4725539 0.5801931 0.6080437 0.6205358 0.6274173 0.6314284 0.6914316 0.7346938 0.7524095 0.8037017 0.8228689 0.8482429 0.8609907 0.8691718 0.8769970 0.8792444 0.8818269 0.8831428 0.8847568 0.8954178 0.8958860 0.8986952 0.9024740 0.9065170 0.9284933 0.9436751 0.9568576 0.9802146 1.0019823 1.0285681 1.0425436 1.0549139 1.0744880 1.1043979 1.1398549 1.1557604 1.1789170 1.2370559 1.2751394 1.2867081 1.3064034 1.3883476 1.4265880 1.4479546 1.4904761 1.5318599 1.5557678 1.6270631 1.6843357 1.7129353 1.7275192 1.7880208 1.8057063 1.8824606 1.8977373 1.9406518 1.9672594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7179.271 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5384.453 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 2564.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 2311.375 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.05000 0.15000 0.33333 69 MATRIX SIZE 1025 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416777 -3.2412128 -3.2370451 -3.2365823 -3.2162156 -3.2151615 -1.7063348 -1.6908824 -0.7865439 -0.7041670 -0.5225888 -0.4995874 -0.4964650 -0.4872610 -0.4866704 -0.3788455 -0.2058474 -0.1054306 0.2693348 0.3056499 0.3170029 0.3185483 0.3326909 0.3665210 0.3832798 0.3972412 0.4049293 0.4055020 0.4410324 0.4481890 0.4724266 0.5814826 0.6079395 0.6208516 0.6273133 0.6331817 0.6917571 0.7302303 0.7466969 0.8018872 0.8291009 0.8440780 0.8619046 0.8733280 0.8778430 0.8809421 0.8824923 0.8840805 0.8855273 0.8963887 0.8970333 0.8989492 0.9018382 0.9043930 0.9249148 0.9450110 0.9523765 0.9802284 1.0076757 1.0268946 1.0478549 1.0531732 1.0650765 1.1091438 1.1379663 1.1539715 1.1926646 1.2215247 1.2643805 1.2727760 1.3043947 1.3883721 1.4272063 1.4571174 1.4938750 1.5442106 1.5834286 1.6691297 1.6943238 1.7166284 1.7273531 1.7684048 1.7738809 1.8630936 1.9016218 1.9335197 1.9474339 1.9869603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7095.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6260.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 3153.577 Mflops Seclr4(Backtransform (CPU)) : 0.020 1146.685 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.05000 0.15000 0.44444 70 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416771 -3.2412132 -3.2370448 -3.2365816 -3.2162156 -3.2151615 -1.7063325 -1.6908849 -0.7865222 -0.7041668 -0.5227260 -0.4998057 -0.4962966 -0.4872488 -0.4868383 -0.3780990 -0.2065437 -0.1050941 0.2666279 0.3054290 0.3171349 0.3182999 0.3359839 0.3641334 0.3862638 0.3960682 0.3997768 0.4093323 0.4429922 0.4492021 0.4723446 0.5823575 0.6078698 0.6210800 0.6272659 0.6342993 0.6919790 0.7288464 0.7418665 0.8003327 0.8345219 0.8398183 0.8622761 0.8777435 0.8788333 0.8824892 0.8828711 0.8846956 0.8859672 0.8950566 0.8973668 0.9005005 0.9019640 0.9042008 0.9210074 0.9437802 0.9519654 0.9808411 1.0133465 1.0221330 1.0508789 1.0554439 1.0592109 1.1146990 1.1311058 1.1519690 1.2004801 1.2263590 1.2476420 1.2626818 1.3028220 1.3877899 1.4279578 1.4636540 1.4933904 1.5527788 1.6293238 1.6740816 1.6838100 1.7261581 1.7350944 1.7582078 1.7713862 1.8199104 1.9054367 1.9308109 1.9459300 1.9719777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5228.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2080.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 2214.984 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.05000 0.20000 0.00000 71 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2415387 -3.2409376 -3.2373327 -3.2367325 -3.2161667 -3.2152030 -1.7050011 -1.6909190 -0.7877740 -0.7179545 -0.5201674 -0.5026977 -0.4941063 -0.4881077 -0.4783935 -0.3782010 -0.1979686 -0.1066792 0.2883038 0.3110898 0.3196840 0.3205417 0.3220743 0.3746492 0.3800792 0.3813652 0.3999336 0.4187246 0.4232716 0.4463588 0.4795750 0.5768348 0.6010677 0.6116874 0.6188223 0.6293381 0.6971663 0.7386948 0.7449426 0.7964689 0.8220178 0.8563940 0.8567823 0.8704238 0.8723576 0.8744275 0.8781366 0.8827132 0.8839669 0.8958001 0.8960890 0.8971269 0.9011749 0.9100204 0.9419268 0.9435503 0.9744459 0.9893651 0.9992586 1.0049862 1.0415792 1.0541068 1.0856015 1.1133640 1.1286093 1.1624223 1.2034736 1.2786463 1.2830108 1.2915629 1.3012809 1.3719789 1.4258428 1.4315176 1.5057205 1.5102823 1.5588771 1.5733166 1.6743158 1.7014126 1.7533544 1.8503521 1.8739765 1.8850229 1.8900389 1.9617717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7095.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5601.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2150.166 Mflops Seclr4(Backtransform (CPU)) : 0.010 2241.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.05000 0.20000 0.11111 72 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2415396 -3.2409374 -3.2373330 -3.2367329 -3.2161678 -3.2152041 -1.7050002 -1.6909203 -0.7877678 -0.7179583 -0.5202359 -0.5025645 -0.4942976 -0.4881052 -0.4783856 -0.3779618 -0.1981577 -0.1066115 0.2872023 0.3113509 0.3178040 0.3216176 0.3237780 0.3715415 0.3757118 0.3887592 0.4002254 0.4142794 0.4273104 0.4470315 0.4795154 0.5770700 0.6010302 0.6118114 0.6187400 0.6295825 0.6973931 0.7348688 0.7476430 0.7960426 0.8235548 0.8546220 0.8575066 0.8688536 0.8730068 0.8770392 0.8784813 0.8825329 0.8836072 0.8952560 0.8962905 0.8968158 0.9010913 0.9091743 0.9386117 0.9469261 0.9695947 0.9888410 0.9962732 1.0143903 1.0397357 1.0524614 1.0862248 1.1069506 1.1363567 1.1616700 1.2019592 1.2611905 1.2840061 1.2898463 1.3129338 1.3698902 1.4240367 1.4330886 1.4973384 1.5304050 1.5637762 1.5815028 1.6729100 1.7065631 1.7542651 1.8438398 1.8697291 1.8764876 1.8924661 1.9578430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5860.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 2467.784 Mflops Seclr4(Backtransform (CPU)) : 0.010 2254.005 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.05000 0.20000 0.22222 73 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2415393 -3.2409371 -3.2373322 -3.2367331 -3.2161661 -3.2152065 -1.7049976 -1.6909232 -0.7877490 -0.7179624 -0.5204066 -0.5022010 -0.4948037 -0.4880970 -0.4783646 -0.3773564 -0.1986371 -0.1064405 0.2845432 0.3115551 0.3171863 0.3215955 0.3273069 0.3638018 0.3774413 0.3910762 0.4044870 0.4083780 0.4320500 0.4486186 0.4793700 0.5776884 0.6009545 0.6121415 0.6185647 0.6300997 0.6980088 0.7308870 0.7487355 0.7950195 0.8278528 0.8516830 0.8584740 0.8686131 0.8740172 0.8788395 0.8811094 0.8828803 0.8834982 0.8950778 0.8969502 0.8974124 0.9009886 0.9070408 0.9343547 0.9505228 0.9617201 0.9835986 1.0022137 1.0225266 1.0389583 1.0490062 1.0858767 1.1017052 1.1429517 1.1614430 1.2002572 1.2407290 1.2771498 1.2854866 1.3247118 1.3665344 1.4233996 1.4379818 1.4975119 1.5491250 1.5783308 1.6130666 1.6726874 1.7177416 1.7563815 1.8253964 1.8410369 1.8701461 1.8975143 1.9478397 1.9837644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8843.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7580.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 4287.709 Mflops Seclr4(Backtransform (CPU)) : 0.020 1144.440 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.05000 0.20000 0.33333 74 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2415398 -3.2409374 -3.2373321 -3.2367332 -3.2161654 -3.2152085 -1.7049943 -1.6909267 -0.7877262 -0.7179679 -0.5205998 -0.5017283 -0.4954382 -0.4880890 -0.4783410 -0.3766686 -0.1991840 -0.1062470 0.2816928 0.3112627 0.3180526 0.3214979 0.3307772 0.3574755 0.3794247 0.3902602 0.4018452 0.4116741 0.4354404 0.4502403 0.4791927 0.5784348 0.6008606 0.6125273 0.6183980 0.6304323 0.6987517 0.7303583 0.7459646 0.7935454 0.8334689 0.8478464 0.8596198 0.8704538 0.8747949 0.8796638 0.8815360 0.8831047 0.8847374 0.8943101 0.8975445 0.9006521 0.9009307 0.9037164 0.9287015 0.9514623 0.9571658 0.9810811 1.0069417 1.0231294 1.0400738 1.0511060 1.0814465 1.1052331 1.1382378 1.1592263 1.2046129 1.2285099 1.2676034 1.2783299 1.3280350 1.3652342 1.4242552 1.4452418 1.4988634 1.5642026 1.6027997 1.6515093 1.6860577 1.7274790 1.7559367 1.7935839 1.8112934 1.8519859 1.9035473 1.9344627 1.9552544 1.9855902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7095.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6652.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3378.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 2293.370 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.20000 0.44444 75 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2415400 -3.2409378 -3.2373319 -3.2367335 -3.2161647 -3.2152091 -1.7049923 -1.6909290 -0.7877115 -0.7179736 -0.5207249 -0.5013687 -0.4959024 -0.4880844 -0.4783262 -0.3762194 -0.1995418 -0.1061213 0.2799169 0.3109770 0.3189588 0.3214346 0.3332887 0.3535133 0.3801867 0.3918589 0.3963937 0.4158078 0.4371430 0.4512095 0.4790705 0.5789524 0.6007985 0.6127897 0.6183109 0.6304879 0.6992599 0.7331440 0.7411919 0.7922808 0.8387240 0.8436365 0.8603907 0.8739727 0.8755212 0.8794918 0.8815773 0.8836739 0.8848292 0.8928328 0.8982841 0.8994595 0.9017599 0.9052468 0.9230220 0.9504834 0.9560821 0.9808670 1.0077788 1.0234620 1.0395427 1.0563416 1.0776006 1.1136527 1.1281413 1.1543249 1.2042478 1.2376241 1.2556484 1.2704536 1.3285471 1.3650037 1.4246177 1.4509931 1.4981441 1.5735228 1.6322160 1.6724159 1.7104488 1.7260925 1.7495111 1.7762940 1.7949773 1.8197257 1.9082066 1.9239303 1.9458114 1.9715797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6889.096 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6458.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3532.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 2197.560 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.00000 76 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2413410 -3.2406167 -3.2376662 -3.2369445 -3.2161047 -3.2152625 -1.7034113 -1.6910666 -0.7889255 -0.7321324 -0.5174449 -0.5067896 -0.4922108 -0.4892360 -0.4684883 -0.3774484 -0.1903844 -0.1072964 0.2939850 0.3143626 0.3219271 0.3241243 0.3267793 0.3706655 0.3733044 0.3784649 0.4028383 0.4147807 0.4182425 0.4506736 0.4878982 0.5726644 0.5925788 0.6053724 0.6092021 0.6279448 0.7029219 0.7252584 0.7438679 0.7866837 0.8267377 0.8574505 0.8593199 0.8692387 0.8693919 0.8768010 0.8782597 0.8824469 0.8835362 0.8924855 0.8965220 0.8965461 0.9017361 0.9109990 0.9481697 0.9499010 0.9738450 0.9925598 0.9962204 0.9994054 1.0258101 1.0656416 1.0876228 1.1236043 1.1449511 1.1584771 1.2406439 1.2710149 1.2830653 1.2895140 1.3050623 1.3652645 1.4131099 1.4308950 1.5155166 1.5156470 1.5799993 1.5830832 1.6476184 1.7205265 1.7828285 1.8730120 1.8859597 1.9036650 1.9101392 1.9702648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6132.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3564.413 Mflops Seclr4(Backtransform (CPU)) : 0.010 2210.621 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.11111 77 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2413420 -3.2406170 -3.2376662 -3.2369441 -3.2161054 -3.2152628 -1.7034103 -1.6910677 -0.7889217 -0.7321367 -0.5175051 -0.5066237 -0.4923736 -0.4892335 -0.4684920 -0.3773397 -0.1904109 -0.1073235 0.2943656 0.3143235 0.3205390 0.3244203 0.3279470 0.3639227 0.3740095 0.3825014 0.4046861 0.4104040 0.4222117 0.4512130 0.4878262 0.5728462 0.5925426 0.6054500 0.6090989 0.6277396 0.7033391 0.7244030 0.7458530 0.7863348 0.8274722 0.8560756 0.8596941 0.8685408 0.8696020 0.8771349 0.8794592 0.8824324 0.8835373 0.8924227 0.8964381 0.8967217 0.9016406 0.9101005 0.9442099 0.9532486 0.9704764 0.9857186 0.9972968 1.0075286 1.0273113 1.0634551 1.0867851 1.1209053 1.1468296 1.1607620 1.2335622 1.2611234 1.2764382 1.2940797 1.3194348 1.3598664 1.4139476 1.4329160 1.5085017 1.5364142 1.5824275 1.5866659 1.6505470 1.7236296 1.7833612 1.8685917 1.8838199 1.8977554 1.9050344 1.9657241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3658.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 2236.326 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.22222 78 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2413429 -3.2406180 -3.2376658 -3.2369438 -3.2161030 -3.2152642 -1.7034079 -1.6910702 -0.7889111 -0.7321457 -0.5176514 -0.5061927 -0.4927993 -0.4892281 -0.4684992 -0.3770645 -0.1904778 -0.1073919 0.2952070 0.3144931 0.3187515 0.3247079 0.3295905 0.3548015 0.3756584 0.3843597 0.4041094 0.4108948 0.4265522 0.4524556 0.4876314 0.5733354 0.5924694 0.6056629 0.6088537 0.6270702 0.7044708 0.7240651 0.7491144 0.7854865 0.8296867 0.8535172 0.8599973 0.8681437 0.8706112 0.8777400 0.8802537 0.8834450 0.8840093 0.8922729 0.8966088 0.8979361 0.9015367 0.9078211 0.9386969 0.9555664 0.9638352 0.9806168 0.9990604 1.0151172 1.0328694 1.0573795 1.0889167 1.1155066 1.1449502 1.1667107 1.2216680 1.2409653 1.2792450 1.2917239 1.3379013 1.3519506 1.4194711 1.4348305 1.5069102 1.5636629 1.5942081 1.6011990 1.6601871 1.7317095 1.7841699 1.8509043 1.8675754 1.8822999 1.9045069 1.9501296 1.9760853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8765.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7012.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3790.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 2275.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.33333 79 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2413434 -3.2406184 -3.2376656 -3.2369439 -3.2161029 -3.2152668 -1.7034051 -1.6910733 -0.7889000 -0.7321567 -0.5178106 -0.5056793 -0.4933166 -0.4892233 -0.4685043 -0.3767529 -0.1905545 -0.1074698 0.2958066 0.3156721 0.3178408 0.3249342 0.3296621 0.3478221 0.3772754 0.3844593 0.3984394 0.4176838 0.4294597 0.4536834 0.4873985 0.5739314 0.5923917 0.6059049 0.6085900 0.6260303 0.7058357 0.7260148 0.7504170 0.7844664 0.8328283 0.8503223 0.8601195 0.8689389 0.8714496 0.8781969 0.8802322 0.8833203 0.8849635 0.8916617 0.8963323 0.9004338 0.9017138 0.9053260 0.9320859 0.9547585 0.9586140 0.9803142 0.9984781 1.0214730 1.0370647 1.0537002 1.0955106 1.1099915 1.1388980 1.1644711 1.2109731 1.2367007 1.2747649 1.2896440 1.3429074 1.3522322 1.4266671 1.4373995 1.5056673 1.5810232 1.6032787 1.6425007 1.6808799 1.7390168 1.7820427 1.8133326 1.8460938 1.8625877 1.9107251 1.9243925 1.9571300 1.9900712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6535.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3872.883 Mflops Seclr4(Backtransform (CPU)) : 0.020 1133.247 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.25000 0.44444 80 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2413432 -3.2406184 -3.2376648 -3.2369441 -3.2161018 -3.2152670 -1.7034033 -1.6910752 -0.7888919 -0.7321632 -0.5179103 -0.5053262 -0.4936761 -0.4892207 -0.4685057 -0.3765498 -0.1906044 -0.1075202 0.2959288 0.3168314 0.3187948 0.3251170 0.3274280 0.3447027 0.3775255 0.3861999 0.3937063 0.4222438 0.4306507 0.4543844 0.4872419 0.5743596 0.5923469 0.6060716 0.6084309 0.6252068 0.7067612 0.7287646 0.7498203 0.7836840 0.8355846 0.8481007 0.8602151 0.8705060 0.8722078 0.8779477 0.8807902 0.8832957 0.8851526 0.8907612 0.8961145 0.9007642 0.9014360 0.9073337 0.9262834 0.9534174 0.9557371 0.9821006 0.9971719 1.0267756 1.0360012 1.0549574 1.1027544 1.1067377 1.1321814 1.1576949 1.2025439 1.2475887 1.2677104 1.2856734 1.3425748 1.3542595 1.4307579 1.4405778 1.5040415 1.5907918 1.6108574 1.6849879 1.7175214 1.7284460 1.7697635 1.7777364 1.8342836 1.8441809 1.9075550 1.9155977 1.9493898 1.9788324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8585.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3924.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 2193.215 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.30000 0.00000 81 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410908 -3.2402609 -3.2380367 -3.2372093 -3.2160321 -3.2153323 -1.7016607 -1.6913687 -0.7897698 -0.7456485 -0.5142512 -0.5091552 -0.4919283 -0.4907020 -0.4578150 -0.3796754 -0.1808112 -0.1089339 0.2953053 0.3133568 0.3272469 0.3277961 0.3334168 0.3644982 0.3709012 0.3787125 0.4075050 0.4113448 0.4128646 0.4548093 0.4974326 0.5669628 0.5833528 0.5979905 0.6015297 0.6243062 0.7080671 0.7169141 0.7425321 0.7764683 0.8294785 0.8584608 0.8603581 0.8690703 0.8691221 0.8759531 0.8811670 0.8814733 0.8842154 0.8894123 0.8953708 0.8969694 0.9031211 0.9114402 0.9530987 0.9549214 0.9653955 0.9849011 0.9895074 0.9970436 1.0296491 1.0684133 1.0976405 1.1333077 1.1486138 1.1691359 1.2503318 1.2815849 1.2858827 1.2924295 1.3104509 1.3668949 1.4006211 1.4267167 1.5189753 1.5340199 1.5764761 1.5997536 1.6412595 1.7432058 1.8098036 1.8612985 1.8905701 1.9070848 1.9488105 1.9756110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6868.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3434.337 Mflops Seclr4(Backtransform (CPU)) : 0.020 1109.359 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.30000 0.11111 82 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2410914 -3.2402618 -3.2380361 -3.2372093 -3.2160312 -3.2153318 -1.7016598 -1.6913695 -0.7897684 -0.7456547 -0.5143027 -0.5089774 -0.4920246 -0.4907012 -0.4578639 -0.3796611 -0.1807174 -0.1090128 0.2963311 0.3129311 0.3267989 0.3279959 0.3335767 0.3590449 0.3713204 0.3816467 0.4063506 0.4094015 0.4175406 0.4550786 0.4973403 0.5671963 0.5833306 0.5979158 0.6014826 0.6237356 0.7087155 0.7174781 0.7444450 0.7763402 0.8294722 0.8576285 0.8609439 0.8683950 0.8691969 0.8762764 0.8805147 0.8828620 0.8843192 0.8894754 0.8953649 0.8973984 0.9031753 0.9107461 0.9479137 0.9573162 0.9663525 0.9809551 0.9852978 1.0057896 1.0305706 1.0693174 1.0918835 1.1350958 1.1451331 1.1738977 1.2413802 1.2627551 1.2870155 1.3061232 1.3190725 1.3608125 1.4022411 1.4347558 1.5184685 1.5442554 1.5767924 1.6019892 1.6458320 1.7448262 1.8090873 1.8591193 1.8889400 1.9052167 1.9415759 1.9680062 1.9969394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6827.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 2209.939 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.30000 0.22222 83 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2410924 -3.2402618 -3.2380350 -3.2372083 -3.2160301 -3.2153332 -1.7016578 -1.6913715 -0.7897665 -0.7456669 -0.5144210 -0.5085305 -0.4922798 -0.4906990 -0.4579845 -0.3796240 -0.1804782 -0.1092144 0.2993706 0.3118414 0.3259186 0.3283785 0.3330271 0.3503680 0.3728953 0.3837364 0.4007140 0.4145330 0.4222299 0.4556558 0.4971042 0.5677929 0.5832799 0.5977212 0.6013666 0.6222000 0.7104636 0.7195218 0.7487541 0.7759798 0.8297174 0.8556873 0.8620276 0.8671677 0.8694087 0.8768005 0.8798670 0.8836992 0.8852473 0.8895981 0.8949341 0.8986539 0.9032309 0.9092088 0.9415109 0.9548496 0.9659909 0.9767024 0.9860790 1.0144938 1.0333321 1.0677914 1.0866653 1.1353517 1.1398079 1.1778261 1.2248468 1.2463213 1.2912237 1.3082739 1.3279494 1.3628826 1.4088965 1.4434073 1.5165803 1.5719272 1.5791183 1.6103781 1.6598149 1.7479988 1.8064946 1.8496210 1.8775804 1.9014072 1.9275136 1.9460732 1.9782100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6114.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3150.028 Mflops Seclr4(Backtransform (CPU)) : 0.010 2231.918 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.05000 0.30000 0.33333 84 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2410923 -3.2402623 -3.2380357 -3.2372087 -3.2160307 -3.2153350 -1.7016555 -1.6913741 -0.7897647 -0.7456801 -0.5145389 -0.5080192 -0.4925937 -0.4906976 -0.4581174 -0.3795837 -0.1802037 -0.1094464 0.3042780 0.3105960 0.3246455 0.3281323 0.3300278 0.3451798 0.3751251 0.3835742 0.3955777 0.4202076 0.4259316 0.4561025 0.4968207 0.5685159 0.5832245 0.5974801 0.6012630 0.6203114 0.7125480 0.7229398 0.7528527 0.7755036 0.8297673 0.8533630 0.8627690 0.8667986 0.8695869 0.8776524 0.8796058 0.8832660 0.8857282 0.8891665 0.8938997 0.9004828 0.9028710 0.9080298 0.9353495 0.9495565 0.9614712 0.9810418 0.9868961 1.0200647 1.0362032 1.0609039 1.0923309 1.1299222 1.1381132 1.1705580 1.2084269 1.2480031 1.2881854 1.3112961 1.3245237 1.3736389 1.4169800 1.4489904 1.5130167 1.5834172 1.5954780 1.6370892 1.6844632 1.7478420 1.8009375 1.8194257 1.8626994 1.8957534 1.9081232 1.9321102 1.9671201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) : 0.4 number of local orbitals, nlo (hamilt) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6114.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3223.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 1128.786 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.05000 0.30000 0.44444 85 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2410926 -3.2402616 -3.2380356 -3.2372084 -3.2160298 -3.2153355 -1.7016539 -1.6913757 -0.7897628 -0.7456885 -0.5146085 -0.5076801 -0.4928130 -0.4906968 -0.4582012 -0.3795579 -0.1800231 -0.1095993 0.3095345 0.3107543 0.3197869 0.3261922 0.3294689 0.3439699 0.3769336 0.3832140 0.3919780 0.4235717 0.4281913 0.4562563 0.4966364 0.5690207 0.5831888 0.5973262 0.6012096 0.6190045 0.7139427 0.7258795 0.7550103 0.7752022 0.8298475 0.8516287 0.8628779 0.8672855 0.8696677 0.8781689 0.8798077 0.8829633 0.8857576 0.8888889 0.8929560 0.9015633 0.9020203 0.9093236 0.9307786 0.9457072 0.9589005 0.9850253 0.9870380 1.0232667 1.0377808 1.0562147 1.1000059 1.1242449 1.1378512 1.1610205 1.1985552 1.2563587 1.2839567 1.3112603 1.3228886 1.3782379 1.4224398 1.4531969 1.5096541 1.5888153 1.6019004 1.6740682 1.7216657 1.7396721 1.7720613 1.7913239 1.8597791 1.8835473 1.8965550 1.9319414 1.9627373 1.9952360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6187.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2262.090 Mflops Seclr4(Backtransform (CPU)) : 0.020 1111.861 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.05000 0.35000 0.00000 86 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2407931 -3.2398796 -3.2384324 -3.2375209 -3.2159507 -3.2154115 -1.6998439 -1.6918732 -0.7899414 -0.7577948 -0.5108166 -0.5096681 -0.4930570 -0.4925350 -0.4467539 -0.3848315 -0.1696719 -0.1121405 0.2929647 0.3087837 0.3317599 0.3329449 0.3383448 0.3590545 0.3776775 0.3819553 0.4078798 0.4081079 0.4118434 0.4562218 0.5079442 0.5607787 0.5743440 0.5870730 0.5981735 0.6184977 0.7126200 0.7137939 0.7416154 0.7665978 0.8314751 0.8542107 0.8633668 0.8701596 0.8715387 0.8757227 0.8803657 0.8832901 0.8844395 0.8870712 0.8935734 0.8975848 0.9037253 0.9116696 0.9539867 0.9555754 0.9603717 0.9673350 0.9867968 0.9969467 1.0429164 1.0674126 1.1089523 1.1295558 1.1479933 1.1983081 1.2285550 1.2815995 1.2934391 1.3150492 1.3326469 1.3745714 1.3882561 1.4235827 1.5064019 1.5583297 1.5726944 1.6147480 1.6490109 1.7649083 1.8089501 1.8499409 1.8899596 1.8934598 1.9593149 1.9926825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6827.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5689.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2038.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 2209.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.05000 0.35000 0.11111 87 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2407922 -3.2398783 -3.2384325 -3.2375208 -3.2159484 -3.2154097 -1.6998432 -1.6918737 -0.7899425 -0.7577991 -0.5108745 -0.5094779 -0.4930878 -0.4925356 -0.4468440 -0.3848782 -0.1695091 -0.1122210 0.2934205 0.3084326 0.3319574 0.3328261 0.3377146 0.3584503 0.3736542 0.3857974 0.4030598 0.4105270 0.4156627 0.4561837 0.5078407 0.5610618 0.5743409 0.5869622 0.5980970 0.6178162 0.7134494 0.7149498 0.7431749 0.7667981 0.8313303 0.8544132 0.8630438 0.8694236 0.8717251 0.8761933 0.8803338 0.8837516 0.8849870 0.8872843 0.8935764 0.8982500 0.9039926 0.9115466 0.9465373 0.9576322 0.9640796 0.9694714 0.9798218 1.0028388 1.0424368 1.0698713 1.1015935 1.1302502 1.1482569 1.1988643 1.2259927 1.2643312 1.3029086 1.3159500 1.3385556 1.3697257 1.3901099 1.4369092 1.5093945 1.5612868 1.5733096 1.6154819 1.6523805 1.7649071 1.8071903 1.8486001 1.8867686 1.8949745 1.9547034 1.9827426 1.9988486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6971.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3574.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 2240.739 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.22222 88 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2407925 -3.2398786 -3.2384332 -3.2375211 -3.2159495 -3.2154103 -1.6998417 -1.6918755 -0.7899476 -0.7578139 -0.5109727 -0.5090418 -0.4931767 -0.4925380 -0.4470735 -0.3849983 -0.1690946 -0.1124286 0.2947789 0.3073847 0.3322627 0.3325290 0.3358993 0.3566757 0.3707800 0.3886036 0.3980636 0.4131685 0.4218576 0.4559415 0.5075646 0.5617778 0.5743277 0.5866617 0.5978780 0.6160454 0.7157460 0.7179086 0.7471117 0.7671372 0.8306337 0.8544127 0.8622766 0.8679160 0.8709507 0.8770028 0.8798222 0.8836549 0.8855887 0.8871901 0.8926153 0.8992824 0.9039843 0.9107224 0.9396563 0.9522562 0.9678854 0.9730829 0.9761173 1.0081993 1.0411273 1.0745601 1.0897607 1.1298356 1.1477931 1.1914790 1.2195459 1.2543544 1.3041296 1.3134136 1.3441536 1.3772162 1.3969968 1.4535761 1.5161469 1.5680548 1.5810565 1.6187724 1.6635324 1.7623468 1.8037107 1.8398636 1.8779823 1.8973244 1.9409676 1.9690493 1.9898615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6909.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3734.896 Mflops Seclr4(Backtransform (CPU)) : 0.010 2253.117 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.33333 89 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2407935 -3.2398778 -3.2384324 -3.2375206 -3.2159496 -3.2154118 -1.6998399 -1.6918773 -0.7899522 -0.7578286 -0.5110416 -0.5085736 -0.4932918 -0.4925397 -0.4473320 -0.3851354 -0.1686181 -0.1126701 0.2969888 0.3056206 0.3313499 0.3322579 0.3344204 0.3549578 0.3705483 0.3891810 0.3938880 0.4158893 0.4277885 0.4553597 0.5072565 0.5626380 0.5743187 0.5863275 0.5976678 0.6140099 0.7184153 0.7217452 0.7516826 0.7673931 0.8297741 0.8539628 0.8629989 0.8666247 0.8696038 0.8782292 0.8798423 0.8837151 0.8859082 0.8872217 0.8913678 0.9007239 0.9038471 0.9107585 0.9352738 0.9451942 0.9625836 0.9777679 0.9824275 1.0102069 1.0411078 1.0687654 1.0919686 1.1274359 1.1472403 1.1759441 1.2089554 1.2605225 1.3028127 1.3091084 1.3439900 1.3917885 1.4049993 1.4642153 1.5174321 1.5726937 1.5991583 1.6320521 1.6854270 1.7562232 1.7976764 1.8125548 1.8707482 1.8966287 1.9269170 1.9623158 1.9734653 1.9907668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8585.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7359.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3122.124 Mflops Seclr4(Backtransform (CPU)) : 0.010 2244.220 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.35000 0.44444 90 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2407929 -3.2398781 -3.2384323 -3.2375202 -3.2159487 -3.2154125 -1.6998386 -1.6918785 -0.7899551 -0.7578375 -0.5110745 -0.5082720 -0.4933760 -0.4925410 -0.4474990 -0.3852254 -0.1683038 -0.1128309 0.2997374 0.3032053 0.3296144 0.3320682 0.3343477 0.3541898 0.3711161 0.3890392 0.3913119 0.4174987 0.4315986 0.4547170 0.5070512 0.5632254 0.5743131 0.5861082 0.5975425 0.6126591 0.7201732 0.7245517 0.7547619 0.7674610 0.8290451 0.8530655 0.8642956 0.8660590 0.8681168 0.8788854 0.8804738 0.8834008 0.8859992 0.8873766 0.8901284 0.9017761 0.9030931 0.9114429 0.9346108 0.9384094 0.9599204 0.9797174 0.9874895 1.0106016 1.0429777 1.0604220 1.0990308 1.1242480 1.1486628 1.1625608 1.2023382 1.2675051 1.3001909 1.3082852 1.3434273 1.4000603 1.4085368 1.4719799 1.5137074 1.5768423 1.6058291 1.6546215 1.7192204 1.7542102 1.7662146 1.7884765 1.8657490 1.8997936 1.9169358 1.9585174 1.9650766 1.9901294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.4 number of local orbitals, nlo (hamilt) 70 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 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5618.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3745.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 2219.528 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.40000 0.00000 91 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2404528 -3.2394764 -3.2388465 -3.2378718 -3.2158636 -3.2154964 -1.6980546 -1.6926175 -0.7890411 -0.7681179 -0.5084963 -0.5073440 -0.4953932 -0.4947385 -0.4354061 -0.3924670 -0.1576632 -0.1173810 0.2899291 0.3020958 0.3357433 0.3374950 0.3413728 0.3547011 0.3878894 0.3892596 0.4039027 0.4087227 0.4128415 0.4531486 0.5191588 0.5549021 0.5667497 0.5758605 0.5967302 0.6116495 0.7146041 0.7165177 0.7413032 0.7576602 0.8337877 0.8491801 0.8652841 0.8717991 0.8726929 0.8775079 0.8804882 0.8834652 0.8848680 0.8864320 0.8924326 0.8985796 0.9039359 0.9113120 0.9457759 0.9473194 0.9625912 0.9629612 0.9854148 0.9942057 1.0590238 1.0698093 1.1121001 1.1151800 1.1563593 1.2054320 1.2364453 1.2796231 1.2928616 1.3250170 1.3665610 1.3761048 1.3854268 1.4160374 1.4958795 1.5816146 1.5840433 1.6226133 1.6568688 1.7555638 1.7802335 1.8642573 1.8949461 1.8973035 1.9089811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6950.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3564.413 Mflops Seclr4(Backtransform (CPU)) : 0.010 2210.621 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.40000 0.11111 92 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2404522 -3.2394762 -3.2388459 -3.2378713 -3.2158613 -3.2154951 -1.6980540 -1.6926178 -0.7890440 -0.7681222 -0.5083746 -0.5073386 -0.4953724 -0.4947397 -0.4355240 -0.3925531 -0.1574816 -0.1174190 0.2896856 0.3014283 0.3358864 0.3374670 0.3407730 0.3558183 0.3841205 0.3924986 0.4008587 0.4104902 0.4152896 0.4528053 0.5190520 0.5551756 0.5667738 0.5757479 0.5966262 0.6110796 0.7157023 0.7174898 0.7424117 0.7581667 0.8337434 0.8495993 0.8649581 0.8707506 0.8732038 0.8779236 0.8804332 0.8836229 0.8850956 0.8867298 0.8923940 0.8990480 0.9042515 0.9115476 0.9398352 0.9511523 0.9617262 0.9675533 0.9801937 0.9968553 1.0572208 1.0729873 1.1051780 1.1165765 1.1561044 1.2010526 1.2374840 1.2693319 1.2988364 1.3239608 1.3697287 1.3761701 1.3837942 1.4340034 1.4986442 1.5821854 1.5846914 1.6221518 1.6588135 1.7564539 1.7767537 1.8579210 1.8890042 1.9030047 1.9102005 1.9943389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5454.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 2193.511 Mflops Seclr4(Backtransform (CPU)) : 0.010 2201.910 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.05000 0.40000 0.22222 93 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2404519 -3.2394757 -3.2388454 -3.2378711 -3.2158610 -3.2154950 -1.6980530 -1.6926190 -0.7890526 -0.7681368 -0.5080676 -0.5073235 -0.4953258 -0.4947441 -0.4358239 -0.3927712 -0.1570189 -0.1175198 0.2892720 0.2994525 0.3360553 0.3373302 0.3400353 0.3584247 0.3800123 0.3946356 0.3971966 0.4115615 0.4213716 0.4517302 0.5187730 0.5558664 0.5668231 0.5754530 0.5963580 0.6096119 0.7185465 0.7199712 0.7453069 0.7593342 0.8334397 0.8505959 0.8635763 0.8690539 0.8726509 0.8782051 0.8810653 0.8835175 0.8852760 0.8867589 0.8913776 0.9000797 0.9043917 0.9116657 0.9340603 0.9501772 0.9628237 0.9732476 0.9762104 0.9979448 1.0527955 1.0795381 1.0925121 1.1186049 1.1539660 1.1882278 1.2324034 1.2693492 1.2984384 1.3211930 1.3679630 1.3806875 1.3994718 1.4577991 1.5082525 1.5791615 1.5932314 1.6213984 1.6671685 1.7567044 1.7680951 1.8394337 1.8824442 1.9042602 1.9132032 1.9781371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5503.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2050.350 Mflops Seclr4(Backtransform (CPU)) : 0.010 2240.739 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.05000 0.40000 0.33333 94 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2404522 -3.2394757 -3.2388458 -3.2378714 -3.2158615 -3.2154961 -1.6980518 -1.6926203 -0.7890636 -0.7681538 -0.5077275 -0.5072891 -0.4952780 -0.4947514 -0.4361654 -0.3930207 -0.1564867 -0.1176412 0.2893488 0.2965405 0.3360242 0.3371777 0.3400154 0.3615093 0.3764178 0.3933144 0.3964474 0.4125323 0.4276864 0.4499776 0.5184557 0.5566653 0.5668761 0.5751246 0.5960776 0.6079384 0.7218768 0.7228827 0.7488736 0.7603560 0.8331547 0.8514393 0.8624402 0.8675542 0.8708940 0.8781731 0.8819141 0.8840162 0.8855080 0.8862947 0.8899606 0.9013017 0.9040422 0.9118723 0.9306354 0.9463400 0.9593962 0.9761628 0.9822328 0.9967987 1.0491384 1.0728713 1.0941798 1.1197591 1.1504976 1.1718419 1.2248167 1.2768436 1.2983019 1.3177114 1.3669354 1.3875415 1.4153142 1.4721767 1.5198434 1.5765356 1.6062003 1.6258456 1.6859174 1.7500867 1.7635146 1.8089425 1.8665249 1.9016082 1.9203367 1.9695495 1.9850334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5519.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2118.732 Mflops Seclr4(Backtransform (CPU)) : 0.010 2270.963 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.05000 0.40000 0.44444 95 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2404522 -3.2394754 -3.2388464 -3.2378716 -3.2158622 -3.2154967 -1.6980509 -1.6926211 -0.7890701 -0.7681641 -0.5075386 -0.5072279 -0.4952495 -0.4947574 -0.4363880 -0.3931845 -0.1561359 -0.1177243 0.2902792 0.2937123 0.3360449 0.3370717 0.3402051 0.3640558 0.3737833 0.3918101 0.3964806 0.4132088 0.4320595 0.4482261 0.5182492 0.5571978 0.5669134 0.5749128 0.5959064 0.6068451 0.7242733 0.7247168 0.7515266 0.7607648 0.8331998 0.8515622 0.8624922 0.8666019 0.8694367 0.8778312 0.8826544 0.8849099 0.8858077 0.8860864 0.8884967 0.9020564 0.9033609 0.9121276 0.9301832 0.9420143 0.9571915 0.9784637 0.9869119 0.9957768 1.0490438 1.0626989 1.1006166 1.1194854 1.1491620 1.1594431 1.2212462 1.2794769 1.3020225 1.3150628 1.3666508 1.3929116 1.4216002 1.4804304 1.5235112 1.5781048 1.6091364 1.6391757 1.7142558 1.7457755 1.7592581 1.7746195 1.8448036 1.9053216 1.9244468 1.9681463 1.9771605 1.9958087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8895.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6671.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3953.565 Mflops Seclr4(Backtransform (CPU)) : 0.010 2245.641 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.00000 96 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2400776 -3.2392655 -3.2390652 -3.2382528 -3.2157722 -3.2155856 -1.6963778 -1.6936216 -0.7866823 -0.7763840 -0.5060450 -0.5041027 -0.4984479 -0.4972678 -0.4239308 -0.4019496 -0.1456334 -0.1248671 0.2887691 0.2954340 0.3390836 0.3401928 0.3440394 0.3508093 0.3949153 0.3959137 0.4016555 0.4097554 0.4184101 0.4449426 0.5306207 0.5491577 0.5618268 0.5660431 0.5973945 0.6052206 0.7172404 0.7191397 0.7419855 0.7501634 0.8365987 0.8444748 0.8671645 0.8704634 0.8753511 0.8786735 0.8809843 0.8824603 0.8856015 0.8865229 0.8946872 0.8994218 0.9037057 0.9085635 0.9380964 0.9394795 0.9642157 0.9649729 0.9853762 0.9902062 1.0754777 1.0762211 1.1014014 1.1064910 1.1652775 1.1887431 1.2726390 1.2849685 1.2880829 1.3336070 1.3646961 1.3685444 1.3956274 1.4033728 1.5208487 1.5875719 1.6007274 1.6244656 1.6638307 1.7042920 1.7898074 1.8560678 1.8781978 1.8936252 1.9252578 1.9996261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7033.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3701.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 2228.097 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.11111 97 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2400779 -3.2392650 -3.2390651 -3.2382517 -3.2157700 -3.2155845 -1.6963774 -1.6936217 -0.7866866 -0.7763889 -0.5059292 -0.5041029 -0.4983919 -0.4972689 -0.4240594 -0.4020602 -0.1454757 -0.1248370 0.2880555 0.2945018 0.3390642 0.3401422 0.3441141 0.3519756 0.3946339 0.3964109 0.4002043 0.4121219 0.4182506 0.4443624 0.5305343 0.5493263 0.5618720 0.5659807 0.5972595 0.6048360 0.7181107 0.7200254 0.7428188 0.7509040 0.8367901 0.8448839 0.8665511 0.8697788 0.8755369 0.8789253 0.8809894 0.8826734 0.8854887 0.8866656 0.8946893 0.8998320 0.9036981 0.9087558 0.9350698 0.9415154 0.9644443 0.9680185 0.9817155 0.9901567 1.0726824 1.0793281 1.1005787 1.1036588 1.1638001 1.1857924 1.2645959 1.2866426 1.2891264 1.3326211 1.3637293 1.3687346 1.3996551 1.4222866 1.5230075 1.5897226 1.5993745 1.6227329 1.6653099 1.7057270 1.7839513 1.8432059 1.8835126 1.8929614 1.9284951 1.9939115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6205.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 2930.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 2254.005 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.05000 0.45000 0.22222 98 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2400781 -3.2392644 -3.2390638 -3.2382517 -3.2157702 -3.2155849 -1.6963769 -1.6936223 -0.7866982 -0.7764036 -0.5056310 -0.5041099 -0.4982508 -0.4972735 -0.4243869 -0.4023418 -0.1450741 -0.1247634 0.2864449 0.2920433 0.3390764 0.3400424 0.3447189 0.3543540 0.3944724 0.3963959 0.3987162 0.4154611 0.4192044 0.4426309 0.5303058 0.5497358 0.5619818 0.5658288 0.5969048 0.6038522 0.7203484 0.7222851 0.7450041 0.7526756 0.8372899 0.8461195 0.8648916 0.8681921 0.8751425 0.8783449 0.8817315 0.8825910 0.8855521 0.8864204 0.8937918 0.9005110 0.9038670 0.9087065 0.9319906 0.9426145 0.9649305 0.9734678 0.9776749 0.9879241 1.0652861 1.0827883 1.0925019 1.1076345 1.1588035 1.1762267 1.2531945 1.2852374 1.2950170 1.3303828 1.3643266 1.3718062 1.4174397 1.4479794 1.5311776 1.5939213 1.5992156 1.6180909 1.6726410 1.7089654 1.7684758 1.8200861 1.8810116 1.8923555 1.9335264 1.9823256 1.9960625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5568.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3617.401 Mflops Seclr4(Backtransform (CPU)) : 0.010 2258.435 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.45000 0.33333 99 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2400776 -3.2392643 -3.2390643 -3.2382520 -3.2157698 -3.2155848 -1.6963763 -1.6936229 -0.7867115 -0.7764207 -0.5052723 -0.5041338 -0.4980871 -0.4972826 -0.4247608 -0.4026635 -0.1446133 -0.1246838 0.2850179 0.2890109 0.3392317 0.3400631 0.3455472 0.3565727 0.3942546 0.3954054 0.3988143 0.4154674 0.4239882 0.4398488 0.5300458 0.5501848 0.5621129 0.5656845 0.5965336 0.6027422 0.7230607 0.7248494 0.7477546 0.7543942 0.8381845 0.8476143 0.8631330 0.8663914 0.8737030 0.8775400 0.8826564 0.8833226 0.8855748 0.8859710 0.8929970 0.9013696 0.9039421 0.9085921 0.9307117 0.9427971 0.9609916 0.9774370 0.9794873 0.9863364 1.0578276 1.0715531 1.0985265 1.1118720 1.1518405 1.1631974 1.2471167 1.2809299 1.3051482 1.3281044 1.3680840 1.3758847 1.4329257 1.4648848 1.5451374 1.5892252 1.6120443 1.6158399 1.6887286 1.7116415 1.7519193 1.7940710 1.8615819 1.8847589 1.9394064 1.9724564 1.9874481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6205.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3349.136 Mflops Seclr4(Backtransform (CPU)) : 0.020 1127.002 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.05000 0.45000 0.44444 100 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2400777 -3.2392641 -3.2390633 -3.2382522 -3.2157710 -3.2155855 -1.6963759 -1.6936233 -0.7867212 -0.7764312 -0.5050172 -0.5041682 -0.4979767 -0.4972925 -0.4250056 -0.4028738 -0.1443100 -0.1246344 0.2845567 0.2866522 0.3394347 0.3401009 0.3460708 0.3578760 0.3935935 0.3953586 0.3989551 0.4150371 0.4287978 0.4365604 0.5298762 0.5504668 0.5622079 0.5656020 0.5963004 0.6020206 0.7249442 0.7264984 0.7497597 0.7552790 0.8391895 0.8484893 0.8622545 0.8651671 0.8727340 0.8769417 0.8830247 0.8840335 0.8856152 0.8857299 0.8923813 0.9018812 0.9037304 0.9088498 0.9309902 0.9425803 0.9574941 0.9776960 0.9813114 0.9884793 1.0544504 1.0618977 1.1040550 1.1140136 1.1473748 1.1537034 1.2451910 1.2785851 1.3122336 1.3262285 1.3710477 1.3791864 1.4393944 1.4722939 1.5547902 1.5884280 1.6083232 1.6315919 1.7068392 1.7123067 1.7487565 1.7672737 1.8383100 1.8737782 1.9459165 1.9670567 1.9907032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1030 allocate HS 8.1 MB allocate Z 7.9 MB allocate spanel 1.0 MB dimensions 1030 128 allocate hpanel 1.0 MB dimensions 1030 128 allocate spanelus 1.0 MB dimensions 1030 128 allocate slen 1.0 MB dimensions 1030 128 allocate x2 1.0 MB dimensions 1030 128 allocate legendre 13.1 MB dimensions 1030 13 128 allocate al,bl (row) 0.3 MB dimensions 1030 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1030 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) : 0.5 number of local orbitals, nlo (hamilt) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7284.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 6070.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3388.301 Mflops Seclr4(Backtransform (CPU)) : 0.020 1140.467 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.05000 0.50000 0.00000 101 MATRIX SIZE 1030 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2396795 -3.2396795 -3.2386547 -3.2386547 -3.2156791 -3.2156791 -1.6948837 -1.6948837 -0.7825397 -0.7825397 -0.5031817 -0.5031817 -0.4997290 -0.4997290 -0.4126297 -0.4126297 -0.1344512 -0.1344512 0.2906370 0.2906370 0.3407445 0.3407445 0.3471689 0.3471689 0.3974816 0.3974816 0.4047229 0.4047229 0.4324142 0.4324142 0.5412597 0.5412597 0.5609826 0.5609826 0.6002782 0.6002782 0.7193594 0.7193594 0.7447548 0.7447548 0.8400040 0.8400040 0.8687728 0.8687728 0.8774963 0.8774963 0.8813905 0.8813905 0.8862732 0.8862732 0.8988548 0.8988548 0.9040342 0.9040342 0.9360925 0.9360925 0.9651215 0.9651215 0.9869562 0.9869562 1.0839476 1.0839476 1.0962684 1.0962684 1.1755371 1.1755371 1.2822276 1.2822276 1.3200265 1.3200265 1.3560692 1.3560692 1.4016569 1.4016569 1.5617708 1.5617708 1.6172529 1.6172529 1.6747336 1.6747336 1.8136409 1.8136409 1.8883359 1.8883359 1.9623367 1.9623367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 3039.919 Mflops Seclr4(Backtransform (CPU)) : 0.010 2219.350 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.05000 0.50000 0.11111 102 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2396782 -3.2396782 -3.2386530 -3.2386530 -3.2156768 -3.2156768 -1.6948834 -1.6948834 -0.7825436 -0.7825436 -0.5031060 -0.5031060 -0.4997150 -0.4997150 -0.4127536 -0.4127536 -0.1343487 -0.1343487 0.2896920 0.2896920 0.3406378 0.3406378 0.3479348 0.3479348 0.3972388 0.3972388 0.4058003 0.4058003 0.4318214 0.4318214 0.5412627 0.5412627 0.5610195 0.5610195 0.6000605 0.6000605 0.7201360 0.7201360 0.7455784 0.7455784 0.8405237 0.8405237 0.8682011 0.8682011 0.8778925 0.8778925 0.8817473 0.8817473 0.8863985 0.8863985 0.8991157 0.8991157 0.9044368 0.9044368 0.9359673 0.9359673 0.9669310 0.9669310 0.9848994 0.9848994 1.0841659 1.0841659 1.0946323 1.0946323 1.1732441 1.1732441 1.2781350 1.2781350 1.3199229 1.3199229 1.3576158 1.3576158 1.4124115 1.4124115 1.5640976 1.5640976 1.6151913 1.6151913 1.6766336 1.6766336 1.8056487 1.8056487 1.8892691 1.8892691 1.9630618 1.9630618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7158.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5368.709 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2169.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 2254.438 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.05000 0.50000 0.22222 103 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2396794 -3.2396794 -3.2386526 -3.2386526 -3.2156775 -3.2156775 -1.6948836 -1.6948836 -0.7825581 -0.7825581 -0.5029192 -0.5029192 -0.4996787 -0.4996787 -0.4130729 -0.4130729 -0.1340902 -0.1340902 0.2873901 0.2873901 0.3405729 0.3405729 0.3495455 0.3495455 0.3968188 0.3968188 0.4084776 0.4084776 0.4301281 0.4301281 0.5412367 0.5412367 0.5610959 0.5610959 0.5994801 0.5994801 0.7220943 0.7220943 0.7475880 0.7475880 0.8416306 0.8416306 0.8664338 0.8664338 0.8773699 0.8773699 0.8818507 0.8818507 0.8858278 0.8858278 0.8987710 0.8987710 0.9044275 0.9044275 0.9355725 0.9355725 0.9699507 0.9699507 0.9811548 0.9811548 1.0766579 1.0766579 1.0981297 1.0981297 1.1658637 1.1658637 1.2711668 1.2711668 1.3215459 1.3215459 1.3615501 1.3615501 1.4332278 1.4332278 1.5723878 1.5723878 1.6096905 1.6096905 1.6823507 1.6823507 1.7865118 1.7865118 1.8862420 1.8862420 1.9617519 1.9617519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5860.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 2557.522 Mflops Seclr4(Backtransform (CPU)) : 0.010 2228.097 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.05000 0.50000 0.33333 104 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2396790 -3.2396790 -3.2386521 -3.2386521 -3.2156770 -3.2156770 -1.6948835 -1.6948835 -0.7825734 -0.7825734 -0.5027104 -0.5027104 -0.4996312 -0.4996312 -0.4134364 -0.4134364 -0.1337957 -0.1337957 0.2849157 0.2849157 0.3407074 0.3407074 0.3510329 0.3510329 0.3965246 0.3965246 0.4118047 0.4118047 0.4277352 0.4277352 0.5412012 0.5412012 0.5612142 0.5612142 0.5988421 0.5988421 0.7244532 0.7244532 0.7498614 0.7498614 0.8432002 0.8432002 0.8646790 0.8646790 0.8763752 0.8763752 0.8828322 0.8828322 0.8856288 0.8856288 0.8983720 0.8983720 0.9048072 0.9048072 0.9359344 0.9359344 0.9687521 0.9687521 0.9821401 0.9821401 1.0657918 1.0657918 1.1046578 1.1046578 1.1558272 1.1558272 1.2670829 1.2670829 1.3242734 1.3242734 1.3666612 1.3666612 1.4491854 1.4491854 1.5868717 1.5868717 1.6044948 1.6044948 1.6913336 1.6913336 1.7662524 1.7662524 1.8700641 1.8700641 1.9581355 1.9581355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 4088.591 Mflops Seclr4(Backtransform (CPU)) : 0.010 2210.621 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.05000 0.50000 0.44444 105 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2396779 -3.2396779 -3.2386520 -3.2386520 -3.2156774 -3.2156774 -1.6948835 -1.6948835 -0.7825838 -0.7825838 -0.5025768 -0.5025768 -0.4995962 -0.4995962 -0.4136747 -0.4136747 -0.1336034 -0.1336034 0.2833708 0.2833708 0.3408615 0.3408615 0.3518714 0.3518714 0.3963936 0.3963936 0.4145085 0.4145085 0.4255771 0.4255771 0.5411724 0.5411724 0.5613011 0.5613011 0.5984323 0.5984323 0.7260326 0.7260326 0.7513006 0.7513006 0.8445844 0.8445844 0.8633982 0.8633982 0.8755541 0.8755541 0.8832545 0.8832545 0.8855598 0.8855598 0.8980750 0.8980750 0.9054424 0.9054424 0.9366457 0.9366457 0.9658488 0.9658488 0.9850736 0.9850736 1.0588436 1.0588436 1.1087249 1.1087249 1.1488462 1.1488462 1.2656913 1.2656913 1.3261005 1.3261005 1.3704329 1.3704329 1.4560337 1.4560337 1.5934436 1.5934436 1.6084860 1.6084860 1.6986680 1.6986680 1.7546426 1.7546426 1.8495884 1.8495884 1.9578291 1.9578291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8765.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6574.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3690.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 2249.579 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.10000 0.00000 106 MATRIX SIZE 1017 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2418201 -3.2411959 -3.2370573 -3.2364364 -3.2162351 -3.2151410 -1.7067354 -1.6908489 -0.7863167 -0.6994997 -0.5265755 -0.4952296 -0.4942036 -0.4896245 -0.4888298 -0.3821556 -0.2049784 -0.1065387 0.2783559 0.3048410 0.3167809 0.3183852 0.3192564 0.3802972 0.3810522 0.3818120 0.4084258 0.4241075 0.4267417 0.4469796 0.4696706 0.5794127 0.6106146 0.6226599 0.6287915 0.6297599 0.6875216 0.7452192 0.7653643 0.7981904 0.8130015 0.8584533 0.8590603 0.8673726 0.8736524 0.8768014 0.8814803 0.8821490 0.8866116 0.8948252 0.8948288 0.8990444 0.9079120 0.9079480 0.9247415 0.9322966 0.9675673 0.9780521 1.0062706 1.0217413 1.0440526 1.0698704 1.0824995 1.0875266 1.1374248 1.1548855 1.1621249 1.2631018 1.2803179 1.3039804 1.3044236 1.3867664 1.4154367 1.4631281 1.4879609 1.5035608 1.5391574 1.5691373 1.6860578 1.7117462 1.7401431 1.7625051 1.8144131 1.8940446 1.9008345 1.9517346 1.9998086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 3010.519 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.870 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.10000 0.10000 0.11111 107 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418204 -3.2411961 -3.2370569 -3.2364364 -3.2162330 -3.2151428 -1.7067342 -1.6908502 -0.7863036 -0.6995016 -0.5266719 -0.4952287 -0.4941303 -0.4898161 -0.4888319 -0.3817040 -0.2054136 -0.1063115 0.2759287 0.3047001 0.3168184 0.3181831 0.3216444 0.3758002 0.3808539 0.3882068 0.4077335 0.4182384 0.4323369 0.4472473 0.4696714 0.5799370 0.6105865 0.6227972 0.6295113 0.6297243 0.6875442 0.7423096 0.7621195 0.7994318 0.8157474 0.8559957 0.8590994 0.8682665 0.8756970 0.8773579 0.8816820 0.8825073 0.8864623 0.8945919 0.8949893 0.8988771 0.9072646 0.9076126 0.9236049 0.9347248 0.9651264 0.9783504 1.0027568 1.0296856 1.0406832 1.0699318 1.0836030 1.0839221 1.1396565 1.1587856 1.1599771 1.2497128 1.2873686 1.2999126 1.3009044 1.3889238 1.4196454 1.4662595 1.4718470 1.5137339 1.5438315 1.5894060 1.6860498 1.7115779 1.7409340 1.7584643 1.8102442 1.8950465 1.8979955 1.9441515 1.9887274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8791.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3606.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 2254.005 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.10000 0.22222 108 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418197 -3.2411955 -3.2370567 -3.2364358 -3.2162315 -3.2151454 -1.7067313 -1.6908536 -0.7862727 -0.6994978 -0.5269160 -0.4952255 -0.4939118 -0.4903275 -0.4888354 -0.3805600 -0.2065150 -0.1057412 0.2706301 0.3043526 0.3168974 0.3178764 0.3268595 0.3712215 0.3824239 0.3954616 0.4058450 0.4119142 0.4379823 0.4479239 0.4696982 0.5813032 0.6105133 0.6231379 0.6296473 0.6314078 0.6875997 0.7358472 0.7549164 0.8010336 0.8220130 0.8510200 0.8597362 0.8711773 0.8784655 0.8785297 0.8821811 0.8847323 0.8857565 0.8952801 0.8954925 0.8989503 0.9059564 0.9070663 0.9214861 0.9395602 0.9593082 0.9800556 1.0018066 1.0327812 1.0429299 1.0679927 1.0758545 1.0866407 1.1430868 1.1540067 1.1720420 1.2305337 1.2873488 1.2891523 1.2931394 1.3931366 1.4256401 1.4660015 1.4741220 1.5192631 1.5576109 1.6379642 1.6879533 1.7097575 1.7402316 1.7494656 1.7925457 1.8929606 1.8973591 1.9341813 1.9566598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7158.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5651.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.800 1789.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 2306.867 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.10000 0.10000 0.33333 109 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418196 -3.2411957 -3.2370582 -3.2364366 -3.2162307 -3.2151466 -1.7067277 -1.6908576 -0.7862355 -0.6994983 -0.5271965 -0.4952227 -0.4935697 -0.4909945 -0.4888400 -0.3792584 -0.2077684 -0.1051016 0.2655463 0.3039865 0.3169545 0.3175515 0.3323331 0.3674137 0.3845911 0.4016530 0.4033316 0.4072537 0.4419885 0.4486726 0.4697272 0.5829077 0.6104023 0.6235595 0.6295740 0.6337423 0.6876645 0.7293881 0.7478667 0.8008836 0.8285298 0.8456460 0.8603631 0.8758210 0.8792795 0.8801540 0.8825484 0.8855104 0.8863851 0.8965813 0.8970890 0.8984265 0.9031252 0.9059735 0.9186280 0.9438791 0.9535546 0.9817399 1.0060726 1.0249227 1.0541008 1.0600087 1.0731923 1.0889656 1.1452431 1.1459686 1.1930745 1.2145928 1.2679438 1.2847992 1.2849356 1.3947856 1.4266823 1.4767287 1.4825544 1.5218632 1.5861728 1.6937975 1.6939095 1.7031743 1.7330295 1.7385413 1.7638691 1.8769924 1.9004281 1.9294806 1.9343280 1.9957467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5965.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5965.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 1934.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 2306.867 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.10000 0.10000 0.44444 110 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418202 -3.2411949 -3.2370581 -3.2364362 -3.2162309 -3.2151478 -1.7067254 -1.6908602 -0.7862111 -0.6994961 -0.5273799 -0.4952211 -0.4932152 -0.4915551 -0.4888428 -0.3784079 -0.2085872 -0.1046883 0.2625834 0.3037612 0.3169749 0.3173452 0.3359969 0.3648677 0.3863961 0.4013180 0.4037635 0.4063193 0.4440355 0.4491598 0.4697553 0.5839918 0.6103181 0.6238618 0.6295395 0.6353757 0.6877052 0.7255302 0.7436902 0.7999562 0.8345133 0.8403133 0.8609203 0.8794267 0.8801550 0.8813007 0.8827541 0.8866130 0.8883904 0.8949970 0.8984541 0.8996026 0.9007146 0.9047401 0.9162570 0.9467537 0.9498807 0.9833632 1.0114795 1.0200167 1.0520450 1.0621906 1.0720563 1.0902800 1.1398637 1.1463214 1.2055513 1.2177575 1.2443120 1.2798154 1.2810108 1.3940544 1.4280447 1.4843190 1.4878730 1.5240354 1.6301262 1.6780929 1.7051040 1.7123858 1.7196783 1.7359240 1.7767901 1.8317785 1.9039594 1.9258722 1.9430745 1.9767926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7095.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5601.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2288.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 2241.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.15000 0.00000 111 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418215 -3.2409045 -3.2373591 -3.2364466 -3.2161992 -3.2151747 -1.7057363 -1.6908220 -0.7873281 -0.7102263 -0.5278779 -0.4987129 -0.4902220 -0.4897965 -0.4828295 -0.3779766 -0.2012248 -0.1063405 0.2847747 0.3090683 0.3169752 0.3173752 0.3199022 0.3801965 0.3814245 0.3846414 0.3993110 0.4220966 0.4232360 0.4483080 0.4739192 0.5794846 0.6059849 0.6127080 0.6233533 0.6288733 0.6911226 0.7457974 0.7505794 0.7882333 0.8206534 0.8546256 0.8632680 0.8702953 0.8743434 0.8746850 0.8807302 0.8807321 0.8853841 0.8951334 0.8960933 0.8977287 0.9057865 0.9087131 0.9275180 0.9394968 0.9756366 0.9850413 1.0160343 1.0194657 1.0481776 1.0634300 1.0640263 1.0903314 1.1413005 1.1631098 1.1785406 1.2705405 1.2783995 1.3014411 1.3095794 1.3698381 1.4195997 1.4575862 1.4895759 1.5001768 1.5513392 1.5844351 1.6869802 1.7205034 1.7396390 1.7876734 1.8374708 1.8880714 1.8975585 1.9562544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8791.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7033.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 4262.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 2228.097 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.10000 0.15000 0.11111 112 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418217 -3.2409042 -3.2373581 -3.2364454 -3.2161969 -3.2151764 -1.7057353 -1.6908232 -0.7873177 -0.7102257 -0.5279895 -0.4985801 -0.4902382 -0.4899382 -0.4828369 -0.3776595 -0.2015187 -0.1062080 0.2828404 0.3089482 0.3168611 0.3194570 0.3201314 0.3743356 0.3804419 0.3917366 0.3993001 0.4164802 0.4289230 0.4483978 0.4739267 0.5798391 0.6059566 0.6129484 0.6233179 0.6294004 0.6911704 0.7426892 0.7498101 0.7895114 0.8227751 0.8543932 0.8612525 0.8700852 0.8752747 0.8764348 0.8810251 0.8818006 0.8851116 0.8950803 0.8963089 0.8976903 0.9057368 0.9081620 0.9265461 0.9412165 0.9732940 0.9860168 1.0061683 1.0320503 1.0480579 1.0592081 1.0656405 1.0891454 1.1421192 1.1657589 1.1764435 1.2530035 1.2912130 1.2987735 1.3080822 1.3713852 1.4198874 1.4546675 1.4773695 1.5181616 1.5621140 1.5944255 1.6863139 1.7222979 1.7398423 1.7845777 1.8347922 1.8886230 1.8927128 1.9477499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6613.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3526.966 Mflops Seclr4(Backtransform (CPU)) : 0.010 2258.435 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.15000 0.22222 113 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418211 -3.2409039 -3.2373583 -3.2364457 -3.2161958 -3.2151786 -1.7057327 -1.6908264 -0.7872944 -0.7102246 -0.5282696 -0.4982259 -0.4904399 -0.4901577 -0.4828542 -0.3768571 -0.2022636 -0.1058746 0.2785654 0.3085492 0.3176148 0.3198695 0.3243611 0.3667201 0.3798570 0.3992939 0.4002816 0.4112388 0.4342299 0.4486267 0.4739439 0.5807552 0.6058739 0.6135608 0.6232325 0.6306841 0.6912961 0.7375011 0.7460315 0.7918145 0.8278812 0.8540150 0.8569268 0.8713220 0.8764139 0.8784805 0.8815004 0.8835214 0.8848930 0.8958701 0.8969137 0.8978741 0.9046943 0.9065772 0.9236862 0.9453007 0.9681225 0.9870273 1.0013620 1.0382852 1.0521114 1.0569221 1.0621194 1.0888856 1.1422078 1.1615453 1.1833530 1.2344539 1.2861324 1.2958124 1.3084172 1.3741466 1.4194397 1.4546273 1.4788866 1.5276199 1.5845257 1.6314937 1.6868143 1.7224439 1.7410002 1.7769950 1.8183548 1.8806810 1.8941006 1.9345279 1.9754023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1023 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1023 128 allocate hpanel 1.0 MB dimensions 1023 128 allocate spanelus 1.0 MB dimensions 1023 128 allocate slen 1.0 MB dimensions 1023 128 allocate x2 1.0 MB dimensions 1023 128 allocate legendre 13.0 MB dimensions 1023 13 128 allocate al,bl (row) 0.3 MB dimensions 1023 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1023 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7137.328 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6297.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2162.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 2302.364 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.15000 0.33333 114 MATRIX SIZE 1023 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418215 -3.2409043 -3.2373592 -3.2364465 -3.2161949 -3.2151800 -1.7057293 -1.6908301 -0.7872656 -0.7102252 -0.5285864 -0.4977810 -0.4909259 -0.4901947 -0.4828727 -0.3759433 -0.2031123 -0.1054991 0.2744054 0.3081131 0.3184758 0.3199026 0.3298953 0.3596231 0.3790576 0.4000307 0.4071007 0.4072708 0.4379178 0.4489052 0.4739708 0.5818303 0.6057644 0.6143205 0.6231759 0.6320963 0.6914481 0.7339273 0.7407929 0.7928376 0.8339738 0.8508018 0.8555783 0.8739077 0.8775562 0.8801237 0.8817877 0.8833297 0.8860035 0.8962043 0.8981340 0.8991557 0.9010800 0.9056925 0.9193618 0.9497970 0.9630004 0.9872221 1.0026040 1.0326746 1.0545465 1.0587008 1.0636351 1.0915056 1.1383864 1.1511049 1.2008413 1.2214606 1.2700877 1.2897919 1.3078227 1.3756594 1.4182968 1.4659052 1.4836716 1.5321186 1.6145359 1.6803196 1.6953489 1.7191338 1.7368396 1.7654855 1.7867413 1.8679842 1.8995322 1.9269046 1.9403040 1.9939759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5321.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3300.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 2293.370 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.10000 0.15000 0.44444 115 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418201 -3.2409035 -3.2373594 -3.2364469 -3.2161948 -3.2151799 -1.7057271 -1.6908325 -0.7872469 -0.7102222 -0.5287915 -0.4974565 -0.4912921 -0.4902036 -0.4828826 -0.3753458 -0.2036672 -0.1052555 0.2719567 0.3078576 0.3189944 0.3199181 0.3345395 0.3542820 0.3784690 0.4012844 0.4043611 0.4111887 0.4397219 0.4491083 0.4739980 0.5825570 0.6056867 0.6148554 0.6231586 0.6329705 0.6915582 0.7331993 0.7364768 0.7925822 0.8400407 0.8456775 0.8563815 0.8766764 0.8786467 0.8811940 0.8822599 0.8841679 0.8860449 0.8940669 0.8978942 0.8999573 0.9008825 0.9057862 0.9154771 0.9528612 0.9597273 0.9879467 1.0054847 1.0278402 1.0505925 1.0602593 1.0704529 1.0948299 1.1303984 1.1467511 1.2093029 1.2270528 1.2501028 1.2852929 1.3063777 1.3758638 1.4184027 1.4773964 1.4838359 1.5352680 1.6568023 1.6902483 1.7061381 1.7211355 1.7355892 1.7437517 1.7852036 1.8328024 1.9050537 1.9172650 1.9404965 1.9727345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5878.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 3066.927 Mflops Seclr4(Backtransform (CPU)) : 0.010 2232.476 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.10000 0.20000 0.00000 116 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417573 -3.2405699 -3.2377059 -3.2365237 -3.2161480 -3.2152204 -1.7044195 -1.6908418 -0.7885624 -0.7228777 -0.5271927 -0.5035508 -0.4913633 -0.4893202 -0.4711234 -0.3749111 -0.1955788 -0.1063137 0.2913921 0.3129146 0.3171293 0.3194987 0.3225674 0.3757165 0.3799259 0.3809376 0.3972052 0.4198125 0.4230215 0.4491644 0.4802747 0.5771245 0.5996679 0.6044388 0.6162863 0.6281605 0.6948344 0.7347148 0.7442617 0.7799751 0.8272262 0.8531650 0.8658886 0.8724306 0.8728298 0.8743095 0.8780413 0.8810488 0.8841562 0.8957851 0.8964875 0.8976925 0.9026153 0.9094921 0.9331231 0.9461395 0.9786961 0.9930996 1.0162739 1.0174309 1.0406926 1.0504511 1.0768909 1.1003976 1.1454916 1.1663578 1.2036834 1.2747930 1.2786472 1.2944820 1.3148448 1.3582660 1.4223797 1.4432304 1.4983666 1.5000638 1.5677825 1.6049949 1.6881315 1.6942426 1.7700203 1.8278633 1.8577263 1.8854600 1.9025558 1.9643488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5290.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 1906.468 Mflops Seclr4(Backtransform (CPU)) : 0.010 2232.476 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 1.0 K= 0.10000 0.20000 0.11111 117 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417573 -3.2405699 -3.2377053 -3.2365235 -3.2161484 -3.2152217 -1.7044186 -1.6908429 -0.7885569 -0.7228770 -0.5273047 -0.5033881 -0.4913631 -0.4894591 -0.4711184 -0.3747257 -0.1957182 -0.1062800 0.2906120 0.3133900 0.3157524 0.3208801 0.3234571 0.3681432 0.3789452 0.3870849 0.3992087 0.4158752 0.4269442 0.4494120 0.4802357 0.5773399 0.5996402 0.6047175 0.6162181 0.6283651 0.6949897 0.7326722 0.7450063 0.7807683 0.8286764 0.8525584 0.8645179 0.8711406 0.8731456 0.8762033 0.8793172 0.8814888 0.8843226 0.8952386 0.8969525 0.8976627 0.9024993 0.9085994 0.9314981 0.9476391 0.9766901 0.9957588 1.0040937 1.0276771 1.0415938 1.0507612 1.0770410 1.0987816 1.1441591 1.1693230 1.2002242 1.2535586 1.2894359 1.3005008 1.3161317 1.3582328 1.4193657 1.4425637 1.4835854 1.5261535 1.5765487 1.6095409 1.6819735 1.7043646 1.7696356 1.8236946 1.8569056 1.8865552 1.8939937 1.9567394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5471.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 1952.130 Mflops Seclr4(Backtransform (CPU)) : 0.010 2231.918 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.10000 0.20000 0.22222 118 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417570 -3.2405699 -3.2377048 -3.2365223 -3.2161470 -3.2152234 -1.7044161 -1.6908457 -0.7885415 -0.7228777 -0.5275847 -0.5029672 -0.4913604 -0.4898234 -0.4711045 -0.3742573 -0.1960718 -0.1061948 0.2885796 0.3140898 0.3153260 0.3219935 0.3259968 0.3586664 0.3763916 0.3919883 0.4051611 0.4113343 0.4311976 0.4500594 0.4801547 0.5779283 0.5995658 0.6054453 0.6160747 0.6287827 0.6953990 0.7296419 0.7449205 0.7826851 0.8322600 0.8513014 0.8610256 0.8713417 0.8745263 0.8777693 0.8813479 0.8820808 0.8847601 0.8951702 0.8982239 0.8984821 0.9018322 0.9066606 0.9272331 0.9512492 0.9731552 0.9929495 1.0022066 1.0281017 1.0448132 1.0557978 1.0774450 1.0963512 1.1403631 1.1692852 1.1983651 1.2347752 1.2841884 1.3025104 1.3265165 1.3573621 1.4159109 1.4455810 1.4812742 1.5428505 1.6075073 1.6268743 1.6793125 1.7176735 1.7683301 1.8120172 1.8447242 1.8745166 1.8936246 1.9410190 1.9880626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5552.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 2197.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 2279.913 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.20000 0.33333 119 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417571 -3.2405701 -3.2377051 -3.2365234 -3.2161467 -3.2152245 -1.7044131 -1.6908491 -0.7885226 -0.7228814 -0.5278977 -0.5024720 -0.4913513 -0.4902688 -0.4710895 -0.3737246 -0.1964755 -0.1060984 0.2862422 0.3134602 0.3179183 0.3226798 0.3288901 0.3501353 0.3733142 0.3954433 0.4064535 0.4127136 0.4338846 0.4508072 0.4800634 0.5786265 0.5994684 0.6063135 0.6159550 0.6290285 0.6958956 0.7282242 0.7433368 0.7843206 0.8367552 0.8497692 0.8571911 0.8724042 0.8757618 0.8791388 0.8812334 0.8823890 0.8852343 0.8944693 0.8981412 0.8995752 0.9024415 0.9042592 0.9215773 0.9545800 0.9702211 0.9865846 1.0079710 1.0234578 1.0456976 1.0652732 1.0768633 1.0979885 1.1328561 1.1582305 1.2049613 1.2269760 1.2727155 1.2985371 1.3330529 1.3565845 1.4154969 1.4553317 1.4820238 1.5502005 1.6392294 1.6646237 1.6870154 1.7288379 1.7616941 1.7955291 1.8099727 1.8652213 1.9015225 1.9241668 1.9502861 1.9902979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8843.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6242.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 4042.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 2288.880 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.20000 0.44444 120 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417574 -3.2405705 -3.2377046 -3.2365241 -3.2161462 -3.2152258 -1.7044111 -1.6908513 -0.7885100 -0.7228829 -0.5280982 -0.5021362 -0.4913333 -0.4905867 -0.4710794 -0.3733770 -0.1967398 -0.1060354 0.2847331 0.3131596 0.3203243 0.3230732 0.3313078 0.3440742 0.3712255 0.3989216 0.4026482 0.4169653 0.4349439 0.4513047 0.4800132 0.5791001 0.5994066 0.6069149 0.6159065 0.6290380 0.6962276 0.7282373 0.7418185 0.7848678 0.8409814 0.8481244 0.8548618 0.8734353 0.8767567 0.8805128 0.8810096 0.8829019 0.8848570 0.8924092 0.8962929 0.9009963 0.9023422 0.9070051 0.9162845 0.9559489 0.9688075 0.9842589 1.0126375 1.0193251 1.0466350 1.0714576 1.0753859 1.1058182 1.1203046 1.1504402 1.2040585 1.2387212 1.2569565 1.2953138 1.3343104 1.3567390 1.4156692 1.4663341 1.4797056 1.5548112 1.6632245 1.6900168 1.7223613 1.7336503 1.7392530 1.7735675 1.7897984 1.8503074 1.9074425 1.9095882 1.9406924 1.9703404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8585.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7359.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3924.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 2193.215 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.10000 0.25000 0.00000 121 MATRIX SIZE 1010 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2416290 -3.2402008 -3.2380876 -3.2366654 -3.2160874 -3.2152777 -1.7028602 -1.6909576 -0.7898069 -0.7361129 -0.5250213 -0.5073854 -0.4926882 -0.4894677 -0.4596146 -0.3741089 -0.1879038 -0.1067944 0.2945857 0.3124269 0.3227130 0.3233502 0.3285997 0.3667651 0.3717401 0.3800469 0.4021997 0.4176948 0.4230872 0.4510261 0.4882200 0.5715692 0.5920704 0.5989901 0.6088453 0.6258569 0.6977179 0.7214640 0.7422215 0.7717951 0.8312099 0.8559194 0.8688499 0.8700843 0.8706178 0.8747412 0.8778622 0.8825474 0.8836365 0.8947052 0.8964196 0.8985527 0.9009547 0.9103700 0.9388742 0.9509387 0.9752760 0.9984444 1.0066368 1.0155945 1.0293812 1.0569875 1.0914486 1.1123722 1.1570225 1.1628438 1.2376640 1.2692649 1.2823757 1.2865147 1.3204470 1.3541342 1.4222173 1.4301008 1.4997870 1.5135867 1.5876303 1.6220832 1.6577893 1.7075850 1.7950903 1.8714080 1.8819372 1.8890416 1.9050520 1.9691321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6971.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3669.047 Mflops Seclr4(Backtransform (CPU)) : 0.010 2214.984 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.25000 0.11111 122 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416294 -3.2402010 -3.2380880 -3.2366657 -3.2160883 -3.2152779 -1.7028593 -1.6909587 -0.7898042 -0.7361141 -0.5251251 -0.5072085 -0.4926871 -0.4895676 -0.4596262 -0.3740326 -0.1879050 -0.1068394 0.2953511 0.3117567 0.3217238 0.3241282 0.3296748 0.3585038 0.3772209 0.3799922 0.4043279 0.4146532 0.4257052 0.4514890 0.4881420 0.5717869 0.5920344 0.5992021 0.6087389 0.6257044 0.6980665 0.7210103 0.7432692 0.7722848 0.8317036 0.8551973 0.8672398 0.8698007 0.8710698 0.8751812 0.8786104 0.8827064 0.8838582 0.8944209 0.8966312 0.8986875 0.9005825 0.9093240 0.9361999 0.9525128 0.9749421 0.9966638 1.0044615 1.0153417 1.0355781 1.0571582 1.0884526 1.1137790 1.1488538 1.1708976 1.2284375 1.2545025 1.2800567 1.3065047 1.3221984 1.3526771 1.4184088 1.4331508 1.4923908 1.5331628 1.5916564 1.6241073 1.6604372 1.7122164 1.7940308 1.8644398 1.8821557 1.8906020 1.8968118 1.9619383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8636.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7403.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 4064.446 Mflops Seclr4(Backtransform (CPU)) : 0.010 2227.513 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.10000 0.25000 0.22222 123 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416293 -3.2402012 -3.2380879 -3.2366656 -3.2160873 -3.2152788 -1.7028570 -1.6909611 -0.7897961 -0.7361190 -0.5253809 -0.5067596 -0.4926830 -0.4898286 -0.4596540 -0.3738380 -0.1879074 -0.1069533 0.2973286 0.3105292 0.3206975 0.3252065 0.3315262 0.3482061 0.3753087 0.3851187 0.4085634 0.4113592 0.4288346 0.4526285 0.4879427 0.5723689 0.5919585 0.5997600 0.6085001 0.6251854 0.6990019 0.7206270 0.7452419 0.7737164 0.8328994 0.8538002 0.8641802 0.8701848 0.8722321 0.8765197 0.8794440 0.8829628 0.8847329 0.8937928 0.8977877 0.8992944 0.9002033 0.9074324 0.9306451 0.9550449 0.9741890 0.9897471 1.0057322 1.0166490 1.0437783 1.0586057 1.0862419 1.1136425 1.1401581 1.1749849 1.2124834 1.2389543 1.2826718 1.3112233 1.3333170 1.3531344 1.4177370 1.4372507 1.4877375 1.5571003 1.6133464 1.6299628 1.6696106 1.7243322 1.7907581 1.8441865 1.8703261 1.8824016 1.8995592 1.9437183 1.9823159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8765.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6574.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3895.822 Mflops Seclr4(Backtransform (CPU)) : 0.020 1137.718 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.25000 0.33333 124 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416301 -3.2402018 -3.2380877 -3.2366662 -3.2160867 -3.2152809 -1.7028544 -1.6909640 -0.7897872 -0.7361259 -0.5256619 -0.5062458 -0.4926751 -0.4901449 -0.4596849 -0.3736174 -0.1879104 -0.1070837 0.2992501 0.3109394 0.3199618 0.3262429 0.3311159 0.3409113 0.3716992 0.3898987 0.4046988 0.4172341 0.4303123 0.4538701 0.4877171 0.5730589 0.5918803 0.6004186 0.6082679 0.6243580 0.7001036 0.7212182 0.7466581 0.7755689 0.8337960 0.8525063 0.8610339 0.8700276 0.8733577 0.8783905 0.8796538 0.8826362 0.8848323 0.8926663 0.8963925 0.8999057 0.9022970 0.9060473 0.9245220 0.9552572 0.9741216 0.9842468 1.0070305 1.0203370 1.0447165 1.0646252 1.0896021 1.1097272 1.1328802 1.1655053 1.2016763 1.2390532 1.2779128 1.3093294 1.3375360 1.3585691 1.4209301 1.4450256 1.4843968 1.5677200 1.6374906 1.6585504 1.6877418 1.7387646 1.7819579 1.8117444 1.8394272 1.8831068 1.9089975 1.9183466 1.9524301 1.9857986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6151.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3319.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 2266.495 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.10000 0.25000 0.44444 125 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416299 -3.2402020 -3.2380871 -3.2366655 -3.2160859 -3.2152816 -1.7028526 -1.6909659 -0.7897806 -0.7361294 -0.5258396 -0.5059069 -0.4926664 -0.4903641 -0.4597037 -0.3734734 -0.1879121 -0.1071689 0.2998497 0.3145998 0.3186419 0.3263459 0.3269623 0.3397304 0.3691324 0.3939954 0.4004416 0.4223360 0.4299888 0.4546593 0.4875725 0.5735385 0.5918408 0.6008743 0.6081380 0.6236796 0.7008267 0.7221421 0.7473006 0.7768027 0.8343804 0.8524010 0.8590893 0.8699191 0.8742733 0.8795057 0.8801511 0.8831335 0.8841168 0.8911308 0.8950753 0.9010482 0.9023013 0.9091640 0.9190866 0.9537713 0.9743995 0.9826693 1.0072597 1.0244152 1.0432062 1.0703059 1.0953673 1.1055713 1.1257893 1.1556429 1.1954703 1.2505304 1.2674033 1.3077095 1.3383657 1.3612527 1.4231165 1.4544750 1.4801852 1.5725519 1.6434162 1.7076587 1.7175503 1.7444954 1.7604463 1.7741751 1.8218649 1.8821865 1.8950384 1.9179246 1.9389173 1.9747755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 998 allocate HS 7.6 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 998 128 allocate hpanel 1.0 MB dimensions 998 128 allocate spanelus 1.0 MB dimensions 998 128 allocate slen 1.0 MB dimensions 998 128 allocate x2 1.0 MB dimensions 998 128 allocate legendre 12.7 MB dimensions 998 13 128 allocate al,bl (row) 0.3 MB dimensions 998 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 998 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8283.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3487.761 Mflops Seclr4(Backtransform (CPU)) : 0.020 1070.704 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.30000 0.00000 126 MATRIX SIZE 998 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414385 -3.2398064 -3.2384960 -3.2368670 -3.2160168 -3.2153433 -1.7011457 -1.6912222 -0.7907596 -0.7488873 -0.5218414 -0.5096110 -0.4943491 -0.4904138 -0.4485089 -0.3760823 -0.1783222 -0.1082597 0.2929070 0.3098408 0.3272598 0.3294743 0.3389953 0.3577559 0.3660232 0.3815774 0.4075094 0.4162640 0.4212849 0.4535037 0.4972588 0.5640959 0.5838137 0.5950363 0.6012411 0.6214447 0.6995845 0.7124110 0.7411796 0.7638626 0.8337012 0.8610280 0.8659234 0.8690761 0.8710826 0.8734691 0.8808902 0.8830241 0.8839097 0.8923272 0.8973259 0.8978574 0.9016981 0.9109678 0.9433777 0.9529548 0.9694796 0.9884699 0.9995588 1.0138291 1.0361561 1.0607344 1.1049829 1.1224306 1.1553256 1.1771654 1.2520042 1.2751694 1.2828000 1.2917392 1.3261219 1.3567663 1.4180290 1.4206802 1.5030469 1.5326537 1.6042019 1.6073514 1.6616204 1.7248502 1.8122896 1.8837854 1.8879353 1.9132805 1.9194879 1.9581605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6868.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3815.930 Mflops Seclr4(Backtransform (CPU)) : 0.010 2218.717 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.30000 0.11111 127 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2414404 -3.2398073 -3.2384962 -3.2368686 -3.2160169 -3.2153444 -1.7011449 -1.6912231 -0.7907593 -0.7488924 -0.5219318 -0.5094334 -0.4943505 -0.4904683 -0.4485493 -0.3760828 -0.1782217 -0.1083452 0.2936847 0.3095156 0.3276927 0.3292571 0.3388341 0.3514572 0.3712692 0.3809244 0.4090264 0.4128847 0.4240542 0.4539452 0.4971474 0.5643787 0.5837832 0.5951344 0.6011144 0.6210278 0.7001503 0.7128105 0.7421776 0.7643561 0.8334888 0.8599952 0.8657269 0.8686718 0.8706922 0.8741426 0.8799758 0.8835266 0.8838204 0.8921498 0.8969176 0.8979533 0.9013509 0.9101235 0.9391948 0.9548984 0.9705565 0.9894594 0.9945408 1.0175169 1.0381921 1.0617748 1.0984057 1.1268353 1.1491540 1.1815703 1.2370093 1.2619990 1.2849039 1.3129250 1.3258067 1.3557339 1.4155144 1.4272343 1.5031251 1.5420788 1.6064269 1.6090405 1.6654608 1.7278922 1.8098282 1.8761774 1.8918899 1.9046489 1.9226562 1.9486538 1.9972219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6991.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3995.322 Mflops Seclr4(Backtransform (CPU)) : 0.010 2245.157 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.30000 0.22222 128 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2414411 -3.2398073 -3.2384970 -3.2368689 -3.2160173 -3.2153454 -1.7011431 -1.6912251 -0.7907589 -0.7489023 -0.5221497 -0.5089880 -0.4943528 -0.4906113 -0.4486488 -0.3760819 -0.1779649 -0.1085629 0.2959967 0.3087369 0.3280029 0.3293672 0.3360287 0.3453474 0.3758667 0.3804426 0.4074848 0.4134622 0.4272370 0.4550136 0.4968770 0.5651130 0.5837254 0.5953906 0.6008270 0.6198836 0.7016497 0.7140880 0.7446142 0.7657424 0.8330259 0.8581674 0.8649341 0.8685259 0.8701137 0.8756617 0.8793425 0.8833743 0.8847743 0.8916661 0.8963419 0.8983485 0.9013525 0.9089562 0.9326801 0.9550472 0.9741819 0.9864674 0.9929374 1.0220311 1.0430638 1.0633732 1.0907478 1.1317080 1.1385822 1.1827711 1.2134067 1.2497021 1.2937477 1.3212788 1.3252816 1.3654292 1.4197284 1.4325853 1.5003833 1.5647995 1.6115223 1.6206421 1.6775187 1.7362773 1.8030277 1.8556177 1.8850785 1.8995427 1.9274005 1.9294370 1.9753807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6971.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3768.210 Mflops Seclr4(Backtransform (CPU)) : 0.010 2266.495 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.30000 0.33333 129 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2414411 -3.2398071 -3.2384970 -3.2368691 -3.2160165 -3.2153460 -1.7011409 -1.6912276 -0.7907580 -0.7489109 -0.5223832 -0.5084856 -0.4943538 -0.4907861 -0.4487596 -0.3760817 -0.1776701 -0.1088133 0.2996672 0.3079003 0.3253905 0.3301376 0.3308395 0.3448739 0.3744204 0.3840564 0.4023743 0.4189267 0.4287447 0.4561523 0.4965764 0.5659827 0.5836683 0.5957257 0.6005244 0.6184466 0.7033833 0.7159563 0.7472510 0.7675843 0.8319827 0.8564505 0.8640381 0.8677650 0.8702880 0.8777555 0.8795930 0.8834020 0.8850260 0.8909014 0.8948222 0.8993056 0.9017459 0.9090889 0.9273231 0.9515329 0.9779736 0.9826535 0.9957547 1.0264852 1.0463921 1.0630099 1.0915021 1.1262952 1.1356357 1.1715870 1.1967510 1.2509696 1.2945483 1.3212466 1.3229585 1.3795567 1.4268707 1.4400537 1.4937895 1.5798601 1.6191785 1.6533489 1.6981172 1.7463534 1.7908980 1.8201542 1.8638342 1.9019579 1.9127614 1.9330891 1.9517875 1.9938141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6187.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 2749.992 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.10000 0.30000 0.44444 130 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2414415 -3.2398076 -3.2384966 -3.2368688 -3.2160164 -3.2153474 -1.7011394 -1.6912291 -0.7907568 -0.7489169 -0.5225285 -0.5081589 -0.4943532 -0.4909078 -0.4488307 -0.3760818 -0.1774762 -0.1089786 0.3036364 0.3073379 0.3196833 0.3289925 0.3314537 0.3455732 0.3724755 0.3875969 0.3983596 0.4235982 0.4282265 0.4568617 0.4963803 0.5665689 0.5836325 0.5959605 0.6003358 0.6174218 0.7045094 0.7174197 0.7489023 0.7689685 0.8310476 0.8555595 0.8636872 0.8663792 0.8708116 0.8783924 0.8806555 0.8833388 0.8844777 0.8900001 0.8933994 0.8998847 0.9018124 0.9114500 0.9234149 0.9479797 0.9769804 0.9846031 0.9975272 1.0308990 1.0458350 1.0626556 1.0981208 1.1162868 1.1364738 1.1599963 1.1890460 1.2572859 1.2901931 1.3209182 1.3224884 1.3852951 1.4317739 1.4501653 1.4857234 1.5847706 1.6250886 1.6960505 1.7262868 1.7514852 1.7686068 1.7798230 1.8564651 1.8801694 1.9191585 1.9358754 1.9395839 1.9871905 1.9970345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 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) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5673.041 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5374.460 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2002.250 Mflops Seclr4(Backtransform (CPU)) : 0.010 2205.557 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.35000 0.00000 131 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2411937 -3.2393969 -3.2389196 -3.2371266 -3.2159394 -3.2154187 -1.6993699 -1.6916847 -0.7910555 -0.7604643 -0.5180700 -0.5100749 -0.4964118 -0.4923043 -0.4376970 -0.3807736 -0.1672688 -0.1112543 0.2887741 0.3048016 0.3312733 0.3357265 0.3464549 0.3510236 0.3694908 0.3850179 0.4115966 0.4158883 0.4181067 0.4543419 0.5069464 0.5561897 0.5759097 0.5901238 0.5950177 0.6151588 0.7009950 0.7075806 0.7413990 0.7568195 0.8356990 0.8605446 0.8648615 0.8684355 0.8700902 0.8759485 0.8826515 0.8829901 0.8842312 0.8900343 0.8962874 0.8976397 0.9024324 0.9111123 0.9446117 0.9496310 0.9664948 0.9750059 0.9981071 1.0090452 1.0490505 1.0643790 1.1142494 1.1239298 1.1518805 1.2025509 1.2330259 1.2808752 1.2895955 1.3230341 1.3329655 1.3642324 1.4060736 1.4211120 1.5006994 1.5574811 1.5824655 1.6219818 1.6756649 1.7428244 1.8128309 1.8506207 1.8899372 1.9149676 1.9351326 1.9782493 1.9947724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 2 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) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6807.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5105.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 2094.661 Mflops Seclr4(Backtransform (CPU)) : 0.020 1102.778 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.35000 0.11111 132 MATRIX SIZE 1007 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2411947 -3.2393967 -3.2389204 -3.2371268 -3.2159375 -3.2154193 -1.6993693 -1.6916852 -0.7910569 -0.7604693 -0.5181434 -0.5099062 -0.4964166 -0.4923140 -0.4377658 -0.3808218 -0.1671102 -0.1113346 0.2887082 0.3044465 0.3319405 0.3356306 0.3419738 0.3541783 0.3707174 0.3845751 0.4111343 0.4123707 0.4223163 0.4545594 0.5068404 0.5565114 0.5758952 0.5900711 0.5949867 0.6146941 0.7016559 0.7082654 0.7420323 0.7575333 0.8354706 0.8604041 0.8640842 0.8677585 0.8710835 0.8763743 0.8811030 0.8836063 0.8847889 0.8899626 0.8959224 0.8980020 0.9023598 0.9110130 0.9386841 0.9539077 0.9674344 0.9775154 0.9926715 1.0137787 1.0484568 1.0663580 1.1064943 1.1280405 1.1492178 1.2012886 1.2276155 1.2627363 1.3035832 1.3257136 1.3356887 1.3646628 1.4064640 1.4290260 1.5051664 1.5593501 1.5871661 1.6224547 1.6773354 1.7446421 1.8100546 1.8474892 1.8917699 1.9105312 1.9316815 1.9721740 1.9924840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5689.958 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6024.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 2133.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 2209.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.35000 0.22222 133 MATRIX SIZE 1008 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2411948 -3.2393959 -3.2389205 -3.2371271 -3.2159385 -3.2154194 -1.6993679 -1.6916869 -0.7910619 -0.7604801 -0.5183169 -0.5094875 -0.4964284 -0.4923440 -0.4379388 -0.3809437 -0.1667061 -0.1115411 0.2888560 0.3029741 0.3335312 0.3351698 0.3369250 0.3567695 0.3736775 0.3832871 0.4053779 0.4145933 0.4264648 0.4550501 0.5065772 0.5573367 0.5758653 0.5899302 0.5949191 0.6134688 0.7033519 0.7100672 0.7437632 0.7592517 0.8347807 0.8597524 0.8631196 0.8671090 0.8713929 0.8771203 0.8799906 0.8837721 0.8854612 0.8898728 0.8948483 0.8986896 0.9021312 0.9108406 0.9325503 0.9533377 0.9733463 0.9817091 0.9865129 1.0190333 1.0474764 1.0703577 1.0958874 1.1304671 1.1443242 1.1910069 1.2137546 1.2560783 1.3079600 1.3235447 1.3399268 1.3788999 1.4115308 1.4392535 1.5121032 1.5691207 1.5985030 1.6270948 1.6843214 1.7486504 1.8033794 1.8367628 1.8841778 1.9061149 1.9230918 1.9671739 1.9778418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6096.669 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 2253.117 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.35000 0.33333 134 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2411956 -3.2393960 -3.2389208 -3.2371276 -3.2159387 -3.2154206 -1.6993662 -1.6916887 -0.7910672 -0.7604931 -0.5184974 -0.5090216 -0.4964412 -0.4923854 -0.4381349 -0.3810833 -0.1662414 -0.1117818 0.2899027 0.2999151 0.3327769 0.3354142 0.3357652 0.3580949 0.3766905 0.3817847 0.4001454 0.4175769 0.4292041 0.4555254 0.5062835 0.5582856 0.5758293 0.5897691 0.5948901 0.6120030 0.7053172 0.7122482 0.7459870 0.7609930 0.8338422 0.8578923 0.8631752 0.8668662 0.8702780 0.8775030 0.8806561 0.8842114 0.8855123 0.8894421 0.8930057 0.8994838 0.9016405 0.9116472 0.9293049 0.9483814 0.9784880 0.9820249 0.9887099 1.0220603 1.0478654 1.0693399 1.0932224 1.1268124 1.1423428 1.1729023 1.2017173 1.2601008 1.3093452 1.3179451 1.3398926 1.3971883 1.4183353 1.4502934 1.5088783 1.5847472 1.6074030 1.6487480 1.6993864 1.7521050 1.7947180 1.8096930 1.8689684 1.8968804 1.9208129 1.9603213 1.9682791 1.9858376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6574.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3339.276 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.35000 0.44444 135 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2411955 -3.2393967 -3.2389216 -3.2371281 -3.2159383 -3.2154215 -1.6993650 -1.6916899 -0.7910708 -0.7605007 -0.5186074 -0.5087216 -0.4964496 -0.4924165 -0.4382623 -0.3811750 -0.1659349 -0.1119424 0.2922862 0.2959377 0.3317011 0.3352214 0.3368184 0.3587455 0.3778721 0.3816625 0.3966080 0.4197975 0.4304097 0.4558057 0.5060909 0.5589139 0.5758045 0.5896578 0.5949045 0.6110076 0.7066063 0.7137654 0.7476184 0.7620033 0.8330978 0.8565772 0.8634023 0.8669635 0.8689073 0.8774879 0.8819289 0.8847031 0.8851576 0.8890502 0.8912778 0.8997317 0.9012918 0.9129298 0.9286875 0.9432592 0.9764503 0.9868375 0.9914840 1.0236760 1.0503999 1.0632473 1.0976367 1.1207349 1.1422461 1.1602570 1.1955602 1.2644477 1.3103212 1.3134908 1.3394087 1.4056809 1.4229643 1.4640974 1.4982803 1.5928367 1.6129156 1.6782924 1.7241712 1.7602527 1.7653074 1.7812909 1.8622475 1.8874865 1.9168927 1.9575395 1.9689970 1.9713752 1.9955675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 85 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 5023.704 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2268.770 Mflops Seclr4(Backtransform (CPU)) : 0.020 1101.094 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.40000 0.00000 136 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2408974 -3.2393498 -3.2389801 -3.2374343 -3.2158555 -3.2155013 -1.6976255 -1.6923833 -0.7903001 -0.7703539 -0.5140614 -0.5089623 -0.4988644 -0.4950796 -0.4270271 -0.3877470 -0.1554324 -0.1162421 0.2851051 0.2978485 0.3351795 0.3406670 0.3468169 0.3475654 0.3816332 0.3902762 0.4145459 0.4146007 0.4165437 0.4514747 0.5168729 0.5487062 0.5697108 0.5820190 0.5930232 0.6080881 0.7025071 0.7058519 0.7423242 0.7512326 0.8378842 0.8546445 0.8651446 0.8684695 0.8715017 0.8785119 0.8828405 0.8830706 0.8851369 0.8882392 0.8953979 0.8979264 0.9025083 0.9107874 0.9415429 0.9421877 0.9674071 0.9702028 0.9959165 1.0017016 1.0642486 1.0703397 1.1151834 1.1161021 1.1568229 1.2046621 1.2445504 1.2806044 1.2922672 1.3328249 1.3600273 1.3739317 1.3944093 1.4190128 1.4974785 1.5826990 1.5828367 1.6281600 1.6837538 1.7512038 1.7721494 1.8531007 1.8851578 1.8987232 1.9108167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3410.641 Mflops Seclr4(Backtransform (CPU)) : 0.010 2219.350 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.40000 0.11111 137 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2408975 -3.2393501 -3.2389790 -3.2374345 -3.2158538 -3.2155009 -1.6976251 -1.6923835 -0.7903027 -0.7703579 -0.5141173 -0.5088111 -0.4988734 -0.4950507 -0.4271171 -0.3878244 -0.1552589 -0.1162783 0.2843207 0.2968525 0.3360036 0.3407428 0.3421900 0.3538154 0.3816436 0.3899460 0.4093971 0.4152395 0.4207049 0.4513485 0.5167981 0.5490097 0.5697065 0.5819007 0.5930408 0.6077510 0.7030331 0.7064292 0.7425752 0.7521406 0.8378759 0.8549020 0.8644915 0.8675425 0.8727409 0.8789702 0.8815604 0.8834689 0.8855253 0.8883316 0.8950103 0.8982061 0.9023954 0.9108420 0.9355281 0.9482542 0.9668226 0.9735562 0.9916128 1.0048778 1.0625991 1.0727529 1.1083028 1.1192442 1.1546353 1.1989258 1.2429546 1.2680729 1.3015405 1.3314955 1.3640268 1.3758872 1.3954764 1.4302837 1.5017024 1.5821202 1.5885211 1.6282289 1.6832580 1.7527106 1.7697747 1.8478019 1.8876086 1.8939869 1.9100598 1.9976945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5792.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 2438.809 Mflops Seclr4(Backtransform (CPU)) : 0.010 2236.326 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.40000 0.22222 138 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2408976 -3.2393496 -3.2389793 -3.2374343 -3.2158538 -3.2155016 -1.6976241 -1.6923846 -0.7903108 -0.7703700 -0.5142459 -0.5084397 -0.4988957 -0.4949816 -0.4273467 -0.3880201 -0.1548171 -0.1163741 0.2827901 0.2938243 0.3375794 0.3401062 0.3411230 0.3606485 0.3815299 0.3889727 0.4036148 0.4157071 0.4251900 0.4509451 0.5166186 0.5497638 0.5696902 0.5816124 0.5930969 0.6068582 0.7043890 0.7079253 0.7435196 0.7540555 0.8377948 0.8555206 0.8629806 0.8660998 0.8736813 0.8788567 0.8811987 0.8839569 0.8858546 0.8882591 0.8939937 0.8989110 0.9020126 0.9112906 0.9314852 0.9507041 0.9688422 0.9790171 0.9874859 1.0073814 1.0584978 1.0775461 1.0985323 1.1209217 1.1492783 1.1836174 1.2320285 1.2677490 1.3025177 1.3280287 1.3662237 1.3909396 1.4026633 1.4467380 1.5140485 1.5844769 1.6007045 1.6299251 1.6855474 1.7547331 1.7638013 1.8344998 1.8771813 1.8929850 1.9077383 1.9822145 1.9966781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5503.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 2285.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 2266.495 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.40000 0.33333 139 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2408980 -3.2393497 -3.2389786 -3.2374349 -3.2158542 -3.2155020 -1.6976229 -1.6923859 -0.7903207 -0.7703837 -0.5143738 -0.5080311 -0.4989200 -0.4949080 -0.4276079 -0.3882436 -0.1543086 -0.1164892 0.2819543 0.2895297 0.3380967 0.3402834 0.3426179 0.3669486 0.3808245 0.3875746 0.3984945 0.4165909 0.4285554 0.4503430 0.5164225 0.5506246 0.5696643 0.5812901 0.5931975 0.6057943 0.7060059 0.7096762 0.7450391 0.7556097 0.8379621 0.8557868 0.8618665 0.8648554 0.8735514 0.8778057 0.8819007 0.8851048 0.8860206 0.8879167 0.8923651 0.8994519 0.9014491 0.9116877 0.9312134 0.9479903 0.9713963 0.9837629 0.9882005 1.0082637 1.0554431 1.0754507 1.0956415 1.1205819 1.1435981 1.1658450 1.2221157 1.2727054 1.3014173 1.3242428 1.3652260 1.4034545 1.4162816 1.4602637 1.5232386 1.5922659 1.6103358 1.6420928 1.6969966 1.7496737 1.7625096 1.8077995 1.8622767 1.8837350 1.9105507 1.9683494 1.9811935 1.9992216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5843.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 2226.184 Mflops Seclr4(Backtransform (CPU)) : 0.020 1137.718 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.40000 0.44444 140 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2408983 -3.2393511 -3.2389788 -3.2374348 -3.2158542 -3.2155026 -1.6976222 -1.6923867 -0.7903273 -0.7703935 -0.5144494 -0.5077700 -0.4989352 -0.4948626 -0.4277787 -0.3883902 -0.1539734 -0.1165683 0.2827401 0.2854783 0.3384832 0.3403111 0.3441544 0.3721386 0.3788661 0.3864887 0.3953995 0.4173721 0.4303719 0.4498581 0.5162976 0.5511844 0.5696465 0.5810806 0.5932868 0.6050795 0.7071244 0.7108710 0.7463146 0.7562015 0.8383124 0.8553947 0.8619326 0.8639901 0.8729028 0.8771004 0.8827627 0.8855891 0.8871698 0.8879290 0.8902054 0.9000641 0.9007272 0.9120461 0.9344204 0.9425307 0.9721321 0.9870202 0.9904227 1.0087116 1.0564859 1.0669401 1.0991391 1.1185041 1.1395718 1.1552691 1.2175436 1.2752500 1.3019278 1.3215515 1.3641204 1.4100713 1.4233318 1.4730450 1.5205105 1.6039304 1.6109227 1.6591097 1.7203116 1.7477266 1.7592167 1.7735295 1.8421013 1.8854941 1.9095859 1.9637256 1.9725248 1.9896978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7447.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3971.774 Mflops Seclr4(Backtransform (CPU)) : 0.010 2210.621 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.10000 0.45000 0.00000 141 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2405552 -3.2397713 -3.2385636 -3.2377823 -3.2157668 -3.2155880 -1.6959965 -1.6933390 -0.7881116 -0.7782848 -0.5101478 -0.5069203 -0.5014044 -0.4984173 -0.4164581 -0.3964022 -0.1436402 -0.1234450 0.2838756 0.2909221 0.3386284 0.3437622 0.3442515 0.3470159 0.3929179 0.3959297 0.4115248 0.4134211 0.4228520 0.4441426 0.5264051 0.5418267 0.5667392 0.5738487 0.5936942 0.6015788 0.7040590 0.7055231 0.7434719 0.7473310 0.8407594 0.8491582 0.8651856 0.8671763 0.8752258 0.8794600 0.8826910 0.8829277 0.8866249 0.8877011 0.8961102 0.8981486 0.9031732 0.9086410 0.9360031 0.9387913 0.9696783 0.9698392 0.9937223 0.9952846 1.0780699 1.0791020 1.1048457 1.1110541 1.1648633 1.1885293 1.2812196 1.2824987 1.2902870 1.3330241 1.3758231 1.3815553 1.3856461 1.4015130 1.5223486 1.5888674 1.5995760 1.6311524 1.6858975 1.7088352 1.7783090 1.8440303 1.8642334 1.8839121 1.9244064 1.9829146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6205.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3606.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 2228.097 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.45000 0.11111 142 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2405553 -3.2397726 -3.2385641 -3.2377824 -3.2157658 -3.2155872 -1.6959962 -1.6933391 -0.7881161 -0.7782898 -0.5101836 -0.5068060 -0.5014082 -0.4983582 -0.4165611 -0.3964970 -0.1434898 -0.1234150 0.2826150 0.2894909 0.3395155 0.3426020 0.3445034 0.3506945 0.3928006 0.3959086 0.4084266 0.4161805 0.4227065 0.4436411 0.5263984 0.5420485 0.5667122 0.5737398 0.5937116 0.6014110 0.7043438 0.7058808 0.7436413 0.7481858 0.8409868 0.8495919 0.8645752 0.8663835 0.8757513 0.8797106 0.8821372 0.8832184 0.8862479 0.8876113 0.8960223 0.8982568 0.9029443 0.9086545 0.9339336 0.9414948 0.9690124 0.9730539 0.9908456 0.9964692 1.0767843 1.0803143 1.1036216 1.1094006 1.1617084 1.1838594 1.2694553 1.2833122 1.2937036 1.3306064 1.3771312 1.3832866 1.3910899 1.4169553 1.5253326 1.5915384 1.6019731 1.6303417 1.6847749 1.7103657 1.7742076 1.8346234 1.8688649 1.8834856 1.9214783 1.9774421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8947.849 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7158.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3253.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 2254.438 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.10000 0.45000 0.22222 143 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2405566 -3.2397730 -3.2385645 -3.2377826 -3.2157666 -3.2155878 -1.6959958 -1.6933398 -0.7881269 -0.7783029 -0.5102639 -0.5065282 -0.5014144 -0.4982116 -0.4168204 -0.3967367 -0.1431069 -0.1233415 0.2798889 0.2858385 0.3408270 0.3424463 0.3464302 0.3565806 0.3924347 0.3957997 0.4046388 0.4182847 0.4232743 0.4422107 0.5263896 0.5426018 0.5666522 0.5734669 0.5937604 0.6009622 0.7051580 0.7067987 0.7444141 0.7498720 0.8416768 0.8506900 0.8629519 0.8648288 0.8764713 0.8790187 0.8820955 0.8837870 0.8860603 0.8874233 0.8950362 0.8983661 0.9024570 0.9086096 0.9331430 0.9449241 0.9692316 0.9777741 0.9886197 0.9963497 1.0705684 1.0830410 1.0983042 1.1105687 1.1534897 1.1711209 1.2553799 1.2857434 1.2931119 1.3256650 1.3787418 1.3885854 1.4108019 1.4404481 1.5356218 1.5987950 1.6089287 1.6284344 1.6859162 1.7139212 1.7618752 1.8157607 1.8699886 1.8835402 1.9134151 1.9635099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6205.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3430.822 Mflops Seclr4(Backtransform (CPU)) : 0.010 2254.005 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.45000 0.33333 144 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2405561 -3.2397723 -3.2385638 -3.2377824 -3.2157657 -3.2155873 -1.6959952 -1.6933404 -0.7881386 -0.7783160 -0.5103397 -0.5062276 -0.5014137 -0.4980483 -0.4171147 -0.3970093 -0.1426673 -0.1232616 0.2775343 0.2815798 0.3415861 0.3430024 0.3495180 0.3621456 0.3919253 0.3953354 0.4014926 0.4183657 0.4255316 0.4401865 0.5263926 0.5432322 0.5665880 0.5731738 0.5938441 0.6004380 0.7062316 0.7079104 0.7456279 0.7511717 0.8430202 0.8520332 0.8616089 0.8633186 0.8764028 0.8779563 0.8829156 0.8852372 0.8862585 0.8873475 0.8940314 0.8985254 0.9023150 0.9087055 0.9354498 0.9468310 0.9684152 0.9810792 0.9899526 0.9966798 1.0641227 1.0765789 1.0996581 1.1130080 1.1439777 1.1562850 1.2474644 1.2839421 1.2959796 1.3217524 1.3800989 1.3944544 1.4299784 1.4577881 1.5502875 1.6053894 1.6209795 1.6293277 1.6967871 1.7174270 1.7467473 1.7924718 1.8556751 1.8750658 1.9129250 1.9528998 1.9918669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7095.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7095.548 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3835.432 Mflops Seclr4(Backtransform (CPU)) : 0.010 2267.309 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.45000 0.44444 145 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2405571 -3.2397727 -3.2385633 -3.2377822 -3.2157669 -3.2155879 -1.6959948 -1.6933408 -0.7881483 -0.7783258 -0.5103834 -0.5060397 -0.5014094 -0.4979444 -0.4173079 -0.3971881 -0.1423779 -0.1232121 0.2767769 0.2783177 0.3421239 0.3432782 0.3516851 0.3657204 0.3915392 0.3944254 0.3999126 0.4180851 0.4275752 0.4384328 0.5263921 0.5436401 0.5665476 0.5729800 0.5939073 0.6000768 0.7070037 0.7086790 0.7465621 0.7516441 0.8441362 0.8527493 0.8609904 0.8618694 0.8757206 0.8772525 0.8836941 0.8855609 0.8868279 0.8871812 0.8929679 0.8984747 0.9021121 0.9086738 0.9400933 0.9450242 0.9680504 0.9810786 0.9920529 0.9982880 1.0617758 1.0678207 1.1028680 1.1137859 1.1374147 1.1475033 1.2443452 1.2820082 1.2989686 1.3193914 1.3804982 1.3986765 1.4390943 1.4678229 1.5578839 1.6131040 1.6225496 1.6395452 1.7132192 1.7188416 1.7432231 1.7671576 1.8341230 1.8619198 1.9213570 1.9502407 1.9857465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8019.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4484.261 Mflops Seclr4(Backtransform (CPU)) : 0.020 1105.311 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.10000 0.50000 0.00000 146 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2401772 -3.2401772 -3.2381611 -3.2381611 -3.2156771 -3.2156771 -1.6945516 -1.6945516 -0.7841771 -0.7841771 -0.5069120 -0.5069120 -0.5015083 -0.5015083 -0.4061388 -0.4061388 -0.1327360 -0.1327360 0.2858912 0.2858912 0.3414777 0.3414777 0.3459684 0.3459684 0.3980828 0.3980828 0.4109933 0.4109933 0.4334667 0.4334667 0.5347474 0.5347474 0.5681513 0.5681513 0.5966102 0.5966102 0.7051413 0.7051413 0.7449313 0.7449313 0.8445603 0.8445603 0.8661087 0.8661087 0.8779660 0.8779660 0.8828297 0.8828297 0.8872552 0.8872552 0.8977701 0.8977701 0.9051323 0.9051323 0.9358349 0.9358349 0.9705172 0.9705172 0.9927492 0.9927492 1.0848141 1.0848141 1.1028876 1.1028876 1.1750797 1.1750797 1.2861675 1.2861675 1.3160679 1.3160679 1.3777196 1.3777196 1.3901141 1.3901141 1.5622811 1.5622811 1.6223137 1.6223137 1.6867157 1.6867157 1.8031969 1.8031969 1.8748545 1.8748545 1.9524926 1.9524926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7580.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 4287.709 Mflops Seclr4(Backtransform (CPU)) : 0.010 2236.860 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.10000 0.50000 0.11111 147 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2401780 -3.2401780 -3.2381614 -3.2381614 -3.2156764 -3.2156764 -1.6945515 -1.6945515 -0.7841826 -0.7841826 -0.5069067 -0.5069067 -0.5014439 -0.5014439 -0.4062419 -0.4062419 -0.1326377 -0.1326377 0.2843973 0.2843973 0.3418823 0.3418823 0.3475559 0.3475559 0.3975248 0.3975248 0.4116658 0.4116658 0.4327481 0.4327481 0.5348495 0.5348495 0.5680849 0.5680849 0.5965717 0.5965717 0.7053472 0.7053472 0.7454272 0.7454272 0.8448813 0.8448813 0.8653006 0.8653006 0.8782736 0.8782736 0.8827767 0.8827767 0.8869116 0.8869116 0.8976999 0.8976999 0.9050628 0.9050628 0.9363186 0.9363186 0.9717020 0.9717020 0.9917366 0.9917366 1.0849525 1.0849525 1.1012404 1.1012404 1.1711097 1.1711097 1.2824222 1.2824222 1.3133412 1.3133412 1.3794984 1.3794984 1.4020891 1.4020891 1.5652114 1.5652114 1.6225918 1.6225918 1.6871508 1.6871508 1.7971908 1.7971908 1.8761192 1.8761192 1.9472785 1.9472785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7158.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7158.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3869.340 Mflops Seclr4(Backtransform (CPU)) : 0.020 1127.219 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.50000 0.22222 148 MATRIX SIZE 1024 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2401781 -3.2401781 -3.2381619 -3.2381619 -3.2156766 -3.2156766 -1.6945516 -1.6945516 -0.7841952 -0.7841952 -0.5068927 -0.5068927 -0.5012808 -0.5012808 -0.4065030 -0.4065030 -0.1323888 -0.1323888 0.2809273 0.2809273 0.3426415 0.3426415 0.3515828 0.3515828 0.3961957 0.3961957 0.4134137 0.4134137 0.4307568 0.4307568 0.5351167 0.5351167 0.5679166 0.5679166 0.5964674 0.5964674 0.7059501 0.7059501 0.7465934 0.7465934 0.8461483 0.8461483 0.8636557 0.8636557 0.8782922 0.8782922 0.8830605 0.8830605 0.8866936 0.8866936 0.8971852 0.8971852 0.9048557 0.9048557 0.9382172 0.9382172 0.9738324 0.9738324 0.9905215 0.9905215 1.0806451 1.0806451 1.1017530 1.1017530 1.1605007 1.1605007 1.2752279 1.2752279 1.3108642 1.3108642 1.3832388 1.3832388 1.4254177 1.4254177 1.5750589 1.5750589 1.6229657 1.6229657 1.6900768 1.6900768 1.7811195 1.7811195 1.8764299 1.8764299 1.9362054 1.9362054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6671.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3649.445 Mflops Seclr4(Backtransform (CPU)) : 0.010 2245.641 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.50000 0.33333 149 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2401784 -3.2401784 -3.2381623 -3.2381623 -3.2156764 -3.2156764 -1.6945516 -1.6945516 -0.7842089 -0.7842089 -0.5068777 -0.5068777 -0.5010932 -0.5010932 -0.4067999 -0.4067999 -0.1321055 -0.1321055 0.2773951 0.2773951 0.3433711 0.3433711 0.3559956 0.3559956 0.3947411 0.3947411 0.4157215 0.4157215 0.4280041 0.4280041 0.5354165 0.5354165 0.5677357 0.5677357 0.5963510 0.5963510 0.7067732 0.7067732 0.7477617 0.7477617 0.8477916 0.8477916 0.8620491 0.8620491 0.8776312 0.8776312 0.8843440 0.8843440 0.8865018 0.8865018 0.8966874 0.8966874 0.9047579 0.9047579 0.9415650 0.9415650 0.9733302 0.9733302 0.9920752 0.9920752 1.0719468 1.0719468 1.1057225 1.1057225 1.1481780 1.1481780 1.2702760 1.2702760 1.3100975 1.3100975 1.3871983 1.3871983 1.4446718 1.4446718 1.5908022 1.5908022 1.6232715 1.6232715 1.6972756 1.6972756 1.7622809 1.7622809 1.8632838 1.8632838 1.9321781 1.9321781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6279.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3953.565 Mflops Seclr4(Backtransform (CPU)) : 0.010 2245.641 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.10000 0.50000 0.44444 150 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2401776 -3.2401776 -3.2381628 -3.2381628 -3.2156771 -3.2156771 -1.6945517 -1.6945517 -0.7842190 -0.7842190 -0.5068680 -0.5068680 -0.5009700 -0.5009700 -0.4069946 -0.4069946 -0.1319203 -0.1319203 0.2752720 0.2752720 0.3438265 0.3438265 0.3587954 0.3587954 0.3937857 0.3937857 0.4178529 0.4178529 0.4255048 0.4255048 0.5356132 0.5356132 0.5676234 0.5676234 0.5962701 0.5962701 0.7073646 0.7073646 0.7484097 0.7484097 0.8489927 0.8489927 0.8608628 0.8608628 0.8770949 0.8770949 0.8850833 0.8850833 0.8865012 0.8865012 0.8960214 0.8960214 0.9048807 0.9048807 0.9447650 0.9447650 0.9712451 0.9712451 0.9944962 0.9944962 1.0657000 1.0657000 1.1081488 1.1081488 1.1404122 1.1404122 1.2681865 1.2681865 1.3098514 1.3098514 1.3896616 1.3896616 1.4543911 1.4543911 1.6029560 1.6029560 1.6248597 1.6248597 1.7043746 1.7043746 1.7514916 1.7514916 1.8423120 1.8423120 1.9366878 1.9366878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6574.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3506.240 Mflops Seclr4(Backtransform (CPU)) : 0.020 1111.861 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.00000 151 MATRIX SIZE 1017 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2419011 -3.2405536 -3.2377186 -3.2363775 -3.2161651 -3.2152052 -1.7047664 -1.6907647 -0.7884323 -0.7193736 -0.5313344 -0.5014894 -0.4931025 -0.4879218 -0.4719323 -0.3740087 -0.1972828 -0.1060152 0.2907279 0.3136566 0.3136763 0.3163920 0.3214894 0.3760028 0.3839532 0.3895086 0.3904626 0.4211153 0.4217238 0.4516232 0.4767360 0.5798049 0.6023220 0.6024940 0.6183595 0.6279407 0.6926785 0.7402866 0.7435342 0.7747581 0.8283687 0.8506849 0.8695247 0.8707791 0.8727695 0.8767001 0.8788447 0.8829572 0.8846405 0.8948382 0.8953677 0.8980771 0.9082713 0.9089465 0.9227677 0.9457090 0.9809516 0.9926147 1.0256599 1.0334047 1.0458861 1.0585707 1.0609075 1.0787533 1.1517091 1.1702709 1.1874157 1.2679919 1.2783280 1.3024288 1.3211079 1.3546988 1.4134802 1.4706889 1.4781872 1.4958085 1.5661379 1.6103035 1.6870719 1.7349579 1.7643763 1.7726642 1.8367770 1.8819148 1.9116733 1.9593565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6151.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3400.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 2214.984 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.15000 0.11111 152 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2419009 -3.2405538 -3.2377185 -3.2363769 -3.2161628 -3.2152072 -1.7047655 -1.6907659 -0.7884252 -0.7193718 -0.5314617 -0.5013209 -0.4931071 -0.4880543 -0.4719289 -0.3737936 -0.1974692 -0.1059546 0.2892760 0.3131611 0.3150042 0.3172622 0.3219381 0.3705092 0.3802304 0.3940781 0.3948173 0.4160652 0.4269803 0.4513683 0.4767763 0.5800456 0.6022995 0.6028693 0.6183418 0.6282991 0.6926894 0.7387229 0.7422363 0.7766124 0.8301047 0.8498436 0.8672470 0.8714904 0.8734381 0.8775844 0.8790836 0.8841022 0.8846560 0.8949820 0.8958883 0.8979786 0.9079232 0.9081169 0.9221883 0.9463385 0.9801639 0.9934487 1.0140462 1.0440198 1.0486081 1.0580968 1.0600014 1.0778657 1.1490465 1.1768560 1.1806993 1.2500425 1.2977697 1.2991637 1.3187964 1.3567844 1.4130294 1.4523553 1.4804838 1.5152788 1.5786095 1.6154750 1.6862239 1.7394245 1.7543751 1.7789677 1.8362402 1.8841726 1.9033978 1.9473407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8817.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5878.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3206.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 2258.435 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.15000 0.15000 0.22222 153 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2419006 -3.2405532 -3.2377199 -3.2363780 -3.2161624 -3.2152095 -1.7047631 -1.6907689 -0.7884082 -0.7193711 -0.5317813 -0.5008854 -0.4931186 -0.4884022 -0.4719199 -0.3732492 -0.1979419 -0.1058014 0.2859886 0.3124432 0.3182234 0.3189661 0.3232909 0.3613075 0.3749422 0.3990708 0.4031468 0.4117605 0.4317137 0.4507039 0.4768853 0.5806773 0.6022179 0.6038490 0.6182873 0.6291232 0.6927214 0.7349077 0.7398434 0.7803564 0.8343716 0.8481700 0.8622483 0.8723382 0.8751047 0.8786829 0.8798406 0.8837557 0.8858673 0.8950699 0.8970995 0.8987061 0.9045301 0.9078660 0.9199146 0.9488997 0.9783086 0.9954787 1.0025363 1.0429589 1.0569044 1.0596570 1.0639921 1.0761425 1.1451510 1.1638125 1.1913604 1.2327062 1.2893005 1.3136502 1.3149152 1.3598635 1.4114691 1.4440456 1.4857733 1.5267760 1.6134385 1.6363172 1.6875916 1.7387641 1.7462871 1.7846840 1.8278619 1.8837027 1.8901301 1.9291825 1.9901761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5536.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 1947.911 Mflops Seclr4(Backtransform (CPU)) : 0.010 2275.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.15000 0.15000 0.33333 154 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418994 -3.2405532 -3.2377188 -3.2363783 -3.2161611 -3.2152100 -1.7047599 -1.6907723 -0.7883860 -0.7193663 -0.5321381 -0.5003706 -0.4931312 -0.4888213 -0.4719102 -0.3726284 -0.1984811 -0.1056280 0.2827106 0.3119574 0.3206644 0.3211570 0.3265915 0.3518504 0.3706129 0.4030224 0.4088399 0.4103227 0.4348777 0.4499050 0.4770364 0.5814175 0.6021170 0.6050943 0.6182535 0.6299460 0.6927612 0.7308746 0.7383182 0.7832924 0.8401535 0.8471901 0.8572388 0.8734114 0.8768601 0.8798924 0.8812650 0.8826002 0.8864431 0.8952436 0.8987996 0.8992078 0.9007419 0.9077817 0.9162562 0.9526120 0.9763986 0.9950849 0.9985993 1.0389389 1.0528620 1.0665748 1.0750288 1.0767034 1.1422852 1.1435170 1.2096648 1.2203611 1.2738417 1.3087532 1.3210446 1.3611605 1.4094939 1.4548054 1.4911549 1.5278546 1.6475173 1.6837738 1.6959092 1.7240556 1.7445345 1.7803975 1.8024880 1.8697757 1.8983203 1.9238136 1.9395789 1.9962158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5536.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 2226.184 Mflops Seclr4(Backtransform (CPU)) : 0.020 1137.718 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.15000 0.15000 0.44444 155 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418993 -3.2405536 -3.2377181 -3.2363790 -3.2161611 -3.2152105 -1.7047578 -1.6907745 -0.7883717 -0.7193669 -0.5323675 -0.5000210 -0.4931398 -0.4891115 -0.4719046 -0.3722222 -0.1988339 -0.1055148 0.2807519 0.3117226 0.3217421 0.3222292 0.3322217 0.3434770 0.3681586 0.4052017 0.4074760 0.4144518 0.4363117 0.4493495 0.4771505 0.5819108 0.6020473 0.6059843 0.6182395 0.6303788 0.6927891 0.7283509 0.7379514 0.7843855 0.8461345 0.8470283 0.8518308 0.8743275 0.8781172 0.8807368 0.8822513 0.8835272 0.8858572 0.8929151 0.8953244 0.9007915 0.9027038 0.9076545 0.9131118 0.9548409 0.9753903 0.9919986 1.0006278 1.0361626 1.0498957 1.0746066 1.0749204 1.0832176 1.1279531 1.1407461 1.2136911 1.2284560 1.2561927 1.3058354 1.3212984 1.3615450 1.4091252 1.4669552 1.4943831 1.5261496 1.6863874 1.7106067 1.7140938 1.7290462 1.7314743 1.7469487 1.7919854 1.8534824 1.9051474 1.9084454 1.9342009 1.9706522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6535.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3872.883 Mflops Seclr4(Backtransform (CPU)) : 0.010 2214.984 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.20000 0.00000 156 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2419132 -3.2401693 -3.2381151 -3.2363796 -3.2161175 -3.2152484 -1.7034896 -1.6907428 -0.7897917 -0.7304648 -0.5323742 -0.5052208 -0.4951757 -0.4879159 -0.4596418 -0.3710136 -0.1914652 -0.1058196 0.2960639 0.3108243 0.3163643 0.3196885 0.3249933 0.3683318 0.3804345 0.3848222 0.3954068 0.4214733 0.4230378 0.4532354 0.4818124 0.5773548 0.5938086 0.5972327 0.6132193 0.6259091 0.6945589 0.7268601 0.7386854 0.7652930 0.8348506 0.8501288 0.8704306 0.8711056 0.8737001 0.8754830 0.8796718 0.8828615 0.8846940 0.8946618 0.8958235 0.8983484 0.9065885 0.9089714 0.9241738 0.9502273 0.9813115 1.0011781 1.0282972 1.0356828 1.0407176 1.0503593 1.0749516 1.0857996 1.1590737 1.1738052 1.2056970 1.2670327 1.2795465 1.3000094 1.3311599 1.3441485 1.4087617 1.4572490 1.4931367 1.4942107 1.5826413 1.6387635 1.6914436 1.7101296 1.7895457 1.7992976 1.8446319 1.8792485 1.9254740 1.9652204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3861.447 Mflops Seclr4(Backtransform (CPU)) : 0.010 2210.621 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.20000 0.11111 157 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419131 -3.2401690 -3.2381151 -3.2363792 -3.2161176 -3.2152495 -1.7034889 -1.6907439 -0.7897880 -0.7304629 -0.5325035 -0.5050393 -0.4951792 -0.4880149 -0.4596382 -0.3708968 -0.1915351 -0.1058321 0.2959087 0.3106910 0.3165318 0.3202519 0.3257471 0.3629249 0.3760264 0.3901130 0.3991578 0.4175382 0.4269983 0.4530113 0.4818256 0.5775269 0.5942303 0.5972176 0.6131828 0.6260438 0.6946108 0.7258551 0.7386765 0.7666679 0.8360775 0.8490813 0.8698572 0.8716830 0.8725543 0.8764839 0.8796389 0.8835264 0.8850088 0.8942469 0.8966854 0.8984600 0.9062100 0.9080570 0.9232750 0.9503776 0.9817678 1.0026544 1.0181564 1.0344113 1.0467439 1.0561458 1.0740365 1.0863760 1.1526973 1.1802149 1.1982740 1.2485904 1.2959757 1.3043093 1.3295797 1.3466215 1.4074504 1.4443595 1.4868553 1.5194783 1.5910259 1.6429125 1.6875598 1.7179117 1.7812457 1.8048581 1.8444072 1.8820211 1.9156725 1.9525432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5843.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 3048.904 Mflops Seclr4(Backtransform (CPU)) : 0.010 2249.579 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.15000 0.20000 0.22222 158 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419131 -3.2401693 -3.2381159 -3.2363802 -3.2161168 -3.2152514 -1.7034867 -1.6907465 -0.7897776 -0.7304624 -0.5328264 -0.5045766 -0.4951872 -0.4882734 -0.4596301 -0.3706018 -0.1917126 -0.1058638 0.2951047 0.3115321 0.3168113 0.3218555 0.3274187 0.3531494 0.3692853 0.3969983 0.4064613 0.4137041 0.4306858 0.4524243 0.4818694 0.5779710 0.5953643 0.5971580 0.6130943 0.6262900 0.6947464 0.7236429 0.7387747 0.7700442 0.8384544 0.8470295 0.8660491 0.8718263 0.8739233 0.8779560 0.8800494 0.8832096 0.8859166 0.8940128 0.8981946 0.8993524 0.9030922 0.9073670 0.9205113 0.9519593 0.9821431 1.0049602 1.0065207 1.0305801 1.0529878 1.0666622 1.0739666 1.0875955 1.1437384 1.1704703 1.2007892 1.2316789 1.2898629 1.3225221 1.3299907 1.3507832 1.4056339 1.4352997 1.4888228 1.5365572 1.6235828 1.6558775 1.6863791 1.7272825 1.7708135 1.8085531 1.8391964 1.8894683 1.8915584 1.9317454 1.9973334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5809.324 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3242.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 1133.247 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.15000 0.20000 0.33333 159 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419123 -3.2401692 -3.2381159 -3.2363799 -3.2161161 -3.2152516 -1.7034838 -1.6907496 -0.7897636 -0.7304605 -0.5331846 -0.5040454 -0.4951936 -0.4885828 -0.4596200 -0.3702652 -0.1919155 -0.1058997 0.2936884 0.3143590 0.3172543 0.3239355 0.3291639 0.3433768 0.3630405 0.4022953 0.4104042 0.4140623 0.4326704 0.4517442 0.4819515 0.5784947 0.5967388 0.5971249 0.6130257 0.6263724 0.6949166 0.7215092 0.7393113 0.7737396 0.8392994 0.8475172 0.8615581 0.8713574 0.8760107 0.8796189 0.8812811 0.8823823 0.8859543 0.8939027 0.8965502 0.9007987 0.9024421 0.9071446 0.9167630 0.9545031 0.9820747 0.9956118 1.0108313 1.0276041 1.0579885 1.0695324 1.0807730 1.0906385 1.1336912 1.1504983 1.2102107 1.2252727 1.2776400 1.3206442 1.3411948 1.3506504 1.4050908 1.4444045 1.4903799 1.5391919 1.6746874 1.6778113 1.6929757 1.7296881 1.7614523 1.8044394 1.8149302 1.8749589 1.8999715 1.9214102 1.9497335 1.9902999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5536.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2062.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 2275.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.15000 0.20000 0.44444 160 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419127 -3.2401698 -3.2381151 -3.2363807 -3.2161160 -3.2152529 -1.7034819 -1.6907517 -0.7897543 -0.7304603 -0.5334139 -0.5036942 -0.4951970 -0.4887950 -0.4596135 -0.3700456 -0.1920485 -0.1059234 0.2926127 0.3162695 0.3195713 0.3254035 0.3302863 0.3359839 0.3590683 0.4058488 0.4083004 0.4186144 0.4330625 0.4512993 0.4820228 0.5788341 0.5969794 0.5978396 0.6129909 0.6262874 0.6950233 0.7202378 0.7400108 0.7760130 0.8382939 0.8514108 0.8567734 0.8707162 0.8773720 0.8801995 0.8818846 0.8833548 0.8851891 0.8917404 0.8938572 0.9020657 0.9046526 0.9083804 0.9126870 0.9556047 0.9835700 0.9895868 1.0141483 1.0260460 1.0599659 1.0704202 1.0888965 1.0951363 1.1182391 1.1422883 1.2071185 1.2370806 1.2635538 1.3186302 1.3462019 1.3483645 1.4049446 1.4586898 1.4890916 1.5378815 1.6949326 1.7113426 1.7255694 1.7341271 1.7472538 1.7723735 1.7942286 1.8712262 1.9072876 1.9105469 1.9327499 1.9671828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5471.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2038.253 Mflops Seclr4(Backtransform (CPU)) : 0.010 2206.263 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.15000 0.25000 0.00000 161 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418581 -3.2397611 -3.2385379 -3.2364500 -3.2160604 -3.2153023 -1.7019807 -1.6908065 -0.7911883 -0.7423429 -0.5313816 -0.5085097 -0.4969826 -0.4886249 -0.4478313 -0.3700579 -0.1837038 -0.1060861 0.2959555 0.3080694 0.3195798 0.3266524 0.3324182 0.3589114 0.3713991 0.3848515 0.4015028 0.4214223 0.4267621 0.4535288 0.4888863 0.5701258 0.5894175 0.5909980 0.6082395 0.6222283 0.6950345 0.7141349 0.7342554 0.7577463 0.8381146 0.8545616 0.8693288 0.8709189 0.8726103 0.8758618 0.8811676 0.8815905 0.8845103 0.8952851 0.8965987 0.8981160 0.9037602 0.9091864 0.9284596 0.9514008 0.9777217 1.0076674 1.0156352 1.0348604 1.0383955 1.0550899 1.0929790 1.0980833 1.1692684 1.1713484 1.2353429 1.2652041 1.2830660 1.2920106 1.3384751 1.3411254 1.4065588 1.4457848 1.4956900 1.5096132 1.5997485 1.6633148 1.6752229 1.7014222 1.8035530 1.8411485 1.8738747 1.8814085 1.9256707 1.9699040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 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) : 0.5 number of local orbitals, nlo (hamilt) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6848.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5406.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2044.266 Mflops Seclr4(Backtransform (CPU)) : 0.010 2188.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.15000 0.25000 0.11111 162 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418575 -3.2397605 -3.2385378 -3.2364496 -3.2160610 -3.2153021 -1.7019798 -1.6908074 -0.7911861 -0.7423427 -0.5315029 -0.5083275 -0.4969843 -0.4886905 -0.4478356 -0.3700196 -0.1836707 -0.1061540 0.2968409 0.3075616 0.3200522 0.3266818 0.3330164 0.3530808 0.3715634 0.3869560 0.4041265 0.4188434 0.4288602 0.4536279 0.4888383 0.5703884 0.5897065 0.5910016 0.6081660 0.6221538 0.6952376 0.7138552 0.7347752 0.7587667 0.8383205 0.8536846 0.8703298 0.8707919 0.8714850 0.8766185 0.8798914 0.8827621 0.8848406 0.8946954 0.8975966 0.8986827 0.9033046 0.9084896 0.9268137 0.9517172 0.9795595 1.0073212 1.0147152 1.0265684 1.0474798 1.0579601 1.0867004 1.1041643 1.1562732 1.1818889 1.2219771 1.2516162 1.2879728 1.3100033 1.3372991 1.3440365 1.4050878 1.4392574 1.4924343 1.5280195 1.6039267 1.6642618 1.6769541 1.7081204 1.8014967 1.8361473 1.8738551 1.8851012 1.9178286 1.9584370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8560.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6848.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 4150.480 Mflops Seclr4(Backtransform (CPU)) : 0.010 2239.778 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.15000 0.25000 0.22222 163 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418572 -3.2397603 -3.2385384 -3.2364498 -3.2160601 -3.2153028 -1.7019778 -1.6908097 -0.7911813 -0.7423431 -0.5318046 -0.5078687 -0.4969899 -0.4888623 -0.4478475 -0.3699233 -0.1835861 -0.1063273 0.2994965 0.3063452 0.3209793 0.3271243 0.3342797 0.3432826 0.3672135 0.3929340 0.4098997 0.4149630 0.4311284 0.4539141 0.4887238 0.5710474 0.5904245 0.5910657 0.6079996 0.6218570 0.6957533 0.7133051 0.7360643 0.7615012 0.8379601 0.8525916 0.8685750 0.8697887 0.8726800 0.8781269 0.8795518 0.8829286 0.8854916 0.8940222 0.8984598 0.8991989 0.9024810 0.9070811 0.9232287 0.9531871 0.9817109 1.0040951 1.0139184 1.0231807 1.0532282 1.0665518 1.0819522 1.1095980 1.1426278 1.1784659 1.2069139 1.2398906 1.2882964 1.3262699 1.3347902 1.3576342 1.4044859 1.4332748 1.4906178 1.5500239 1.6245998 1.6672027 1.6869607 1.7219238 1.7966865 1.8237265 1.8638453 1.8944173 1.9023385 1.9398383 1.9877899 1.9988133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7403.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3838.643 Mflops Seclr4(Backtransform (CPU)) : 0.010 2253.117 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.25000 0.33333 164 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418572 -3.2397608 -3.2385386 -3.2364500 -3.2160597 -3.2153040 -1.7019753 -1.6908124 -0.7911754 -0.7423443 -0.5321369 -0.5073502 -0.4969946 -0.4890681 -0.4478610 -0.3698140 -0.1834894 -0.1065256 0.3038394 0.3051018 0.3208270 0.3283947 0.3322458 0.3380033 0.3611188 0.3987617 0.4108795 0.4169301 0.4314902 0.4543127 0.4886117 0.5717863 0.5907712 0.5917299 0.6078303 0.6213060 0.6963544 0.7129193 0.7376126 0.7650288 0.8359772 0.8533492 0.8649938 0.8681834 0.8748668 0.8790884 0.8805045 0.8831356 0.8852644 0.8933714 0.8946908 0.9007615 0.9049509 0.9059896 0.9192489 0.9543293 0.9816203 0.9991938 1.0152673 1.0257291 1.0547807 1.0756557 1.0845284 1.1104120 1.1301315 1.1592451 1.2014102 1.2417163 1.2809368 1.3299468 1.3336411 1.3687954 1.4087084 1.4403820 1.4873668 1.5557095 1.6656762 1.6748331 1.7068236 1.7359466 1.7887959 1.8052388 1.8360138 1.8868840 1.9073219 1.9308288 1.9536724 1.9787813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8765.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6574.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3420.722 Mflops Seclr4(Backtransform (CPU)) : 0.020 1137.718 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.25000 0.44444 165 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418579 -3.2397620 -3.2385384 -3.2364500 -3.2160594 -3.2153050 -1.7019736 -1.6908142 -0.7911710 -0.7423464 -0.5323482 -0.5070126 -0.4969969 -0.4892086 -0.4478703 -0.3697424 -0.1834259 -0.1066556 0.3042266 0.3096733 0.3171424 0.3278474 0.3298360 0.3391464 0.3565329 0.4031460 0.4075993 0.4223743 0.4299476 0.4546185 0.4885498 0.5722665 0.5907708 0.5924631 0.6077397 0.6208143 0.6967445 0.7127744 0.7387263 0.7676086 0.8338071 0.8557746 0.8614662 0.8668695 0.8762360 0.8789027 0.8820354 0.8839782 0.8840521 0.8907146 0.8931462 0.9019568 0.9050015 0.9095518 0.9147883 0.9536135 0.9821870 0.9958073 1.0167605 1.0292714 1.0537715 1.0851069 1.0903274 1.1052273 1.1193635 1.1481900 1.1961696 1.2530135 1.2691234 1.3294866 1.3343966 1.3709470 1.4108483 1.4579226 1.4798147 1.5549236 1.6766010 1.7146210 1.7363360 1.7476380 1.7694709 1.7774085 1.8128570 1.8733886 1.9160381 1.9299465 1.9323614 1.9671016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 1113.757 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.30000 0.00000 166 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417358 -3.2393381 -3.2389758 -3.2365864 -3.2159948 -3.2153646 -1.7003258 -1.6910097 -0.7923176 -0.7540148 -0.5288608 -0.5104822 -0.4989615 -0.4900949 -0.4367715 -0.3716095 -0.1741703 -0.1072803 0.2908500 0.3043213 0.3240382 0.3336984 0.3449338 0.3501231 0.3646401 0.3857580 0.4074477 0.4215250 0.4292379 0.4533423 0.4971058 0.5607871 0.5841947 0.5869666 0.6032095 0.6167083 0.6934890 0.7042097 0.7326069 0.7514624 0.8397572 0.8605266 0.8681899 0.8686776 0.8698710 0.8773338 0.8809473 0.8829327 0.8844910 0.8937689 0.8972661 0.8991530 0.9017219 0.9095354 0.9323798 0.9477668 0.9745057 0.9962211 1.0153130 1.0317936 1.0456858 1.0587708 1.1076315 1.1084816 1.1659025 1.1856474 1.2576848 1.2712298 1.2844006 1.2908005 1.3418249 1.3447739 1.4080269 1.4368948 1.5000843 1.5291293 1.6162194 1.6291153 1.6939366 1.7144904 1.8124407 1.8819320 1.8856902 1.8917958 1.9264464 1.9557791 1.9877360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6151.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3400.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 2240.739 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.30000 0.11111 167 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417360 -3.2393387 -3.2389759 -3.2365865 -3.2159945 -3.2153651 -1.7003251 -1.6910104 -0.7923176 -0.7540159 -0.5289679 -0.5103081 -0.4989672 -0.4901274 -0.4367929 -0.3716246 -0.1740620 -0.1073719 0.2908379 0.3045636 0.3249136 0.3335515 0.3432048 0.3471231 0.3672391 0.3860190 0.4090466 0.4191792 0.4305027 0.4537982 0.4970150 0.5611264 0.5841696 0.5871671 0.6031094 0.6165123 0.6937933 0.7044132 0.7328836 0.7524268 0.8394229 0.8594350 0.8679015 0.8693451 0.8699331 0.8777427 0.8793754 0.8834785 0.8848175 0.8936341 0.8971730 0.8990146 0.9016864 0.9090451 0.9293631 0.9498081 0.9764866 0.9971635 1.0118380 1.0319285 1.0494452 1.0601107 1.0974224 1.1178665 1.1584233 1.1890470 1.2330682 1.2667837 1.2848168 1.3148133 1.3408477 1.3482543 1.4078249 1.4348212 1.5020156 1.5384976 1.6178668 1.6331478 1.6962697 1.7179573 1.8104703 1.8700799 1.8831362 1.8981607 1.9269514 1.9453211 1.9877955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8739.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6991.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3779.359 Mflops Seclr4(Backtransform (CPU)) : 0.010 2270.963 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.30000 0.22222 168 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417358 -3.2393383 -3.2389765 -3.2365865 -3.2159948 -3.2153650 -1.7003234 -1.6910123 -0.7923187 -0.7540196 -0.5292319 -0.5098723 -0.4989801 -0.4902129 -0.4368470 -0.3716630 -0.1737856 -0.1076061 0.2911557 0.3048692 0.3266039 0.3330360 0.3369064 0.3467775 0.3672641 0.3891041 0.4128642 0.4148826 0.4317197 0.4549736 0.4967922 0.5619881 0.5841117 0.5877058 0.6028671 0.6159265 0.6946246 0.7049826 0.7337120 0.7549016 0.8383139 0.8580974 0.8663738 0.8695952 0.8714025 0.8778017 0.8788214 0.8836671 0.8850862 0.8932272 0.8969578 0.8981803 0.9026336 0.9081416 0.9247978 0.9526700 0.9797939 1.0001983 1.0057831 1.0329671 1.0561770 1.0634550 1.0894280 1.1253638 1.1450200 1.1845506 1.2066968 1.2573639 1.2933178 1.3229292 1.3385820 1.3703152 1.4095118 1.4334731 1.5003961 1.5593269 1.6290197 1.6428346 1.7051004 1.7278380 1.8056909 1.8469464 1.8716427 1.9073242 1.9120735 1.9457034 1.9744673 1.9995855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8636.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6909.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3838.643 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.15000 0.30000 0.33333 169 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417361 -3.2393382 -3.2389764 -3.2365859 -3.2159938 -3.2153656 -1.7003213 -1.6910145 -0.7923188 -0.7540231 -0.5295199 -0.5093830 -0.4989943 -0.4903164 -0.4369073 -0.3717067 -0.1734680 -0.1078757 0.2923628 0.3041794 0.3256359 0.3329485 0.3342569 0.3477450 0.3633004 0.3942165 0.4099212 0.4183628 0.4310821 0.4563331 0.4965501 0.5629579 0.5840566 0.5884122 0.6026237 0.6151034 0.6956374 0.7056907 0.7348496 0.7577638 0.8363736 0.8579436 0.8644992 0.8679759 0.8731114 0.8774221 0.8807254 0.8844089 0.8849634 0.8924887 0.8940899 0.8993027 0.9040687 0.9090669 0.9213619 0.9526841 0.9820790 0.9992935 1.0063744 1.0367511 1.0589468 1.0677088 1.0887814 1.1288961 1.1312899 1.1653264 1.1946656 1.2588245 1.2923686 1.3229065 1.3363293 1.3873519 1.4186153 1.4406034 1.4938635 1.5687741 1.6524742 1.6635766 1.7222716 1.7413776 1.7975293 1.8167506 1.8496951 1.8889471 1.9207157 1.9470390 1.9551334 1.9781285 1.9984014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6613.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3280.899 Mflops Seclr4(Backtransform (CPU)) : 0.010 2310.353 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.15000 0.30000 0.44444 170 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417364 -3.2393384 -3.2389778 -3.2365864 -3.2159945 -3.2153667 -1.7003199 -1.6910160 -0.7923188 -0.7540268 -0.5297023 -0.5090670 -0.4990034 -0.4903882 -0.4369469 -0.3717360 -0.1732591 -0.1080544 0.2941883 0.3023027 0.3236022 0.3332329 0.3348243 0.3491220 0.3593787 0.3984685 0.4060375 0.4237263 0.4283235 0.4572353 0.4963882 0.5635799 0.5840145 0.5889296 0.6024683 0.6144572 0.6963133 0.7061969 0.7357105 0.7596625 0.8346431 0.8586857 0.8630991 0.8658950 0.8740212 0.8771449 0.8825124 0.8838831 0.8854927 0.8902679 0.8927762 0.8999826 0.9042755 0.9120423 0.9180582 0.9505339 0.9840091 0.9963477 1.0098155 1.0418327 1.0562531 1.0714566 1.0965163 1.1136698 1.1318818 1.1530124 1.1885200 1.2648447 1.2864860 1.3234889 1.3349623 1.3901543 1.4247991 1.4605365 1.4818169 1.5685581 1.6602928 1.7076845 1.7421101 1.7566623 1.7713323 1.7877524 1.8383232 1.8678960 1.9256435 1.9317897 1.9623228 1.9704391 1.9852811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6807.649 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6006.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3166.348 Mflops Seclr4(Backtransform (CPU)) : 0.020 1115.454 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.15000 0.35000 0.00000 171 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2415499 -3.2394175 -3.2389106 -3.2367840 -3.2159204 -3.2154345 -1.6986176 -1.6914027 -0.7928163 -0.7647150 -0.5253119 -0.5108966 -0.5012727 -0.4923864 -0.4263814 -0.3756096 -0.1633135 -0.1099322 0.2845913 0.2986131 0.3280829 0.3389030 0.3449501 0.3561987 0.3646078 0.3883552 0.4128599 0.4216724 0.4291854 0.4523752 0.5057481 0.5515780 0.5778468 0.5848751 0.5976362 0.6098160 0.6912846 0.6974825 0.7335033 0.7465978 0.8413696 0.8641539 0.8664573 0.8671105 0.8677869 0.8789463 0.8817519 0.8837127 0.8854575 0.8916075 0.8977883 0.8992632 0.9016673 0.9101568 0.9347284 0.9404488 0.9741915 0.9852843 1.0165362 1.0227148 1.0574295 1.0657269 1.1127420 1.1157619 1.1623529 1.2039762 1.2476555 1.2826210 1.2898462 1.3185624 1.3411671 1.3520020 1.4147469 1.4283037 1.5041432 1.5542464 1.5973922 1.6284247 1.7105096 1.7280246 1.8183484 1.8463539 1.8821697 1.9052838 1.9334447 1.9752263 1.9837823 1.9908866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8611.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6078.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3131.407 Mflops Seclr4(Backtransform (CPU)) : 0.010 2248.666 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.15000 0.35000 0.11111 172 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2415497 -3.2394178 -3.2389103 -3.2367848 -3.2159200 -3.2154345 -1.6986170 -1.6914032 -0.7928183 -0.7647183 -0.5254004 -0.5107378 -0.5012841 -0.4923866 -0.4264225 -0.3756563 -0.1631629 -0.1100100 0.2837039 0.2982954 0.3293818 0.3378907 0.3426398 0.3596261 0.3650183 0.3879425 0.4135180 0.4190707 0.4303728 0.4529321 0.5056560 0.5519228 0.5778301 0.5850104 0.5975296 0.6096299 0.6914683 0.6978170 0.7333677 0.7475929 0.8410857 0.8627815 0.8648081 0.8679504 0.8696565 0.8790517 0.8804816 0.8840074 0.8855556 0.8916440 0.8979065 0.8985572 0.9018183 0.9099234 0.9298506 0.9458517 0.9749702 0.9873346 1.0112116 1.0274541 1.0569608 1.0674227 1.1043282 1.1226966 1.1581174 1.2011738 1.2353583 1.2652292 1.3078538 1.3258654 1.3399164 1.3574390 1.4157748 1.4289751 1.5108924 1.5554125 1.6039954 1.6301453 1.7104433 1.7302407 1.8153892 1.8439011 1.8848689 1.9010844 1.9237503 1.9728810 1.9841116 1.9920905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3475.302 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.031 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.35000 0.22222 173 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2415499 -3.2394180 -3.2389105 -3.2367852 -3.2159208 -3.2154351 -1.6986158 -1.6914048 -0.7928237 -0.7647246 -0.5256179 -0.5103407 -0.5013110 -0.4923905 -0.4265268 -0.3757748 -0.1627788 -0.1102103 0.2821770 0.2963314 0.3324816 0.3359629 0.3412072 0.3623587 0.3666851 0.3880757 0.4133439 0.4160353 0.4313735 0.4543345 0.5054399 0.5527904 0.5777908 0.5853907 0.5972880 0.6091170 0.6920158 0.6986841 0.7333250 0.7497602 0.8402507 0.8610745 0.8632785 0.8681759 0.8717022 0.8781370 0.8799550 0.8845767 0.8856984 0.8915444 0.8966545 0.8981224 0.9025264 0.9101054 0.9253695 0.9511364 0.9771855 0.9929998 1.0046667 1.0324843 1.0565709 1.0710534 1.0957123 1.1286593 1.1483581 1.1869255 1.2133437 1.2625956 1.3122501 1.3291226 1.3372383 1.3833761 1.4194193 1.4309105 1.5187608 1.5649670 1.6210880 1.6362467 1.7134020 1.7363224 1.8084849 1.8358061 1.8765148 1.8969521 1.9072505 1.9690071 1.9793634 1.9867961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8739.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6991.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.010 2296.770 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.35000 0.33333 174 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2415503 -3.2394193 -3.2389105 -3.2367856 -3.2159208 -3.2154356 -1.6986142 -1.6914065 -0.7928288 -0.7647325 -0.5258530 -0.5098971 -0.5013412 -0.4923988 -0.4266452 -0.3759102 -0.1623368 -0.1104436 0.2816403 0.2923796 0.3343034 0.3377348 0.3406318 0.3629246 0.3667048 0.3905127 0.4081140 0.4188001 0.4306736 0.4559191 0.5052013 0.5537572 0.5777388 0.5858992 0.5970376 0.6084254 0.6927652 0.6996823 0.7336511 0.7517071 0.8393264 0.8602417 0.8615428 0.8686084 0.8722442 0.8766445 0.8815827 0.8851081 0.8860113 0.8912119 0.8942923 0.8985874 0.9030311 0.9113175 0.9233946 0.9515906 0.9813567 0.9977405 1.0009884 1.0367151 1.0578968 1.0718866 1.0930412 1.1296035 1.1387531 1.1648901 1.2007901 1.2651022 1.3139393 1.3247691 1.3348421 1.4041132 1.4266188 1.4420838 1.5147474 1.5771839 1.6379408 1.6597229 1.7230333 1.7451850 1.7990746 1.8137227 1.8585391 1.8816277 1.9079570 1.9497975 1.9706802 1.9785044 1.9916484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5775.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 2349.173 Mflops Seclr4(Backtransform (CPU)) : 0.010 2283.226 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.15000 0.35000 0.44444 175 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2415508 -3.2394193 -3.2389103 -3.2367853 -3.2159206 -3.2154354 -1.6986131 -1.6914076 -0.7928311 -0.7647363 -0.5260004 -0.5096111 -0.5013608 -0.4924060 -0.4267221 -0.3759978 -0.1620450 -0.1105995 0.2825674 0.2883814 0.3353639 0.3400727 0.3403072 0.3633846 0.3651141 0.3935205 0.4039495 0.4220206 0.4286991 0.4569564 0.5050488 0.5543826 0.5777008 0.5862829 0.5968863 0.6079105 0.6933224 0.7003590 0.7340564 0.7526635 0.8389700 0.8601966 0.8602427 0.8690391 0.8719023 0.8762429 0.8834455 0.8846297 0.8877075 0.8902870 0.8924837 0.8988088 0.9032367 0.9130585 0.9234401 0.9489768 0.9861473 0.9942079 1.0048981 1.0402670 1.0610841 1.0675638 1.0981605 1.1196131 1.1359765 1.1531140 1.1946568 1.2675843 1.3148515 1.3209383 1.3334337 1.4082145 1.4308774 1.4648445 1.5032723 1.5804283 1.6479853 1.6979319 1.7331656 1.7581754 1.7738131 1.7893448 1.8547236 1.8656469 1.9028741 1.9450373 1.9536147 1.9721460 1.9973387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7447.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4484.261 Mflops Seclr4(Backtransform (CPU)) : 0.010 2210.621 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.15000 0.40000 0.00000 176 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2413049 -3.2398517 -3.2384878 -3.2370412 -3.2158417 -3.2155118 -1.6969472 -1.6920258 -0.7922957 -0.7739218 -0.5211934 -0.5100712 -0.5037652 -0.4954204 -0.4164787 -0.3816596 -0.1518063 -0.1145046 0.2798003 0.2914157 0.3314291 0.3382158 0.3469698 0.3549320 0.3795026 0.3926282 0.4167831 0.4226156 0.4269759 0.4491207 0.5142326 0.5432250 0.5732994 0.5827337 0.5921106 0.6025672 0.6899054 0.6934273 0.7354472 0.7432076 0.8431985 0.8585736 0.8661555 0.8662397 0.8710544 0.8799752 0.8815963 0.8835880 0.8868270 0.8896805 0.8982321 0.8992320 0.9017997 0.9100879 0.9328344 0.9350602 0.9761656 0.9793524 1.0119541 1.0144634 1.0715787 1.0744691 1.1099941 1.1167160 1.1637862 1.2052495 1.2574175 1.2852809 1.2944585 1.3356066 1.3539734 1.3603048 1.4190941 1.4212912 1.5071027 1.5823173 1.5879339 1.6315606 1.7165845 1.7393289 1.7778540 1.8380811 1.8633093 1.8895090 1.9229703 1.9726216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6909.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3948.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 2227.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.40000 0.11111 177 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2413035 -3.2398525 -3.2384874 -3.2370404 -3.2158411 -3.2155105 -1.6969468 -1.6920261 -0.7922980 -0.7739236 -0.5212618 -0.5099395 -0.5037759 -0.4953917 -0.4165367 -0.3817231 -0.1516461 -0.1145370 0.2783150 0.2901098 0.3331146 0.3381608 0.3466970 0.3580058 0.3793974 0.3922444 0.4159365 0.4203887 0.4285119 0.4494401 0.5141966 0.5435177 0.5732853 0.5828226 0.5920642 0.6025075 0.6898339 0.6936349 0.7350593 0.7440717 0.8431826 0.8585012 0.8650901 0.8664425 0.8724035 0.8801645 0.8810278 0.8841899 0.8864540 0.8897650 0.8981552 0.8989629 0.9019038 0.9102479 0.9284704 0.9412697 0.9755261 0.9825686 1.0082751 1.0176381 1.0699372 1.0764478 1.1056943 1.1196370 1.1597195 1.1985538 1.2526258 1.2678896 1.3079477 1.3366148 1.3545407 1.3702075 1.4156569 1.4297732 1.5139318 1.5805569 1.5964603 1.6334481 1.7144524 1.7404839 1.7771638 1.8339125 1.8685014 1.8861776 1.9114738 1.9739991 1.9997622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8791.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3606.762 Mflops Seclr4(Backtransform (CPU)) : 0.020 1127.002 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.40000 0.22222 178 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2413040 -3.2398527 -3.2384884 -3.2370411 -3.2158414 -3.2155115 -1.6969460 -1.6920271 -0.7923065 -0.7739325 -0.5214287 -0.5096125 -0.5038026 -0.4953217 -0.4166854 -0.3818851 -0.1512384 -0.1146223 0.2754307 0.2861872 0.3375435 0.3390513 0.3465390 0.3635898 0.3794184 0.3914696 0.4119812 0.4188930 0.4297127 0.4502689 0.5141015 0.5442475 0.5732384 0.5830687 0.5919545 0.6023091 0.6896991 0.6941503 0.7345444 0.7456296 0.8431354 0.8582542 0.8631644 0.8661216 0.8738246 0.8787025 0.8812792 0.8852237 0.8863662 0.8898142 0.8969655 0.8987199 0.9019221 0.9105236 0.9262257 0.9480693 0.9756070 0.9887951 1.0044596 1.0202463 1.0665482 1.0798936 1.0995156 1.1232293 1.1495423 1.1800334 1.2342294 1.2687143 1.3091122 1.3312760 1.3586982 1.3970614 1.4164538 1.4396235 1.5300779 1.5821549 1.6150169 1.6387059 1.7122072 1.7424933 1.7746420 1.8257224 1.8706237 1.8793001 1.8912699 1.9643329 1.9810269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5895.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5585.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 2620.267 Mflops Seclr4(Backtransform (CPU)) : 0.010 2288.880 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.15000 0.40000 0.33333 179 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2413041 -3.2398537 -3.2384878 -3.2370418 -3.2158424 -3.2155118 -1.6969449 -1.6920284 -0.7923155 -0.7739418 -0.5216079 -0.5092503 -0.5038296 -0.4952448 -0.4168544 -0.3820695 -0.1507691 -0.1147254 0.2734076 0.2810424 0.3407472 0.3430116 0.3465902 0.3670415 0.3808635 0.3909578 0.4062130 0.4193788 0.4292865 0.4512925 0.5140065 0.5450600 0.5731728 0.5833793 0.5918836 0.6020127 0.6896755 0.6947616 0.7344217 0.7466206 0.8434963 0.8579270 0.8616075 0.8661591 0.8743526 0.8767696 0.8827310 0.8855005 0.8874102 0.8898578 0.8950025 0.8987049 0.9017325 0.9112093 0.9273746 0.9510140 0.9788097 0.9940390 1.0017784 1.0222095 1.0651528 1.0795099 1.0975538 1.1240085 1.1384623 1.1588050 1.2221674 1.2719111 1.3074075 1.3264088 1.3579100 1.4181481 1.4218963 1.4542668 1.5384387 1.5913560 1.6326866 1.6553398 1.7167894 1.7430726 1.7717322 1.8071716 1.8576958 1.8656863 1.8880512 1.9477789 1.9629282 1.9959853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6151.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3242.414 Mflops Seclr4(Backtransform (CPU)) : 0.020 1133.247 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.15000 0.40000 0.44444 180 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2413044 -3.2398540 -3.2384869 -3.2370416 -3.2158417 -3.2155115 -1.6969442 -1.6920291 -0.7923195 -0.7739478 -0.5217194 -0.5090186 -0.5038451 -0.4951959 -0.4169648 -0.3821897 -0.1504592 -0.1147960 0.2732805 0.2768087 0.3426142 0.3454630 0.3475088 0.3675164 0.3835777 0.3906343 0.4017144 0.4205645 0.4280004 0.4520041 0.5139511 0.5455874 0.5731235 0.5835974 0.5918765 0.6017844 0.6897259 0.6951879 0.7345382 0.7468893 0.8441556 0.8577968 0.8607389 0.8663552 0.8743354 0.8760036 0.8844568 0.8852396 0.8895049 0.8900382 0.8928733 0.8988405 0.9017654 0.9116980 0.9304755 0.9495002 0.9852274 0.9916839 1.0028438 1.0239084 1.0680830 1.0743298 1.1003337 1.1191418 1.1313642 1.1480978 1.2167221 1.2735696 1.3066276 1.3236502 1.3564829 1.4216669 1.4278597 1.4741096 1.5335450 1.5995842 1.6418146 1.6819001 1.7267316 1.7473746 1.7658441 1.7786649 1.8408215 1.8623976 1.8857770 1.9430879 1.9525530 1.9761412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 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) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5775.051 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2100.019 Mflops Seclr4(Backtransform (CPU)) : 0.010 2206.263 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.15000 0.45000 0.00000 181 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410025 -3.2402678 -3.2380800 -3.2373476 -3.2157591 -3.2155920 -1.6953968 -1.6929020 -0.7903877 -0.7813190 -0.5169164 -0.5099659 -0.5047921 -0.4989283 -0.4069339 -0.3892207 -0.1404426 -0.1212343 0.2779822 0.2845129 0.3338383 0.3366214 0.3499413 0.3532033 0.3934124 0.3974221 0.4175138 0.4233160 0.4270689 0.4427125 0.5220850 0.5358884 0.5719275 0.5788897 0.5897476 0.5961815 0.6896283 0.6912248 0.7374384 0.7409229 0.8456623 0.8531435 0.8653091 0.8654210 0.8749634 0.8796592 0.8817069 0.8832819 0.8878527 0.8885672 0.8988971 0.8996518 0.9027895 0.9085040 0.9295980 0.9337491 0.9770763 0.9777466 1.0052701 1.0102831 1.0831941 1.0852249 1.1043138 1.1120625 1.1696170 1.1921135 1.2784500 1.2932910 1.2970977 1.3318819 1.3679285 1.3730080 1.4101741 1.4125031 1.5291476 1.5927009 1.6015433 1.6326733 1.7125237 1.7172453 1.7644034 1.8233063 1.8469362 1.8722211 1.9287197 1.9616709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5843.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 1947.911 Mflops Seclr4(Backtransform (CPU)) : 0.010 2223.721 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.15000 0.45000 0.11111 182 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2410031 -3.2402685 -3.2380797 -3.2373476 -3.2157589 -3.2155918 -1.6953966 -1.6929022 -0.7903902 -0.7813226 -0.5169632 -0.5099228 -0.5047480 -0.4988751 -0.4070043 -0.3892930 -0.1403039 -0.1212041 0.2761053 0.2826113 0.3359566 0.3383614 0.3500950 0.3549359 0.3927966 0.3975734 0.4160474 0.4235763 0.4268343 0.4424971 0.5221286 0.5361039 0.5718915 0.5788690 0.5898268 0.5962448 0.6893609 0.6911738 0.7370952 0.7414284 0.8458391 0.8535196 0.8647412 0.8652679 0.8754139 0.8794734 0.8818410 0.8838665 0.8875144 0.8885640 0.8984345 0.8997044 0.9024572 0.9085177 0.9288137 0.9368383 0.9765914 0.9807426 1.0045424 1.0102717 1.0822667 1.0856989 1.1030363 1.1123620 1.1646043 1.1856567 1.2752207 1.2817923 1.3001033 1.3292910 1.3733165 1.3838312 1.4075989 1.4245887 1.5337336 1.5955307 1.6065798 1.6336149 1.7093462 1.7192783 1.7625274 1.8180767 1.8502442 1.8716928 1.9185847 1.9573993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5290.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2074.686 Mflops Seclr4(Backtransform (CPU)) : 0.010 2258.435 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.15000 0.45000 0.22222 183 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2410027 -3.2402694 -3.2380794 -3.2373476 -3.2157591 -3.2155924 -1.6953962 -1.6929027 -0.7903992 -0.7813312 -0.5170769 -0.5098224 -0.5046301 -0.4987426 -0.4071820 -0.3894764 -0.1399506 -0.1211296 0.2721955 0.2779376 0.3413032 0.3417537 0.3507877 0.3592767 0.3915095 0.3977439 0.4129567 0.4226325 0.4268949 0.4420014 0.5222436 0.5366475 0.5717948 0.5788242 0.5900499 0.5963869 0.6887492 0.6910717 0.7366279 0.7421773 0.8465378 0.8542266 0.8634190 0.8647088 0.8760427 0.8783745 0.8828489 0.8852148 0.8872191 0.8887895 0.8978422 0.8996931 0.9017980 0.9085334 0.9299168 0.9427908 0.9771375 0.9858870 1.0036754 1.0097565 1.0776116 1.0868881 1.1010217 1.1144128 1.1518466 1.1688186 1.2596503 1.2824314 1.2981219 1.3209822 1.3798355 1.4016231 1.4168858 1.4430322 1.5476199 1.6028801 1.6209814 1.6366256 1.7060711 1.7225319 1.7548981 1.8050165 1.8549461 1.8715396 1.8975240 1.9419024 1.9937931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7158.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6710.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3253.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 2280.653 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.15000 0.45000 0.33333 184 MATRIX SIZE 1024 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2410039 -3.2402699 -3.2380807 -3.2373481 -3.2157595 -3.2155920 -1.6953957 -1.6929033 -0.7904094 -0.7813421 -0.5171988 -0.5097229 -0.5044855 -0.4985941 -0.4073850 -0.3896854 -0.1395448 -0.1210484 0.2688377 0.2727949 0.3447997 0.3465070 0.3525707 0.3639807 0.3906391 0.3976016 0.4093953 0.4212366 0.4265659 0.4415998 0.5223822 0.5372609 0.5716753 0.5787825 0.5903428 0.5964990 0.6881395 0.6910083 0.7363965 0.7424487 0.8477106 0.8549806 0.8620503 0.8640331 0.8758906 0.8769969 0.8844037 0.8860631 0.8878960 0.8891849 0.8962798 0.8998018 0.9010646 0.9083304 0.9340071 0.9483638 0.9783354 0.9897536 1.0031169 1.0098456 1.0736111 1.0832097 1.1027076 1.1167196 1.1372132 1.1498828 1.2496497 1.2835762 1.2955626 1.3149338 1.3807172 1.4064576 1.4386087 1.4602431 1.5643530 1.6142031 1.6373548 1.6448272 1.7107197 1.7264808 1.7418361 1.7862111 1.8485886 1.8640192 1.8864018 1.9279720 1.9744958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8817.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6224.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3359.015 Mflops Seclr4(Backtransform (CPU)) : 0.010 2284.394 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.45000 0.44444 185 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2410039 -3.2402687 -3.2380797 -3.2373479 -3.2157597 -3.2155921 -1.6953954 -1.6929037 -0.7904164 -0.7813492 -0.5172746 -0.5096649 -0.5043858 -0.4984984 -0.4075166 -0.3898213 -0.1392775 -0.1209973 0.2674831 0.2691338 0.3467159 0.3484619 0.3551861 0.3667356 0.3908222 0.3970708 0.4067298 0.4207197 0.4257234 0.4414696 0.5224774 0.5376605 0.5715971 0.5787562 0.5905658 0.5965493 0.6877906 0.6909824 0.7363371 0.7423727 0.8488144 0.8553616 0.8611549 0.8636556 0.8758243 0.8762475 0.8855209 0.8859840 0.8893916 0.8900895 0.8950323 0.8995500 0.9009610 0.9083838 0.9391383 0.9502476 0.9821968 0.9879950 1.0032126 1.0108420 1.0740499 1.0781186 1.1044507 1.1163933 1.1269765 1.1395785 1.2452135 1.2837853 1.2942974 1.3119660 1.3803202 1.4085106 1.4483242 1.4741791 1.5718267 1.6274714 1.6424035 1.6584112 1.7232737 1.7299613 1.7352693 1.7647812 1.8307357 1.8475117 1.8941637 1.9266430 1.9627462 1.9835504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6132.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 2957.704 Mflops Seclr4(Backtransform (CPU)) : 0.010 2210.621 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.15000 0.50000 0.00000 186 MATRIX SIZE 1014 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2406552 -3.2406552 -3.2376959 -3.2376959 -3.2156755 -3.2156755 -1.6940331 -1.6940331 -0.7867918 -0.7867918 -0.5128917 -0.5128917 -0.5024179 -0.5024179 -0.3977766 -0.3977766 -0.1300248 -0.1300248 0.2796652 0.2796652 0.3353899 0.3353899 0.3518138 0.3518138 0.3995972 0.3995972 0.4191880 0.4191880 0.4344110 0.4344110 0.5291300 0.5291300 0.5742187 0.5742187 0.5916068 0.5916068 0.6900948 0.6900948 0.7391830 0.7391830 0.8488847 0.8488847 0.8651423 0.8651423 0.8777698 0.8777698 0.8825593 0.8825593 0.8883691 0.8883691 0.8995022 0.8995022 0.9054412 0.9054412 0.9310520 0.9310520 0.9772995 0.9772995 1.0058918 1.0058918 1.0898085 1.0898085 1.1045595 1.1045595 1.1791643 1.1791643 1.2878735 1.2878735 1.3195824 1.3195824 1.3750198 1.3750198 1.4046372 1.4046372 1.5665575 1.5665575 1.6251824 1.6251824 1.7030146 1.7030146 1.7866903 1.7866903 1.8583603 1.8583603 1.9453201 1.9453201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3585.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 2219.350 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.50000 0.11111 187 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2406552 -3.2406552 -3.2376966 -3.2376966 -3.2156750 -3.2156750 -1.6940331 -1.6940331 -0.7867954 -0.7867954 -0.5129121 -0.5129121 -0.5023490 -0.5023490 -0.3978509 -0.3978509 -0.1299323 -0.1299323 0.2776183 0.2776183 0.3377573 0.3377573 0.3525276 0.3525276 0.3989939 0.3989939 0.4194546 0.4194546 0.4336172 0.4336172 0.5292619 0.5292619 0.5741631 0.5741631 0.5917328 0.5917328 0.6898476 0.6898476 0.7392016 0.7392016 0.8492314 0.8492314 0.8647248 0.8647248 0.8778611 0.8778611 0.8830401 0.8830401 0.8882201 0.8882201 0.8992692 0.8992692 0.9053304 0.9053304 0.9322866 0.9322866 0.9785624 0.9785624 1.0054065 1.0054065 1.0895562 1.0895562 1.1040697 1.1040697 1.1733217 1.1733217 1.2861218 1.2861218 1.3118959 1.3118959 1.3844460 1.3844460 1.4109362 1.4109362 1.5704492 1.5704492 1.6278025 1.6278025 1.7025291 1.7025291 1.7832341 1.7832341 1.8592805 1.8592805 1.9367709 1.9367709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8895.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5618.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2156.490 Mflops Seclr4(Backtransform (CPU)) : 0.010 2245.641 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.15000 0.50000 0.22222 188 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2406555 -3.2406555 -3.2376968 -3.2376968 -3.2156754 -3.2156754 -1.6940331 -1.6940331 -0.7868047 -0.7868047 -0.5129615 -0.5129615 -0.5021758 -0.5021758 -0.3980398 -0.3980398 -0.1296986 -0.1296986 0.2730518 0.2730518 0.3427881 0.3427881 0.3548363 0.3548363 0.3974530 0.3974530 0.4201332 0.4201332 0.4314655 0.4314655 0.5296024 0.5296024 0.5740196 0.5740196 0.5920438 0.5920438 0.6892554 0.6892554 0.7391977 0.7391977 0.8502310 0.8502310 0.8637492 0.8637492 0.8775416 0.8775416 0.8843598 0.8843598 0.8881460 0.8881460 0.8986563 0.8986563 0.9048185 0.9048185 0.9361843 0.9361843 0.9812955 0.9812955 1.0046525 1.0046525 1.0860792 1.0860792 1.1056622 1.1056622 1.1583756 1.1583756 1.2808744 1.2808744 1.3034802 1.3034802 1.3921978 1.3921978 1.4317469 1.4317469 1.5822793 1.5822793 1.6347590 1.6347590 1.7027382 1.7027382 1.7716422 1.7716422 1.8615423 1.8615423 1.9175067 1.9175067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.1 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5930.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 2737.084 Mflops Seclr4(Backtransform (CPU)) : 0.010 2297.865 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.15000 0.50000 0.33333 189 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2406561 -3.2406561 -3.2376970 -3.2376970 -3.2156753 -3.2156753 -1.6940332 -1.6940332 -0.7868154 -0.7868154 -0.5130160 -0.5130160 -0.5019797 -0.5019797 -0.3982550 -0.3982550 -0.1294323 -0.1294323 0.2685957 0.2685957 0.3468884 0.3468884 0.3586708 0.3586708 0.3956091 0.3956091 0.4210268 0.4210268 0.4286690 0.4286690 0.5299952 0.5299952 0.5738658 0.5738658 0.5923902 0.5923902 0.6886679 0.6886679 0.7390831 0.7390831 0.8515565 0.8515565 0.8627455 0.8627455 0.8768561 0.8768561 0.8854965 0.8854965 0.8886788 0.8886788 0.8979771 0.8979771 0.9045668 0.9045668 0.9420020 0.9420020 0.9829566 0.9829566 1.0047319 1.0047319 1.0805451 1.0805451 1.1092391 1.1092391 1.1413572 1.1413572 1.2753944 1.2753944 1.2998477 1.2998477 1.3947249 1.3947249 1.4530602 1.4530602 1.6003371 1.6003371 1.6426981 1.6426981 1.7072696 1.7072696 1.7546906 1.7546906 1.8546539 1.8546539 1.9054541 1.9054541 1.9911201 1.9911201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.1 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6205.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3516.593 Mflops Seclr4(Backtransform (CPU)) : 0.010 2279.913 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.15000 0.50000 0.44444 190 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2406556 -3.2406556 -3.2376966 -3.2376966 -3.2156749 -3.2156749 -1.6940332 -1.6940332 -0.7868220 -0.7868220 -0.5130499 -0.5130499 -0.5018525 -0.5018525 -0.3983950 -0.3983950 -0.1292581 -0.1292581 0.2659843 0.2659843 0.3487841 0.3487841 0.3619169 0.3619169 0.3943080 0.3943080 0.4219110 0.4219110 0.4263914 0.4263914 0.5302533 0.5302533 0.5737701 0.5737701 0.5926187 0.5926187 0.6883126 0.6883126 0.7389436 0.7389436 0.8526730 0.8526730 0.8619906 0.8619906 0.8763185 0.8763185 0.8860466 0.8860466 0.8898423 0.8898423 0.8972107 0.8972107 0.9046703 0.9046703 0.9471015 0.9471015 0.9828203 0.9828203 1.0052517 1.0052517 1.0776934 1.0776934 1.1105041 1.1105041 1.1308791 1.1308791 1.2724346 1.2724346 1.2983718 1.2983718 1.3956161 1.3956161 1.4647665 1.4647665 1.6163658 1.6163658 1.6465977 1.6465977 1.7137776 1.7137776 1.7439877 1.7439877 1.8351677 1.8351677 1.9101323 1.9101323 1.9764068 1.9764068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 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) 70 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) : 0.1 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8509.561 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6006.749 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3094.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 2180.205 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.20000 0.00000 191 MATRIX SIZE 1007 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2420016 -3.2397447 -3.2385515 -3.2363059 -3.2160744 -3.2152872 -1.7022680 -1.6906635 -0.7913182 -0.7398975 -0.5350771 -0.5076906 -0.4983845 -0.4879974 -0.4473368 -0.3679271 -0.1855213 -0.1054005 0.3006737 0.3069411 0.3115843 0.3256536 0.3303141 0.3594603 0.3772287 0.3879691 0.3970750 0.4233429 0.4249497 0.4566041 0.4850280 0.5765192 0.5826752 0.5936944 0.6102518 0.6222580 0.6956794 0.7156091 0.7296000 0.7547373 0.8422960 0.8495393 0.8689926 0.8728835 0.8730526 0.8753363 0.8800694 0.8850828 0.8878589 0.8925989 0.8964117 0.8985596 0.9085230 0.9098597 0.9190971 0.9510211 0.9806183 1.0102999 1.0330896 1.0419307 1.0429731 1.0646974 1.0771964 1.0798473 1.1687373 1.1827507 1.2129385 1.2646953 1.2813645 1.3057119 1.3312871 1.3468507 1.3955824 1.4595490 1.4948299 1.4950174 1.6002374 1.6724805 1.6947474 1.7228424 1.7827130 1.7997304 1.8516925 1.8770906 1.9467128 1.9659576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 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) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6848.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5406.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 2107.167 Mflops Seclr4(Backtransform (CPU)) : 0.010 2188.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.20000 0.11111 192 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2420016 -3.2397446 -3.2385521 -3.2363048 -3.2160756 -3.2152879 -1.7022673 -1.6906646 -0.7913166 -0.7398959 -0.5352093 -0.5075027 -0.4983925 -0.4880672 -0.4473301 -0.3678746 -0.1855175 -0.1054583 0.3013887 0.3063693 0.3124169 0.3257673 0.3308453 0.3556229 0.3713674 0.3933224 0.4006031 0.4196996 0.4282860 0.4561433 0.4850747 0.5765789 0.5832557 0.5936699 0.6102289 0.6223094 0.6956735 0.7150583 0.7298903 0.7560095 0.8434683 0.8478145 0.8699803 0.8722970 0.8725546 0.8763070 0.8796973 0.8845704 0.8878505 0.8925522 0.8974843 0.8986807 0.9068338 0.9099940 0.9182254 0.9507290 0.9830669 1.0117918 1.0270112 1.0326198 1.0521537 1.0721938 1.0725258 1.0837984 1.1597970 1.1928231 1.1994407 1.2466890 1.3031701 1.3062394 1.3372510 1.3453323 1.3945842 1.4409259 1.4962615 1.5176722 1.6059341 1.6763456 1.6910425 1.7324615 1.7726479 1.8054393 1.8525508 1.8803906 1.9365232 1.9485209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 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) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6827.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5689.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 2133.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 1092.269 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.20000 0.22222 193 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2420017 -3.2397439 -3.2385524 -3.2363049 -3.2160748 -3.2152888 -1.7022653 -1.6906670 -0.7913109 -0.7398930 -0.5355386 -0.5070260 -0.4984131 -0.4882477 -0.4473129 -0.3677411 -0.1855079 -0.1056044 0.3031778 0.3053901 0.3146879 0.3262084 0.3320194 0.3473420 0.3622730 0.4008929 0.4080231 0.4158441 0.4311576 0.4548970 0.4852093 0.5767278 0.5848266 0.5936072 0.6101638 0.6223668 0.6956681 0.7137155 0.7308648 0.7593941 0.8434773 0.8464446 0.8694749 0.8703733 0.8735580 0.8782918 0.8796861 0.8844150 0.8875341 0.8923089 0.8997014 0.8999773 0.9020808 0.9098663 0.9163605 0.9517135 0.9858512 1.0155779 1.0164862 1.0263015 1.0626768 1.0665133 1.0852229 1.0877274 1.1480906 1.1709844 1.2082023 1.2294683 1.2958184 1.3278544 1.3418569 1.3537454 1.3944911 1.4252223 1.4986453 1.5386389 1.6310646 1.6885800 1.6905329 1.7472378 1.7563550 1.8105275 1.8507559 1.8895091 1.9095069 1.9240095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8636.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6909.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3636.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 2253.117 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.20000 0.33333 194 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2420010 -3.2397450 -3.2385525 -3.2363057 -3.2160750 -3.2152897 -1.7022627 -1.6906697 -0.7913027 -0.7398916 -0.5359031 -0.5064849 -0.4984367 -0.4884636 -0.4472928 -0.3675898 -0.1854971 -0.1057713 0.3029070 0.3076992 0.3175462 0.3273280 0.3324848 0.3392224 0.3536582 0.4070414 0.4128592 0.4155934 0.4323049 0.4533113 0.4853851 0.5769043 0.5867481 0.5935165 0.6100989 0.6222426 0.6956561 0.7122168 0.7323376 0.7635853 0.8385637 0.8505846 0.8654995 0.8686825 0.8760505 0.8799633 0.8803574 0.8840044 0.8864424 0.8920322 0.8961526 0.9018562 0.9027160 0.9098657 0.9140094 0.9538692 0.9841805 1.0097640 1.0207559 1.0244872 1.0606262 1.0750154 1.0902456 1.0966015 1.1390270 1.1413870 1.2158177 1.2237355 1.2849879 1.3362807 1.3384755 1.3625606 1.3966759 1.4330900 1.5002664 1.5393553 1.6769910 1.7000135 1.7102279 1.7419667 1.7517689 1.8097743 1.8329789 1.8822666 1.9004797 1.9150916 1.9684249 1.9831330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8662.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6496.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3553.878 Mflops Seclr4(Backtransform (CPU)) : 0.010 2257.572 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.20000 0.44444 195 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2420001 -3.2397444 -3.2385542 -3.2363061 -3.2160745 -3.2152895 -1.7022610 -1.6906716 -0.7912974 -0.7398882 -0.5361357 -0.5061314 -0.4984511 -0.4886104 -0.4472788 -0.3674909 -0.1854897 -0.1058806 0.3020851 0.3112374 0.3194406 0.3291665 0.3294262 0.3364159 0.3475329 0.4105448 0.4113933 0.4205631 0.4319957 0.4521568 0.4855200 0.5770176 0.5880900 0.5934491 0.6100663 0.6220346 0.6956534 0.7112718 0.7335474 0.7666314 0.8350839 0.8552336 0.8607687 0.8672331 0.8777939 0.8805373 0.8810749 0.8846690 0.8856360 0.8906156 0.8929430 0.9032110 0.9063470 0.9097888 0.9108536 0.9545789 0.9825112 1.0062403 1.0252859 1.0253809 1.0563390 1.0904906 1.0913561 1.1023302 1.1167046 1.1341743 1.2079007 1.2360422 1.2746751 1.3365111 1.3387332 1.3627307 1.3966885 1.4516459 1.5007721 1.5322488 1.7166893 1.7177807 1.7321693 1.7411318 1.7470940 1.7937847 1.8030087 1.8649474 1.9075112 1.9270094 1.9437546 1.9615671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8662.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6114.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 2828.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 1115.959 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.25000 0.00000 196 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2420208 -3.2393083 -3.2390051 -3.2363018 -3.2160236 -3.2153354 -1.7008283 -1.6906556 -0.7929191 -0.7502389 -0.5354480 -0.5102004 -0.5009293 -0.4889462 -0.4355765 -0.3666375 -0.1777598 -0.1053837 0.2983243 0.3026857 0.3114213 0.3328073 0.3393358 0.3504544 0.3729427 0.3891284 0.4014775 0.4249327 0.4290016 0.4576543 0.4904560 0.5685710 0.5782850 0.5891716 0.6076269 0.6169842 0.6954101 0.7036684 0.7214638 0.7471265 0.8456517 0.8536605 0.8670178 0.8719045 0.8730229 0.8748979 0.8817115 0.8851477 0.8874022 0.8936335 0.8970639 0.8972621 0.9080708 0.9081855 0.9205067 0.9469303 0.9787121 1.0158624 1.0272956 1.0477731 1.0495367 1.0655495 1.0866688 1.0911511 1.1781944 1.1852421 1.2339383 1.2674556 1.2848880 1.3029512 1.3276464 1.3569857 1.3889615 1.4542250 1.4987517 1.5066204 1.6160014 1.6948277 1.7044074 1.7045147 1.7990977 1.8082598 1.8803480 1.8804944 1.9508311 1.9706185 1.9859891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6535.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3669.047 Mflops Seclr4(Backtransform (CPU)) : 0.010 2240.739 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.25000 0.11111 197 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420206 -3.2393083 -3.2390052 -3.2363022 -3.2160242 -3.2153358 -1.7008276 -1.6906565 -0.7929190 -0.7502392 -0.5355737 -0.5100200 -0.5009386 -0.4889906 -0.4355709 -0.3666336 -0.1776922 -0.1054717 0.2972348 0.3040693 0.3126909 0.3328200 0.3392187 0.3474022 0.3687825 0.3931316 0.4042884 0.4222327 0.4309550 0.4573021 0.4904689 0.5688893 0.5786091 0.5891470 0.6075849 0.6169915 0.6954491 0.7035278 0.7216623 0.7482844 0.8453958 0.8524972 0.8682672 0.8710472 0.8726469 0.8756581 0.8812040 0.8849207 0.8874047 0.8929375 0.8976973 0.8982958 0.9059402 0.9087852 0.9191959 0.9477379 0.9820095 1.0162816 1.0239162 1.0389217 1.0572322 1.0703073 1.0807811 1.0980740 1.1663017 1.1941065 1.2187268 1.2495770 1.3003444 1.3139029 1.3348624 1.3558533 1.3876202 1.4402620 1.5017159 1.5241843 1.6191989 1.6888394 1.7071745 1.7162033 1.7940395 1.8084011 1.8801074 1.8848728 1.9408203 1.9527254 1.9899457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8713.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6151.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2248.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 2266.495 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.25000 0.22222 198 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420205 -3.2393079 -3.2390058 -3.2363016 -3.2160236 -3.2153368 -1.7008257 -1.6906586 -0.7929167 -0.7502374 -0.5358855 -0.5095664 -0.5009611 -0.4891051 -0.4355561 -0.3666231 -0.1775196 -0.1056960 0.2958849 0.3068077 0.3155796 0.3328981 0.3371548 0.3427749 0.3606311 0.4005159 0.4104057 0.4182471 0.4327604 0.4563797 0.4905185 0.5696152 0.5795627 0.5890878 0.6074896 0.6169300 0.6955623 0.7031747 0.7223084 0.7512797 0.8431301 0.8524784 0.8679941 0.8712330 0.8722147 0.8773225 0.8807726 0.8845584 0.8868715 0.8921219 0.8984023 0.9001585 0.9027028 0.9088441 0.9172014 0.9503657 0.9865102 1.0155032 1.0208839 1.0321536 1.0639684 1.0713052 1.0842901 1.1061987 1.1515245 1.1780629 1.2118135 1.2370803 1.2987122 1.3248667 1.3529354 1.3647256 1.3866651 1.4267826 1.5018413 1.5489543 1.6357202 1.6887259 1.7166666 1.7308999 1.7849233 1.8066407 1.8727554 1.8949347 1.9210296 1.9280358 1.9841463 1.9961021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5826.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 2330.605 Mflops Seclr4(Backtransform (CPU)) : 0.010 2296.770 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.25000 0.33333 199 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420206 -3.2393077 -3.2390063 -3.2363020 -3.2160238 -3.2153372 -1.7008235 -1.6906610 -0.7929143 -0.7502353 -0.5362296 -0.5090556 -0.5009863 -0.4892416 -0.4355396 -0.3666112 -0.1773217 -0.1059532 0.2954177 0.3100337 0.3182555 0.3313505 0.3334022 0.3423599 0.3520902 0.4070195 0.4148906 0.4170597 0.4327450 0.4552719 0.4905904 0.5702994 0.5809096 0.5890083 0.6073883 0.6166809 0.6957235 0.7027824 0.7233141 0.7548393 0.8389224 0.8550003 0.8656645 0.8681188 0.8753053 0.8784480 0.8810946 0.8847817 0.8859614 0.8912142 0.8953117 0.9017838 0.9043800 0.9085814 0.9151940 0.9528289 0.9848308 1.0176622 1.0183116 1.0337075 1.0594879 1.0790172 1.0939010 1.1126621 1.1361908 1.1500982 1.2080290 1.2391201 1.2911314 1.3298401 1.3501518 1.3737271 1.3956347 1.4367255 1.5001688 1.5521466 1.6741202 1.6971812 1.7345934 1.7391395 1.7746974 1.8047528 1.8489472 1.8875986 1.9072955 1.9219912 1.9682927 1.9823544 1.9913024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5274.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2099.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 2305.821 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.25000 0.44444 200 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420203 -3.2393073 -3.2390074 -3.2363025 -3.2160233 -3.2153371 -1.7008220 -1.6906626 -0.7929118 -0.7502333 -0.5364489 -0.5087246 -0.5010026 -0.4893338 -0.4355278 -0.3666034 -0.1771914 -0.1061225 0.2955582 0.3130323 0.3182652 0.3285894 0.3342915 0.3430016 0.3454105 0.4106597 0.4129670 0.4224085 0.4310911 0.4545224 0.4906448 0.5706724 0.5819368 0.5889487 0.6073336 0.6164049 0.6958404 0.7025423 0.7241424 0.7572695 0.8359229 0.8583074 0.8638965 0.8645716 0.8774633 0.8786795 0.8817814 0.8845769 0.8861033 0.8898293 0.8928119 0.9033117 0.9076621 0.9088403 0.9124632 0.9530957 0.9825128 1.0151593 1.0220390 1.0396728 1.0523744 1.0929278 1.1009109 1.1123098 1.1196370 1.1362773 1.2016185 1.2470472 1.2834303 1.3320064 1.3484202 1.3721052 1.3976573 1.4616169 1.4966217 1.5438169 1.7066165 1.7156783 1.7428712 1.7587606 1.7631921 1.7965924 1.8241114 1.8561486 1.9110291 1.9274862 1.9558832 1.9769280 1.9848725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8636.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7403.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3370.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 2253.117 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.30000 0.00000 201 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2419690 -3.2394621 -3.2388667 -3.2363682 -3.2159633 -3.2153919 -1.6992555 -1.6907743 -0.7942875 -0.7605953 -0.5339072 -0.5118382 -0.5033070 -0.4906832 -0.4247545 -0.3675757 -0.1684046 -0.1062150 0.2897746 0.2974410 0.3157887 0.3387981 0.3441876 0.3520475 0.3690417 0.3898593 0.4073278 0.4258476 0.4335851 0.4562812 0.4974420 0.5578831 0.5769777 0.5841522 0.6049960 0.6102836 0.6908253 0.6932499 0.7188636 0.7413813 0.8465074 0.8599709 0.8652143 0.8701105 0.8707019 0.8765534 0.8834189 0.8855302 0.8858188 0.8942273 0.8969473 0.8981561 0.9059894 0.9083108 0.9240827 0.9393618 0.9786875 1.0067763 1.0326062 1.0487738 1.0564756 1.0633700 1.0960932 1.1047061 1.1820386 1.1906045 1.2662624 1.2719822 1.2906417 1.2912441 1.3352791 1.3556746 1.3955333 1.4507443 1.5057820 1.5229917 1.6278587 1.6540664 1.7168435 1.7311801 1.8012940 1.8443820 1.8856254 1.8967468 1.9444278 1.9611246 1.9623277 1.9866282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8662.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6930.061 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3647.401 Mflops Seclr4(Backtransform (CPU)) : 0.010 2257.572 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.30000 0.11111 202 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419689 -3.2394626 -3.2388664 -3.2363687 -3.2159629 -3.2153918 -1.6992549 -1.6907749 -0.7942882 -0.7605955 -0.5340195 -0.5116730 -0.5033183 -0.4907026 -0.4247571 -0.3676016 -0.1682908 -0.1063086 0.2880408 0.2983796 0.3179881 0.3376738 0.3422644 0.3524737 0.3674689 0.3920074 0.4091907 0.4238064 0.4343426 0.4563130 0.4974052 0.5582638 0.5771884 0.5841334 0.6049240 0.6103073 0.6907764 0.6934343 0.7186359 0.7424329 0.8459083 0.8583144 0.8671934 0.8691194 0.8713843 0.8767673 0.8825992 0.8854533 0.8860125 0.8939501 0.8964277 0.8991938 0.9052175 0.9082007 0.9217629 0.9427942 0.9813625 1.0066848 1.0289520 1.0455069 1.0624190 1.0653444 1.0900870 1.1108370 1.1728188 1.1948140 1.2353274 1.2671247 1.2915481 1.3220780 1.3405928 1.3547363 1.3946204 1.4436681 1.5091059 1.5344589 1.6297626 1.6583411 1.7201603 1.7318888 1.8005219 1.8383540 1.8844630 1.8996747 1.9393398 1.9491344 1.9614186 1.9934186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8791.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3907.325 Mflops Seclr4(Backtransform (CPU)) : 0.010 2305.821 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.30000 0.22222 203 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419695 -3.2394628 -3.2388672 -3.2363681 -3.2159633 -3.2153930 -1.6992533 -1.6907767 -0.7942906 -0.7605958 -0.5342976 -0.5112601 -0.5033476 -0.4907552 -0.4247631 -0.3676672 -0.1680005 -0.1065481 0.2852932 0.2993883 0.3230808 0.3340152 0.3408097 0.3524986 0.3626767 0.3978614 0.4133402 0.4196679 0.4347480 0.4564685 0.4973166 0.5591865 0.5777953 0.5840826 0.6047771 0.6102768 0.6907889 0.6938322 0.7182596 0.7448515 0.8438400 0.8573572 0.8658766 0.8711517 0.8716586 0.8770866 0.8815608 0.8853671 0.8858724 0.8931339 0.8960240 0.8997166 0.9046446 0.9079232 0.9188184 0.9484598 0.9854449 1.0078945 1.0217912 1.0440417 1.0688161 1.0699731 1.0847785 1.1189326 1.1592317 1.1837776 1.2091493 1.2618556 1.2966543 1.3255176 1.3512837 1.3768198 1.3932114 1.4377582 1.5069356 1.5591869 1.6399339 1.6695886 1.7289023 1.7365747 1.7996647 1.8230526 1.8749346 1.9014067 1.9194323 1.9475513 1.9620673 1.9787907 1.9975139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5843.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 3116.658 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.30000 0.33333 204 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419693 -3.2394631 -3.2388661 -3.2363685 -3.2159640 -3.2153930 -1.6992514 -1.6907787 -0.7942921 -0.7605948 -0.5346031 -0.5107967 -0.5033801 -0.4908180 -0.4247693 -0.3677415 -0.1676666 -0.1068244 0.2835495 0.2991092 0.3279402 0.3322103 0.3402837 0.3511878 0.3574095 0.4042192 0.4155181 0.4182661 0.4332605 0.4568150 0.4972143 0.5601625 0.5786534 0.5840179 0.6046228 0.6100944 0.6910021 0.6942012 0.7181196 0.7472319 0.8412638 0.8585003 0.8635821 0.8700150 0.8744799 0.8769819 0.8818971 0.8849315 0.8865088 0.8919481 0.8941976 0.9005695 0.9067668 0.9080315 0.9168981 0.9520853 0.9852025 1.0127315 1.0164452 1.0471034 1.0667802 1.0743400 1.0898035 1.1261806 1.1439352 1.1571632 1.1995701 1.2652240 1.2936848 1.3256202 1.3478386 1.3882108 1.4051987 1.4511356 1.5024333 1.5661998 1.6702352 1.6835284 1.7402625 1.7495266 1.8008872 1.8023672 1.8505205 1.8809892 1.9222724 1.9396125 1.9493517 1.9677232 1.9879625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6574.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3420.722 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.30000 0.44444 205 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419689 -3.2394635 -3.2388658 -3.2363688 -3.2159639 -3.2153927 -1.6992502 -1.6907801 -0.7942932 -0.7605946 -0.5347974 -0.5104980 -0.5034010 -0.4908608 -0.4247729 -0.3677904 -0.1674466 -0.1070074 0.2829732 0.2980867 0.3299078 0.3339663 0.3400428 0.3481008 0.3553345 0.4080459 0.4128039 0.4234574 0.4298586 0.4571504 0.4971462 0.5607508 0.5793171 0.5839654 0.6045375 0.6098791 0.6912410 0.6944085 0.7181819 0.7485423 0.8398544 0.8598536 0.8620513 0.8679851 0.8759397 0.8766827 0.8827124 0.8845841 0.8877200 0.8902667 0.8930186 0.9016159 0.9074135 0.9111831 0.9145640 0.9521647 0.9841246 1.0118362 1.0195820 1.0529751 1.0599982 1.0780770 1.1007448 1.1227629 1.1337968 1.1422020 1.1938246 1.2727911 1.2861351 1.3267222 1.3453440 1.3869924 1.4105751 1.4787205 1.4961620 1.5574774 1.6926632 1.7100289 1.7508631 1.7690202 1.7779771 1.7975331 1.8339834 1.8509641 1.9205141 1.9274677 1.9448465 1.9682986 1.9891920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1007 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1007 128 allocate hpanel 1.0 MB dimensions 1007 128 allocate spanelus 1.0 MB dimensions 1007 128 allocate slen 1.0 MB dimensions 1007 128 allocate x2 1.0 MB dimensions 1007 128 allocate legendre 12.8 MB dimensions 1007 13 128 allocate al,bl (row) 0.3 MB dimensions 1007 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1007 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11346.082 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6807.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3320.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 2230.908 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.35000 0.00000 206 MATRIX SIZE 1007 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418476 -3.2399101 -3.2384314 -3.2365015 -3.2158963 -3.2154552 -1.6976403 -1.6910721 -0.7950615 -0.7702178 -0.5309606 -0.5123047 -0.5057375 -0.4931870 -0.4148653 -0.3706948 -0.1579166 -0.1084044 0.2812774 0.2908184 0.3200383 0.3354519 0.3488789 0.3659057 0.3674135 0.3916073 0.4135519 0.4260853 0.4368880 0.4528672 0.5049186 0.5480281 0.5758422 0.5795038 0.6015223 0.6028410 0.6842402 0.6852109 0.7206366 0.7371519 0.8474424 0.8628254 0.8655960 0.8679000 0.8695291 0.8782206 0.8840636 0.8844195 0.8870304 0.8924464 0.8984328 0.8992820 0.9049129 0.9089717 0.9271879 0.9307421 0.9811180 0.9962454 1.0367236 1.0373669 1.0658155 1.0717895 1.1020054 1.1118646 1.1784822 1.2028548 1.2727002 1.2857462 1.2915388 1.3065498 1.3444245 1.3525729 1.4094681 1.4487563 1.5145058 1.5456895 1.6179267 1.6348354 1.7270382 1.7475821 1.8097597 1.8488325 1.8596982 1.8856833 1.9450687 1.9479363 1.9729807 1.9785400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8791.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7033.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3516.593 Mflops Seclr4(Backtransform (CPU)) : 0.010 2279.913 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.35000 0.11111 207 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418483 -3.2399113 -3.2384325 -3.2365028 -3.2158963 -3.2154560 -1.6976399 -1.6910726 -0.7950644 -0.7702194 -0.5310559 -0.5121625 -0.5057519 -0.4931835 -0.4148810 -0.3707364 -0.1577775 -0.1084756 0.2792486 0.2905238 0.3228264 0.3346396 0.3485595 0.3652045 0.3685569 0.3923330 0.4143674 0.4242778 0.4368079 0.4533976 0.5048662 0.5483402 0.5760345 0.5794986 0.6013935 0.6029519 0.6838407 0.6854769 0.7201661 0.7379498 0.8468261 0.8605329 0.8667593 0.8680246 0.8698094 0.8780862 0.8824601 0.8853916 0.8865936 0.8923533 0.8971198 0.8996968 0.9047396 0.9087431 0.9224852 0.9375176 0.9824433 0.9968312 1.0310909 1.0410540 1.0658188 1.0737828 1.0972740 1.1162765 1.1740370 1.1999661 1.2463750 1.2748709 1.3024865 1.3288379 1.3450456 1.3565413 1.4096043 1.4463290 1.5219926 1.5478941 1.6248265 1.6381773 1.7287107 1.7459093 1.8083979 1.8451709 1.8603760 1.8865135 1.9227058 1.9539840 1.9724383 1.9818952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6242.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3290.567 Mflops Seclr4(Backtransform (CPU)) : 0.020 1157.445 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.35000 0.22222 208 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418484 -3.2399121 -3.2384325 -3.2365035 -3.2158972 -3.2154556 -1.6976386 -1.6910740 -0.7950685 -0.7702215 -0.5312900 -0.5118066 -0.5057865 -0.4931768 -0.4149191 -0.3708402 -0.1574223 -0.1086588 0.2756056 0.2885736 0.3294961 0.3340644 0.3480476 0.3619142 0.3705078 0.3956619 0.4162045 0.4200598 0.4357613 0.4548193 0.5047324 0.5491161 0.5765964 0.5794856 0.6011660 0.6031187 0.6830700 0.6860040 0.7192845 0.7395314 0.8455727 0.8591037 0.8649624 0.8698084 0.8719475 0.8775836 0.8815737 0.8860934 0.8867045 0.8928065 0.8958932 0.8993443 0.9051554 0.9089785 0.9195068 0.9460680 0.9839942 1.0007327 1.0233592 1.0441829 1.0664994 1.0780866 1.0913882 1.1226131 1.1640782 1.1849766 1.2164994 1.2754799 1.3067704 1.3299564 1.3434287 1.3891501 1.4100825 1.4461776 1.5244728 1.5651100 1.6407427 1.6498660 1.7338850 1.7451157 1.8057279 1.8339728 1.8588257 1.8869062 1.8943958 1.9523054 1.9659008 1.9799086 1.9884178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7074.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3451.083 Mflops Seclr4(Backtransform (CPU)) : 0.020 1157.445 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.35000 0.33333 209 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418483 -3.2399123 -3.2384318 -3.2365030 -3.2158975 -3.2154566 -1.6976373 -1.6910756 -0.7950727 -0.7702231 -0.5315468 -0.5114097 -0.5058240 -0.4931710 -0.4149616 -0.3709584 -0.1570133 -0.1088728 0.2728980 0.2852722 0.3353423 0.3372737 0.3473268 0.3568712 0.3713115 0.4009082 0.4145664 0.4194905 0.4329257 0.4565469 0.5045731 0.5499560 0.5773430 0.5794469 0.6010076 0.6031572 0.6823845 0.6865236 0.7186118 0.7406607 0.8447010 0.8590136 0.8632005 0.8702855 0.8737203 0.8759857 0.8825674 0.8854971 0.8878357 0.8929296 0.8940366 0.8994279 0.9058964 0.9105482 0.9187438 0.9517070 0.9843848 1.0076304 1.0150503 1.0489428 1.0669131 1.0782404 1.0929557 1.1278223 1.1530290 1.1581850 1.2028628 1.2783696 1.3094617 1.3248349 1.3388984 1.4080329 1.4166234 1.4607225 1.5217340 1.5766152 1.6675958 1.6677821 1.7408893 1.7531106 1.8022286 1.8148291 1.8480057 1.8631301 1.8959433 1.9362397 1.9514848 1.9598973 1.9879660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8662.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7425.066 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3647.401 Mflops Seclr4(Backtransform (CPU)) : 0.010 2283.226 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.35000 0.44444 210 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2418477 -3.2399124 -3.2384305 -3.2365032 -3.2158970 -3.2154554 -1.6976362 -1.6910765 -0.7950752 -0.7702236 -0.5317098 -0.5111544 -0.5058479 -0.4931680 -0.4149891 -0.3710355 -0.1567432 -0.1090154 0.2717484 0.2826642 0.3391346 0.3416715 0.3458645 0.3526921 0.3715465 0.4046062 0.4112228 0.4234237 0.4284842 0.4577241 0.5044592 0.5504748 0.5779124 0.5794047 0.6009317 0.6031077 0.6820221 0.6868548 0.7183264 0.7410589 0.8447517 0.8588725 0.8625229 0.8702840 0.8740910 0.8753861 0.8840376 0.8854579 0.8896404 0.8919075 0.8929491 0.9001592 0.9063594 0.9126623 0.9193034 0.9524577 0.9861986 1.0072516 1.0149370 1.0537029 1.0670910 1.0741816 1.1028576 1.1252226 1.1401564 1.1461507 1.1968662 1.2809828 1.3097885 1.3224161 1.3356104 1.4083455 1.4229653 1.4817667 1.5226427 1.5704317 1.6810258 1.7042317 1.7468354 1.7679928 1.7818888 1.8009839 1.8378751 1.8479248 1.8917452 1.9274386 1.9373022 1.9460785 1.9935917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8791.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8115.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3430.822 Mflops Seclr4(Backtransform (CPU)) : 0.010 2279.913 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.00000 211 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2416603 -3.2403403 -3.2380153 -3.2367016 -3.2158250 -3.2155255 -1.6960718 -1.6915915 -0.7948602 -0.7785578 -0.5271159 -0.5124921 -0.5074806 -0.4963473 -0.4057464 -0.3756498 -0.1469445 -0.1124055 0.2750354 0.2835320 0.3234731 0.3319048 0.3544313 0.3637027 0.3834681 0.3949230 0.4183558 0.4269540 0.4376350 0.4474658 0.5121434 0.5393232 0.5752110 0.5763193 0.5957741 0.5967933 0.6791064 0.6797198 0.7236686 0.7340663 0.8483887 0.8589770 0.8661909 0.8664198 0.8716114 0.8794078 0.8824098 0.8842202 0.8878946 0.8904701 0.8999311 0.9001568 0.9043815 0.9091117 0.9240335 0.9286775 0.9841559 0.9883589 1.0242590 1.0360934 1.0780023 1.0820452 1.1036868 1.1126289 1.1776789 1.2063774 1.2707479 1.2958127 1.2977033 1.3243732 1.3513620 1.3613325 1.4237464 1.4450189 1.5230217 1.5751858 1.6000030 1.6333258 1.7348117 1.7496914 1.7862379 1.8218414 1.8350847 1.8763995 1.9322490 1.9408050 1.9980424 1.9998185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7491.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3329.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 2245.157 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.11111 212 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416596 -3.2403414 -3.2380151 -3.2367012 -3.2158245 -3.2155242 -1.6960715 -1.6915918 -0.7948625 -0.7785585 -0.5271911 -0.5124089 -0.5074638 -0.4963219 -0.4057739 -0.3756968 -0.1468013 -0.1124309 0.2727846 0.2820965 0.3266127 0.3329256 0.3543299 0.3643475 0.3837990 0.3950732 0.4180050 0.4255479 0.4370250 0.4483528 0.5121281 0.5395256 0.5754038 0.5764111 0.5957407 0.5968512 0.6784272 0.6798205 0.7231365 0.7345116 0.8481578 0.8585739 0.8658498 0.8672813 0.8724791 0.8793605 0.8816967 0.8855244 0.8875662 0.8907760 0.8992139 0.9004467 0.9043537 0.9093919 0.9216054 0.9341145 0.9842606 0.9902009 1.0243466 1.0349804 1.0763418 1.0841160 1.1010177 1.1153031 1.1731390 1.2001480 1.2643272 1.2725283 1.3074523 1.3394797 1.3496179 1.3700251 1.4242418 1.4463266 1.5323913 1.5722157 1.6098883 1.6371563 1.7357308 1.7465566 1.7870856 1.8180901 1.8393276 1.8744621 1.9108856 1.9473880 1.9867080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8817.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7557.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3918.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 2258.435 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.22222 213 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416597 -3.2403417 -3.2380149 -3.2367015 -3.2158251 -3.2155246 -1.6960706 -1.6915927 -0.7948676 -0.7785621 -0.5273760 -0.5122086 -0.5074171 -0.4962605 -0.4058453 -0.3758154 -0.1464370 -0.1124982 0.2684209 0.2780499 0.3341485 0.3359525 0.3541470 0.3639115 0.3855972 0.3961073 0.4165906 0.4225310 0.4349789 0.4504795 0.5120680 0.5400320 0.5758594 0.5766931 0.5957113 0.5969221 0.6768647 0.6799217 0.7221009 0.7351566 0.8479694 0.8580224 0.8649716 0.8678768 0.8736295 0.8782809 0.8821283 0.8869639 0.8873182 0.8913844 0.8981763 0.8996704 0.9046736 0.9099377 0.9209002 0.9429810 0.9834199 0.9960132 1.0227600 1.0327311 1.0746761 1.0871444 1.0974727 1.1199633 1.1617494 1.1814377 1.2385528 1.2759181 1.3089309 1.3329612 1.3541539 1.3984135 1.4267710 1.4516735 1.5501720 1.5741145 1.6317054 1.6473395 1.7374835 1.7421147 1.7871035 1.8126226 1.8437074 1.8689108 1.8816396 1.9394848 1.9643666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6535.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3669.047 Mflops Seclr4(Backtransform (CPU)) : 0.010 2292.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.40000 0.33333 214 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416590 -3.2403412 -3.2380138 -3.2367012 -3.2158257 -3.2155252 -1.6960697 -1.6915938 -0.7948734 -0.7785658 -0.5275788 -0.5119978 -0.5073524 -0.4961918 -0.4059258 -0.3759503 -0.1460172 -0.1125801 0.2648540 0.2732541 0.3403102 0.3428945 0.3536571 0.3604433 0.3883770 0.3988659 0.4129078 0.4212498 0.4314114 0.4527573 0.5119890 0.5405905 0.5762424 0.5771878 0.5957973 0.5968867 0.6751885 0.6799930 0.7212599 0.7352969 0.8483760 0.8579678 0.8638921 0.8685147 0.8742822 0.8764261 0.8838299 0.8864291 0.8890130 0.8923242 0.8967710 0.8995010 0.9047991 0.9107517 0.9235014 0.9507630 0.9835750 1.0028201 1.0155120 1.0334880 1.0755078 1.0870480 1.0986800 1.1241118 1.1489121 1.1564288 1.2246001 1.2786780 1.3105577 1.3244790 1.3529761 1.4153373 1.4317809 1.4693345 1.5558019 1.5874396 1.6583962 1.6645802 1.7371279 1.7461445 1.7846066 1.8020982 1.8413779 1.8542240 1.8654649 1.9237176 1.9435343 1.9839116 1.9980376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8662.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6496.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 2389.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 2283.226 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.40000 0.44444 215 MATRIX SIZE 1013 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2416593 -3.2403411 -3.2380135 -3.2367018 -3.2158246 -3.2155247 -1.6960690 -1.6915945 -0.7948774 -0.7785685 -0.5277074 -0.5118702 -0.5073033 -0.4961476 -0.4059784 -0.3760386 -0.1457401 -0.1126365 0.2631523 0.2700046 0.3459017 0.3488800 0.3515177 0.3564642 0.3903428 0.4016286 0.4091357 0.4229122 0.4269241 0.4541750 0.5119269 0.5409402 0.5764022 0.5776264 0.5959338 0.5967745 0.6741294 0.6800350 0.7208450 0.7351227 0.8493112 0.8579037 0.8630083 0.8687848 0.8745817 0.8751942 0.8850813 0.8863720 0.8906403 0.8925176 0.8951265 0.8996051 0.9048218 0.9112156 0.9272975 0.9533702 0.9875217 1.0026672 1.0115586 1.0345896 1.0782528 1.0846099 1.1057614 1.1225716 1.1383676 1.1411880 1.2184373 1.2799512 1.3133562 1.3178946 1.3515623 1.4191700 1.4339921 1.4894797 1.5576469 1.5903796 1.6733896 1.6968481 1.7337482 1.7575918 1.7777601 1.7824179 1.8355674 1.8447232 1.8563190 1.9168065 1.9334086 1.9571813 1.9898952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7053.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3440.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 1116.238 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.45000 0.00000 216 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414080 -3.2407410 -3.2376239 -3.2369594 -3.2157508 -3.2155986 -1.6946296 -1.6923584 -0.7933255 -0.7852631 -0.5228419 -0.5147739 -0.5064318 -0.4999122 -0.3972315 -0.3819820 -0.1362367 -0.1184687 0.2721597 0.2770953 0.3260079 0.3296235 0.3582431 0.3620937 0.3969905 0.3991493 0.4206173 0.4307650 0.4344894 0.4409165 0.5188359 0.5318001 0.5752866 0.5752876 0.5905306 0.5917621 0.6762991 0.6766105 0.7266897 0.7316420 0.8498901 0.8551198 0.8655227 0.8660461 0.8752418 0.8797467 0.8814283 0.8835411 0.8885664 0.8894709 0.9012423 0.9024859 0.9036362 0.9083224 0.9223824 0.9281894 0.9838733 0.9846229 1.0194482 1.0304331 1.0904135 1.0913114 1.1023719 1.1084567 1.1811469 1.1992726 1.2750832 1.2909990 1.3184998 1.3326691 1.3556687 1.3697549 1.4300120 1.4388962 1.5418350 1.5969380 1.6068827 1.6257395 1.7302544 1.7370058 1.7499887 1.7973226 1.8337169 1.8599205 1.9304952 1.9390450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8817.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 5038.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 2391.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 1116.238 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.45000 0.11111 217 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2414080 -3.2407401 -3.2376245 -3.2369596 -3.2157498 -3.2155980 -1.6946294 -1.6923586 -0.7933282 -0.7852661 -0.5228961 -0.5147704 -0.5063701 -0.4998677 -0.3972704 -0.3820294 -0.1361122 -0.1184370 0.2697569 0.2749674 0.3293004 0.3320515 0.3583335 0.3627266 0.3961785 0.3998469 0.4198353 0.4297008 0.4341215 0.4413389 0.5188606 0.5319122 0.5751905 0.5757920 0.5904976 0.5917800 0.6755509 0.6763788 0.7262022 0.7316818 0.8499668 0.8552639 0.8654272 0.8661619 0.8752673 0.8790784 0.8818977 0.8848175 0.8882577 0.8897348 0.9010171 0.9020127 0.9036177 0.9084104 0.9226968 0.9311699 0.9837636 0.9869133 1.0195476 1.0291895 1.0872632 1.0939767 1.1009722 1.1101849 1.1753056 1.1922223 1.2743902 1.2876673 1.3021651 1.3354268 1.3641596 1.3794502 1.4311671 1.4457895 1.5484173 1.5978339 1.6133721 1.6300546 1.7293388 1.7354951 1.7510430 1.7951484 1.8348371 1.8589774 1.9150372 1.9376425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7513.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 4124.988 Mflops Seclr4(Backtransform (CPU)) : 0.010 2249.579 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.45000 0.22222 218 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2414072 -3.2407404 -3.2376240 -3.2369589 -3.2157495 -3.2155982 -1.6946290 -1.6923590 -0.7933339 -0.7852703 -0.5230292 -0.5147634 -0.5062129 -0.4997570 -0.3973674 -0.3821501 -0.1357954 -0.1183590 0.2648166 0.2699214 0.3370954 0.3378274 0.3585429 0.3634481 0.3958299 0.4007178 0.4180590 0.4269658 0.4322877 0.4426744 0.5189192 0.5321949 0.5754015 0.5766217 0.5904717 0.5917730 0.6737498 0.6757179 0.7252172 0.7315280 0.8505036 0.8557471 0.8650019 0.8663723 0.8754405 0.8775897 0.8836756 0.8864669 0.8883017 0.8906435 0.9005963 0.9012642 0.9034487 0.9083143 0.9255276 0.9385659 0.9840432 0.9918898 1.0198038 1.0251582 1.0838557 1.0942278 1.1013286 1.1143753 1.1605961 1.1736659 1.2650486 1.2830058 1.2979849 1.3228510 1.3740864 1.3963968 1.4417474 1.4593376 1.5666016 1.6020797 1.6309221 1.6416803 1.7271770 1.7345323 1.7504309 1.7871680 1.8382900 1.8566634 1.8892268 1.9229120 1.9753341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8817.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7053.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 4275.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 2284.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.45000 0.33333 219 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2414077 -3.2407404 -3.2376237 -3.2369595 -3.2157495 -3.2155978 -1.6946286 -1.6923595 -0.7933404 -0.7852759 -0.5231757 -0.5147606 -0.5060327 -0.4996326 -0.3974793 -0.3822883 -0.1354313 -0.1182734 0.2604438 0.2646768 0.3443567 0.3461449 0.3583524 0.3620775 0.3975801 0.4015053 0.4159797 0.4239396 0.4289001 0.4442552 0.5189805 0.5325234 0.5757249 0.5775017 0.5905289 0.5916733 0.6717322 0.6749538 0.7243336 0.7310370 0.8516356 0.8563538 0.8642149 0.8664228 0.8751511 0.8762492 0.8852238 0.8867545 0.8897838 0.8916675 0.8994469 0.9009208 0.9032918 0.9080049 0.9312412 0.9472294 0.9848699 0.9969469 1.0160440 1.0215088 1.0838071 1.0917324 1.1055939 1.1191875 1.1432074 1.1508638 1.2541535 1.2832754 1.2985467 1.3121280 1.3758380 1.4040075 1.4561433 1.4771369 1.5859413 1.6127645 1.6543059 1.6578093 1.7292589 1.7343512 1.7454348 1.7723288 1.8397456 1.8505045 1.8674264 1.9056010 1.9514909 1.9839809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 8019.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 4633.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.031 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.45000 0.44444 220 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2414077 -3.2407397 -3.2376231 -3.2369585 -3.2157500 -3.2155977 -1.6946282 -1.6923599 -0.7933450 -0.7852794 -0.5232682 -0.5147610 -0.5059141 -0.4995522 -0.3975512 -0.3823778 -0.1351915 -0.1182189 0.2581359 0.2613926 0.3509787 0.3530410 0.3563376 0.3586603 0.4000329 0.4023042 0.4140399 0.4228800 0.4252015 0.4452423 0.5190252 0.5327456 0.5759508 0.5780812 0.5906518 0.5915287 0.6704305 0.6744464 0.7238426 0.7305782 0.8527360 0.8567469 0.8636286 0.8663667 0.8750825 0.8753651 0.8859316 0.8868251 0.8914641 0.8923590 0.8985536 0.9011697 0.9031723 0.9081248 0.9372283 0.9526544 0.9882298 0.9970241 1.0107980 1.0199335 1.0876001 1.0914419 1.1104343 1.1204944 1.1308099 1.1337039 1.2486339 1.2834940 1.3005367 1.3049820 1.3758223 1.4060554 1.4618739 1.4926166 1.5951244 1.6237565 1.6694371 1.6787859 1.7277699 1.7399699 1.7451318 1.7543181 1.8276818 1.8365770 1.8669694 1.9012416 1.9385459 1.9574279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7074.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 4042.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 1118.430 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.50000 0.00000 221 MATRIX SIZE 1020 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2410994 -3.2410994 -3.2372698 -3.2372698 -3.2156745 -3.2156745 -1.6933775 -1.6933775 -0.7901810 -0.7901810 -0.5185698 -0.5185698 -0.5034785 -0.5034785 -0.3892718 -0.3892718 -0.1265381 -0.1265381 0.2729733 0.2729733 0.3278857 0.3278857 0.3605416 0.3605416 0.4018020 0.4018020 0.4265131 0.4265131 0.4356730 0.4356730 0.5251813 0.5251813 0.5754763 0.5754763 0.5889073 0.5889073 0.6755289 0.6755289 0.7293123 0.7293123 0.8520303 0.8520303 0.8654922 0.8654922 0.8779472 0.8779472 0.8823792 0.8823792 0.8889999 0.8889999 0.9024011 0.9024011 0.9054594 0.9054594 0.9252849 0.9252849 0.9830438 0.9830438 1.0233479 1.0233479 1.0982207 1.0982207 1.1008784 1.1008784 1.1890109 1.1890109 1.2827330 1.2827330 1.3338570 1.3338570 1.3625792 1.3625792 1.4328338 1.4328338 1.5750648 1.5750648 1.6239738 1.6239738 1.7179164 1.7179164 1.7673073 1.7673073 1.8457314 1.8457314 1.9351769 1.9351769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8843.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3930.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 2236.860 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.50000 0.11111 222 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410987 -3.2410987 -3.2372697 -3.2372697 -3.2156736 -3.2156736 -1.6933775 -1.6933775 -0.7901830 -0.7901830 -0.5186004 -0.5186004 -0.5034186 -0.5034186 -0.3893165 -0.3893165 -0.1264526 -0.1264526 0.2705695 0.2705695 0.3310230 0.3310230 0.3608970 0.3608970 0.4013543 0.4013543 0.4265484 0.4265484 0.4350049 0.4350049 0.5252428 0.5252428 0.5757126 0.5757126 0.5888840 0.5888840 0.6749655 0.6749655 0.7290279 0.7290279 0.8523403 0.8523403 0.8655510 0.8655510 0.8774843 0.8774843 0.8834051 0.8834051 0.8890066 0.8890066 0.9021644 0.9021644 0.9053686 0.9053686 0.9270078 0.9270078 0.9842467 0.9842467 1.0227321 1.0227321 1.0959072 1.0959072 1.1030705 1.1030705 1.1822655 1.1822655 1.2831869 1.2831869 1.3199619 1.3199619 1.3754853 1.3754853 1.4386815 1.4386815 1.5797639 1.5797639 1.6281779 1.6281779 1.7172453 1.7172453 1.7661388 1.7661388 1.8456340 1.8456340 1.9262024 1.9262024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5792.171 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5487.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 2896.085 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.031 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.50000 0.22222 223 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410982 -3.2410982 -3.2372686 -3.2372686 -3.2156737 -3.2156737 -1.6933775 -1.6933775 -0.7901886 -0.7901886 -0.5186763 -0.5186763 -0.5032688 -0.5032688 -0.3894307 -0.3894307 -0.1262366 -0.1262366 0.2653258 0.2653258 0.3383546 0.3383546 0.3615355 0.3615355 0.4005175 0.4005175 0.4263209 0.4263209 0.4333553 0.4333553 0.5254027 0.5254027 0.5763165 0.5763165 0.5888260 0.5888260 0.6735562 0.6735562 0.7283235 0.7283235 0.8531893 0.8531893 0.8655602 0.8655602 0.8767570 0.8767570 0.8853765 0.8853765 0.8896351 0.8896351 0.9019305 0.9019305 0.9050577 0.9050577 0.9323273 0.9323273 0.9871035 0.9871035 1.0207592 1.0207592 1.0917722 1.0917722 1.1077336 1.1077336 1.1651839 1.1651839 1.2833686 1.2833686 1.3036307 1.3036307 1.3871170 1.3871170 1.4553085 1.4553085 1.5936067 1.5936067 1.6399285 1.6399285 1.7166458 1.7166458 1.7599740 1.7599740 1.8464295 1.8464295 1.9047918 1.9047918 1.9924088 1.9924088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6132.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3475.302 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.031 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.50000 0.33333 224 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410981 -3.2410981 -3.2372687 -3.2372687 -3.2156733 -3.2156733 -1.6933775 -1.6933775 -0.7901953 -0.7901953 -0.5187614 -0.5187614 -0.5030999 -0.5030999 -0.3895606 -0.3895606 -0.1259901 -0.1259901 0.2603190 0.2603190 0.3465705 0.3465705 0.3612608 0.3612608 0.4003295 0.4003295 0.4250803 0.4250803 0.4318530 0.4318530 0.5255964 0.5255964 0.5770198 0.5770198 0.5887335 0.5887335 0.6719395 0.6719395 0.7275205 0.7275205 0.8542970 0.8542970 0.8650944 0.8650944 0.8758839 0.8758839 0.8862704 0.8862704 0.8909634 0.8909634 0.9014231 0.9014231 0.9047901 0.9047901 0.9402105 0.9402105 0.9897838 0.9897838 1.0170209 1.0170209 1.0899236 1.0899236 1.1130156 1.1130156 1.1444886 1.1444886 1.2813013 1.2813013 1.2948455 1.2948455 1.3911484 1.3911484 1.4733017 1.4733017 1.6145100 1.6145100 1.6546843 1.6546843 1.7196581 1.7196581 1.7463484 1.7463484 1.8443375 1.8443375 1.8853115 1.8853115 1.9679360 1.9679360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5860.988 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5552.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2068.584 Mflops Seclr4(Backtransform (CPU)) : 0.020 1139.956 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.50000 0.44444 225 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2410986 -3.2410986 -3.2372690 -3.2372690 -3.2156740 -3.2156740 -1.6933776 -1.6933776 -0.7902002 -0.7902002 -0.5188159 -0.5188159 -0.5029909 -0.5029909 -0.3896455 -0.3896455 -0.1258290 -0.1258290 0.2574192 0.2574192 0.3536419 0.3536419 0.3588111 0.3588111 0.4009235 0.4009235 0.4233372 0.4233372 0.4312689 0.4312689 0.5257278 0.5257278 0.5774922 0.5774922 0.5886650 0.5886650 0.6708847 0.6708847 0.7269892 0.7269892 0.8550764 0.8550764 0.8645079 0.8645079 0.8753233 0.8753233 0.8866203 0.8866203 0.8919151 0.8919151 0.9009574 0.9009574 0.9043688 0.9043688 0.9469896 0.9469896 0.9911864 0.9911864 1.0128483 1.0128483 1.0924216 1.0924216 1.1173923 1.1173923 1.1275307 1.1275307 1.2784395 1.2784395 1.2921357 1.2921357 1.3921718 1.3921718 1.4834866 1.4834866 1.6342595 1.6342595 1.6632450 1.6632450 1.7251140 1.7251140 1.7347660 1.7347660 1.8304268 1.8304268 1.8841253 1.8841253 1.9491375 1.9491375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 2 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5809.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5503.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 2363.115 Mflops Seclr4(Backtransform (CPU)) : 0.010 2266.495 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.25000 0.25000 0.00000 226 MATRIX SIZE 1015 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2421138 -3.2394779 -3.2388515 -3.2362255 -3.2159787 -3.2153764 -1.6994753 -1.6905580 -0.7947699 -0.7590680 -0.5371004 -0.5120774 -0.5041125 -0.4901028 -0.4240034 -0.3647774 -0.1701627 -0.1050069 0.2965776 0.2991990 0.3029931 0.3404256 0.3426285 0.3491417 0.3749817 0.3916262 0.4032707 0.4274273 0.4317790 0.4605408 0.4937795 0.5654048 0.5687200 0.5865615 0.6070920 0.6102615 0.6921517 0.6970486 0.7075153 0.7392176 0.8519088 0.8539893 0.8646810 0.8717892 0.8727644 0.8735979 0.8832114 0.8860904 0.8901203 0.8927416 0.8964490 0.8979643 0.9074129 0.9108839 0.9166092 0.9389714 0.9800604 1.0236550 1.0311165 1.0568297 1.0599151 1.0764102 1.0856496 1.0884200 1.1854625 1.2008576 1.2370972 1.2760730 1.2889030 1.3130428 1.3194636 1.3738549 1.3750208 1.4551429 1.5056532 1.5093411 1.6325282 1.7011824 1.7148615 1.7366778 1.7869348 1.7978779 1.8849570 1.9019283 1.9549143 1.9671019 1.9743841 1.9759415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8636.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 2253.117 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.25000 0.11111 227 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421134 -3.2394775 -3.2388514 -3.2362248 -3.2159772 -3.2153774 -1.6994748 -1.6905586 -0.7947708 -0.7590676 -0.5372207 -0.5119104 -0.5041244 -0.4901287 -0.4239907 -0.3647956 -0.1700661 -0.1051031 0.2923833 0.3001230 0.3081954 0.3395162 0.3404201 0.3498765 0.3694340 0.3967644 0.4057039 0.4249397 0.4331290 0.4600043 0.4938322 0.5660945 0.5686532 0.5865371 0.6070723 0.6103617 0.6921892 0.6970454 0.7072488 0.7402892 0.8513440 0.8526536 0.8667811 0.8701268 0.8736164 0.8745314 0.8828588 0.8859529 0.8901149 0.8914467 0.8968714 0.8994507 0.9057758 0.9110323 0.9154293 0.9418828 0.9833958 1.0248884 1.0258738 1.0489883 1.0669990 1.0785851 1.0818638 1.0957073 1.1759598 1.2102692 1.2212026 1.2484405 1.3141994 1.3175692 1.3315036 1.3724091 1.3742606 1.4405946 1.5086879 1.5274254 1.6347032 1.6966737 1.7262442 1.7375311 1.7845364 1.7959330 1.8896040 1.9020315 1.9423595 1.9526479 1.9659782 1.9871329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5843.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 3048.904 Mflops Seclr4(Backtransform (CPU)) : 0.010 2275.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.25000 0.25000 0.22222 228 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421133 -3.2394787 -3.2388513 -3.2362254 -3.2159785 -3.2153775 -1.6994730 -1.6905605 -0.7947708 -0.7590647 -0.5375198 -0.5114902 -0.5041555 -0.4901986 -0.4239597 -0.3648425 -0.1698207 -0.1053491 0.2876626 0.3027051 0.3154719 0.3334088 0.3404119 0.3505674 0.3600056 0.4050217 0.4114634 0.4206463 0.4343011 0.4585270 0.4939488 0.5678675 0.5684986 0.5864739 0.6069974 0.6105430 0.6922866 0.6970156 0.7067844 0.7428200 0.8464118 0.8546179 0.8660964 0.8717638 0.8726524 0.8765009 0.8822959 0.8857467 0.8890928 0.8897248 0.8981845 0.9017173 0.9019182 0.9109278 0.9140206 0.9471900 0.9890998 1.0170932 1.0284070 1.0408824 1.0706038 1.0753675 1.0918835 1.1043818 1.1619602 1.1855275 1.2238162 1.2305372 1.3125381 1.3224285 1.3685200 1.3723360 1.3730890 1.4287607 1.5065762 1.5567791 1.6461691 1.6977624 1.7420993 1.7424640 1.7780961 1.7927285 1.8953837 1.9024318 1.9148213 1.9331249 1.9559111 1.9823591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5536.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2093.277 Mflops Seclr4(Backtransform (CPU)) : 0.020 1137.718 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.25000 0.25000 0.33333 229 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421134 -3.2394786 -3.2388517 -3.2362247 -3.2159786 -3.2153785 -1.6994711 -1.6905626 -0.7947723 -0.7590607 -0.5378498 -0.5110191 -0.5041904 -0.4902803 -0.4239232 -0.3648953 -0.1695385 -0.1056321 0.2846487 0.3062491 0.3208665 0.3282456 0.3403976 0.3509533 0.3512739 0.4120646 0.4163761 0.4180056 0.4341908 0.4566045 0.4940891 0.5683101 0.5699785 0.5864024 0.6069256 0.6106133 0.6924253 0.6969570 0.7066171 0.7453509 0.8422454 0.8574100 0.8636151 0.8704562 0.8751764 0.8778217 0.8822718 0.8853427 0.8872824 0.8895379 0.8964233 0.9027892 0.9037779 0.9109498 0.9131368 0.9515452 0.9872491 1.0170112 1.0334897 1.0356671 1.0631088 1.0838344 1.1012276 1.1132768 1.1487020 1.1519378 1.2166641 1.2357231 1.3062502 1.3284206 1.3636549 1.3701833 1.3891018 1.4496220 1.5034744 1.5618286 1.6786785 1.7083706 1.7507397 1.7520577 1.7703703 1.7948597 1.8711861 1.8942889 1.8996678 1.9213877 1.9529741 1.9631226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6848.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5706.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 2282.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 2265.230 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.25000 0.25000 0.44444 230 MATRIX SIZE 1009 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421129 -3.2394780 -3.2388503 -3.2362240 -3.2159777 -3.2153777 -1.6994698 -1.6905639 -0.7947716 -0.7590575 -0.5380600 -0.5107145 -0.5042128 -0.4903352 -0.4238992 -0.3649293 -0.1693524 -0.1058187 0.2832914 0.3091511 0.3213395 0.3277162 0.3403901 0.3456624 0.3512160 0.4139426 0.4161983 0.4224114 0.4332429 0.4551467 0.4941750 0.5681995 0.5714186 0.5863535 0.6068897 0.6105719 0.6925407 0.6969065 0.7067131 0.7468019 0.8402682 0.8605657 0.8618583 0.8678616 0.8770836 0.8787683 0.8826248 0.8856218 0.8863781 0.8896706 0.8945881 0.9049608 0.9067237 0.9110745 0.9115117 0.9527637 0.9833385 1.0205157 1.0341772 1.0383122 1.0574200 1.0921227 1.1086753 1.1216915 1.1268140 1.1379176 1.2085564 1.2431845 1.3015670 1.3313473 1.3598858 1.3688307 1.3897148 1.4831000 1.5011787 1.5470494 1.7174460 1.7246234 1.7448531 1.7522778 1.7799770 1.8027760 1.8360939 1.8572139 1.9040564 1.9273433 1.9522848 1.9525323 1.9947711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8843.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7580.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3824.173 Mflops Seclr4(Backtransform (CPU)) : 0.010 2288.880 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.30000 0.00000 231 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421339 -3.2399419 -3.2384045 -3.2362209 -3.2159264 -3.2154262 -1.6980056 -1.6905710 -0.7964354 -0.7680576 -0.5366165 -0.5134526 -0.5068238 -0.4920173 -0.4135360 -0.3648875 -0.1611847 -0.1053813 0.2883678 0.2896322 0.3063702 0.3360543 0.3488121 0.3614091 0.3759780 0.3928180 0.4076285 0.4285396 0.4356157 0.4603607 0.4989854 0.5555463 0.5667080 0.5834698 0.6025427 0.6063527 0.6814665 0.6897962 0.7038499 0.7330544 0.8526510 0.8592540 0.8625046 0.8705186 0.8709980 0.8749163 0.8845699 0.8871927 0.8879734 0.8941555 0.8952933 0.8989551 0.9071186 0.9097980 0.9188752 0.9301969 0.9833712 1.0178772 1.0391164 1.0613287 1.0680668 1.0719298 1.0929254 1.0972100 1.1939699 1.2045831 1.2558504 1.2835686 1.2958388 1.3050412 1.3350063 1.3648722 1.3918337 1.4559704 1.5155373 1.5179711 1.6432295 1.6742495 1.7291600 1.7626175 1.7796268 1.8205107 1.8875768 1.9103403 1.9184697 1.9512697 1.9690177 1.9705025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6574.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3596.143 Mflops Seclr4(Backtransform (CPU)) : 0.020 1150.647 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.30000 0.11111 232 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2421339 -3.2399426 -3.2384039 -3.2362201 -3.2159251 -3.2154263 -1.6980050 -1.6905715 -0.7964354 -0.7680566 -0.5367258 -0.5133050 -0.5068378 -0.4920275 -0.4135236 -0.3649163 -0.1610684 -0.1054682 0.2837656 0.2911816 0.3111627 0.3340219 0.3487050 0.3617301 0.3715403 0.3971890 0.4095684 0.4266144 0.4361260 0.4599480 0.4990051 0.5559793 0.5668124 0.5834522 0.6027289 0.6063325 0.6816599 0.6893476 0.7034865 0.7338384 0.8515303 0.8571546 0.8660135 0.8686389 0.8726237 0.8751780 0.8844158 0.8866486 0.8882681 0.8936380 0.8951616 0.9003985 0.9057368 0.9099748 0.9167154 0.9353623 0.9858700 1.0169658 1.0351244 1.0558534 1.0735704 1.0756427 1.0880352 1.1030035 1.1859527 1.2091023 1.2406820 1.2566324 1.3072607 1.3328366 1.3374895 1.3652324 1.3914694 1.4462750 1.5135649 1.5366824 1.6450927 1.6787825 1.7319215 1.7611639 1.7804028 1.8159152 1.8903966 1.9088307 1.9187179 1.9411942 1.9528730 1.9831727 1.9958775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6950.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3475.302 Mflops Seclr4(Backtransform (CPU)) : 0.010 2287.736 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.30000 0.22222 233 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2421334 -3.2399428 -3.2384022 -3.2362196 -3.2159255 -3.2154261 -1.6980035 -1.6905730 -0.7964366 -0.7680537 -0.5369960 -0.5129364 -0.5068733 -0.4920554 -0.4134923 -0.3649890 -0.1607718 -0.1056909 0.2778537 0.2926519 0.3196433 0.3303200 0.3484666 0.3609836 0.3647994 0.4050933 0.4139542 0.4223039 0.4365369 0.4588566 0.4990389 0.5569951 0.5671785 0.5834033 0.6031523 0.6062691 0.6821535 0.6882444 0.7027701 0.7354736 0.8480816 0.8577509 0.8653262 0.8712426 0.8729888 0.8763537 0.8837790 0.8862067 0.8883693 0.8918747 0.8967091 0.9015986 0.9042618 0.9101163 0.9148416 0.9438265 0.9903627 1.0140805 1.0289262 1.0513497 1.0762631 1.0802398 1.0886853 1.1104768 1.1741972 1.1947559 1.2166718 1.2531230 1.3123923 1.3298878 1.3554966 1.3829200 1.3908276 1.4425587 1.5076245 1.5680130 1.6531550 1.6908108 1.7387503 1.7609552 1.7827650 1.8044067 1.8914459 1.8967438 1.9194077 1.9261119 1.9484481 1.9651594 1.9819770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5843.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3339.276 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.25000 0.30000 0.33333 234 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2421340 -3.2399433 -3.2384016 -3.2362200 -3.2159265 -3.2154268 -1.6980019 -1.6905747 -0.7964394 -0.7680505 -0.5372947 -0.5125247 -0.5069146 -0.4920885 -0.4134570 -0.3650725 -0.1604306 -0.1059493 0.2735349 0.2939396 0.3230241 0.3319853 0.3479581 0.3552631 0.3635604 0.4122291 0.4177587 0.4186258 0.4359391 0.4575653 0.4990441 0.5579778 0.5678154 0.5833393 0.6035498 0.6061864 0.6827263 0.6870854 0.7021881 0.7367368 0.8457123 0.8594339 0.8627500 0.8719345 0.8744546 0.8772887 0.8835105 0.8857118 0.8880182 0.8903922 0.8966569 0.9022655 0.9062841 0.9099989 0.9138736 0.9505761 0.9886553 1.0147370 1.0263303 1.0502757 1.0752715 1.0788807 1.0988711 1.1174613 1.1604117 1.1651038 1.2098087 1.2567581 1.3129966 1.3292880 1.3514904 1.3892610 1.3957333 1.4700570 1.5017602 1.5776982 1.6787091 1.7066317 1.7459259 1.7674697 1.7852229 1.7937992 1.8644876 1.8858372 1.9094626 1.9254071 1.9429917 1.9484955 1.9649311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8560.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6420.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3604.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 1132.615 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.30000 0.44444 235 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2421340 -3.2399426 -3.2384003 -3.2362198 -3.2159252 -3.2154262 -1.6980008 -1.6905758 -0.7964400 -0.7680481 -0.5374848 -0.5122595 -0.5069410 -0.4921109 -0.4134338 -0.3651261 -0.1602054 -0.1061202 0.2713650 0.2945610 0.3223471 0.3364770 0.3469043 0.3516623 0.3634948 0.4132766 0.4176536 0.4224293 0.4344978 0.4567225 0.4990330 0.5585125 0.5683957 0.5832969 0.6037570 0.6061355 0.6831242 0.6863876 0.7019112 0.7372627 0.8452016 0.8601806 0.8622906 0.8703830 0.8760216 0.8780131 0.8837098 0.8859454 0.8880363 0.8900028 0.8956573 0.9041898 0.9095701 0.9101176 0.9128279 0.9529106 0.9846786 1.0174672 1.0268490 1.0509270 1.0729407 1.0792937 1.1094415 1.1224721 1.1366728 1.1574590 1.2048568 1.2609776 1.3107019 1.3311723 1.3471718 1.3889151 1.3963508 1.4938857 1.5127505 1.5604851 1.7128716 1.7201693 1.7495760 1.7715518 1.7860018 1.8010241 1.8275294 1.8656639 1.9070401 1.9218549 1.9266890 1.9484908 1.9672698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5536.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2062.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 2275.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.25000 0.35000 0.00000 236 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2420805 -3.2403876 -3.2379728 -3.2362868 -3.2158670 -3.2154813 -1.6965072 -1.6907494 -0.7975479 -0.7765103 -0.5344491 -0.5141527 -0.5091552 -0.4946411 -0.4042162 -0.3669468 -0.1512920 -0.1069874 0.2781318 0.2821234 0.3106275 0.3309917 0.3569151 0.3738605 0.3773868 0.3941248 0.4136015 0.4286684 0.4393490 0.4570213 0.5051199 0.5458716 0.5659565 0.5804365 0.5948178 0.6046959 0.6726435 0.6777478 0.7074197 0.7282525 0.8528291 0.8603296 0.8640670 0.8692049 0.8705857 0.8763350 0.8856615 0.8860377 0.8881811 0.8924472 0.8975728 0.9007131 0.9072237 0.9086057 0.9223115 0.9223834 0.9884772 1.0066661 1.0474660 1.0480076 1.0742916 1.0808752 1.1011216 1.1039587 1.1998011 1.2023786 1.2784215 1.2812704 1.3058903 1.3082934 1.3487006 1.3659669 1.4087757 1.4617769 1.5275763 1.5329021 1.6397918 1.6462537 1.7342422 1.7780093 1.7885833 1.8364834 1.8586327 1.8639521 1.9175353 1.9471364 1.9648982 1.9711071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 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) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7095.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5321.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 1998.746 Mflops Seclr4(Backtransform (CPU)) : 0.020 1146.685 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.25000 0.35000 0.11111 237 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420804 -3.2403881 -3.2379731 -3.2362876 -3.2158670 -3.2154819 -1.6965067 -1.6907499 -0.7975491 -0.7765103 -0.5345427 -0.5140393 -0.5091624 -0.4946358 -0.4042101 -0.3669775 -0.1511657 -0.1070459 0.2746536 0.2820886 0.3151467 0.3302099 0.3567807 0.3715363 0.3776506 0.3967854 0.4146208 0.4271060 0.4394173 0.4569041 0.5050986 0.5461038 0.5661201 0.5804658 0.5950245 0.6046527 0.6728335 0.6768568 0.7070620 0.7286504 0.8516695 0.8588390 0.8669717 0.8676600 0.8716204 0.8764922 0.8846269 0.8865792 0.8882362 0.8929363 0.8964050 0.9015034 0.9064224 0.9087597 0.9173292 0.9305509 0.9900167 1.0059801 1.0429797 1.0480364 1.0746198 1.0838590 1.0973130 1.1084196 1.1928100 1.2034759 1.2530654 1.2786372 1.2990230 1.3407011 1.3463475 1.3708916 1.4091693 1.4579463 1.5246564 1.5469125 1.6462336 1.6510690 1.7354418 1.7747895 1.7893570 1.8318392 1.8581307 1.8652250 1.9100435 1.9403095 1.9593479 1.9772199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5519.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2056.416 Mflops Seclr4(Backtransform (CPU)) : 0.010 2296.770 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.25000 0.35000 0.22222 238 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420808 -3.2403876 -3.2379729 -3.2362868 -3.2158665 -3.2154817 -1.6965056 -1.6907510 -0.7975518 -0.7765082 -0.5347743 -0.5137580 -0.5091789 -0.4946241 -0.4041934 -0.3670548 -0.1508428 -0.1071963 0.2686254 0.2812010 0.3236035 0.3301591 0.3564045 0.3658011 0.3785720 0.4031603 0.4166962 0.4231295 0.4390144 0.4568288 0.5050183 0.5466669 0.5666080 0.5805218 0.5955676 0.6045660 0.6732728 0.6746992 0.7063332 0.7293218 0.8497806 0.8587347 0.8653066 0.8707681 0.8727631 0.8770268 0.8840199 0.8868065 0.8887640 0.8936508 0.8958018 0.9016202 0.9069111 0.9092021 0.9155324 0.9407560 0.9915402 1.0065233 1.0321172 1.0499987 1.0743574 1.0895185 1.0947469 1.1141598 1.1812637 1.1958072 1.2199073 1.2805996 1.3035037 1.3393517 1.3492299 1.3947521 1.4111333 1.4612413 1.5160211 1.5772628 1.6550990 1.6709166 1.7394756 1.7706272 1.7900442 1.8204229 1.8562140 1.8645077 1.8922916 1.9302601 1.9595127 1.9700920 1.9803996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8791.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3606.762 Mflops Seclr4(Backtransform (CPU)) : 0.020 1152.910 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.35000 0.33333 239 MATRIX SIZE 1018 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420810 -3.2403880 -3.2379718 -3.2362869 -3.2158681 -3.2154822 -1.6965044 -1.6907524 -0.7975560 -0.7765065 -0.5350305 -0.5134497 -0.5091929 -0.4946119 -0.4041749 -0.3671432 -0.1504711 -0.1073734 0.2637426 0.2797358 0.3264628 0.3370021 0.3553089 0.3602633 0.3793451 0.4100471 0.4171028 0.4202922 0.4370656 0.4572128 0.5048768 0.5472427 0.5672767 0.5805335 0.5962033 0.6044433 0.6720746 0.6739988 0.7057021 0.7295653 0.8490509 0.8594494 0.8635270 0.8719453 0.8739910 0.8762549 0.8843385 0.8865550 0.8892115 0.8924776 0.8962996 0.9020877 0.9086987 0.9098449 0.9153493 0.9498182 0.9886029 1.0110687 1.0218047 1.0535366 1.0714736 1.0890017 1.1015992 1.1197071 1.1627447 1.1805528 1.2050629 1.2854051 1.3061868 1.3339392 1.3446360 1.4067779 1.4140995 1.4826775 1.5150310 1.5924250 1.6757811 1.6942015 1.7460452 1.7737709 1.7899389 1.8071072 1.8400834 1.8590004 1.8854611 1.9161854 1.9425415 1.9461329 1.9755044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6868.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3522.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 2269.722 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.35000 0.44444 240 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420805 -3.2403875 -3.2379706 -3.2362869 -3.2158672 -3.2154807 -1.6965035 -1.6907532 -0.7975565 -0.7765043 -0.5351936 -0.5132547 -0.5091987 -0.4946039 -0.4041627 -0.3672001 -0.1502253 -0.1074916 0.2611625 0.2785932 0.3274100 0.3430848 0.3530730 0.3580809 0.3798356 0.4114726 0.4167656 0.4228189 0.4338431 0.4577639 0.5047561 0.5475859 0.5677958 0.5805190 0.5966363 0.6043585 0.6705449 0.6743344 0.7053811 0.7294866 0.8495180 0.8594467 0.8633703 0.8718847 0.8751104 0.8759140 0.8849896 0.8870094 0.8902405 0.8912832 0.8961058 0.9031802 0.9088921 0.9120262 0.9167863 0.9538055 0.9861708 1.0122157 1.0188472 1.0576233 1.0671159 1.0877549 1.1125684 1.1237150 1.1410506 1.1731243 1.1998374 1.2898798 1.3059066 1.3318887 1.3403419 1.4107338 1.4134511 1.4903933 1.5423688 1.5767330 1.7058532 1.7102394 1.7562496 1.7815153 1.7861756 1.7982722 1.8164079 1.8524850 1.8851446 1.9050358 1.9238978 1.9261427 1.9815837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7033.186 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7033.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 2870.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 2279.913 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.25000 0.40000 0.00000 241 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2419541 -3.2408025 -3.2375716 -3.2364238 -3.2158051 -3.2155415 -1.6950665 -1.6911390 -0.7977344 -0.7838776 -0.5311059 -0.5156110 -0.5098059 -0.4978510 -0.3959042 -0.3706711 -0.1411019 -0.1102599 0.2705545 0.2749325 0.3146159 0.3271349 0.3636492 0.3742434 0.3906635 0.3966607 0.4184286 0.4298636 0.4414234 0.4508635 0.5112932 0.5372598 0.5659947 0.5775102 0.5890137 0.6013148 0.6662064 0.6685795 0.7113500 0.7244942 0.8529940 0.8580878 0.8655408 0.8675363 0.8731455 0.8779076 0.8845085 0.8861669 0.8886474 0.8911786 0.8997669 0.9026431 0.9079100 0.9079823 0.9169867 0.9244955 0.9925695 0.9967631 1.0342955 1.0501707 1.0811953 1.0918662 1.1058873 1.1077644 1.1954831 1.2066804 1.2750307 1.2846650 1.3214791 1.3224482 1.3557047 1.3755500 1.4279459 1.4673206 1.5404844 1.5578081 1.6167257 1.6408840 1.7315460 1.7736068 1.7926105 1.8078217 1.8119457 1.8578143 1.9178708 1.9322329 1.9780056 1.9921558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5536.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3506.240 Mflops Seclr4(Backtransform (CPU)) : 0.010 2275.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.40000 0.11111 242 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419554 -3.2408020 -3.2375712 -3.2364233 -3.2158037 -3.2155423 -1.6950661 -1.6911392 -0.7977353 -0.7838772 -0.5311813 -0.5155716 -0.5097692 -0.4978307 -0.3959062 -0.3706988 -0.1409768 -0.1102745 0.2675571 0.2737487 0.3188602 0.3278058 0.3635714 0.3730144 0.3915591 0.3978570 0.4181111 0.4287636 0.4414418 0.4510147 0.5112396 0.5372957 0.5662556 0.5777427 0.5890636 0.6012471 0.6662043 0.6675163 0.7109777 0.7245484 0.8523658 0.8580407 0.8665628 0.8675067 0.8734220 0.8781493 0.8839623 0.8872250 0.8884991 0.8917994 0.8990811 0.9028716 0.9074704 0.9086701 0.9160842 0.9288356 0.9931725 0.9970071 1.0351061 1.0457506 1.0813065 1.0937000 1.1033941 1.1108703 1.1907190 1.2022751 1.2659912 1.2853326 1.2991804 1.3501606 1.3529570 1.3811361 1.4297253 1.4672905 1.5475065 1.5584228 1.6275173 1.6450568 1.7329180 1.7711302 1.7932061 1.8038340 1.8148250 1.8555972 1.9044953 1.9302569 1.9728547 1.9942588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8817.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6613.062 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3712.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 2284.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.40000 0.22222 243 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419552 -3.2408018 -3.2375712 -3.2364239 -3.2158043 -3.2155420 -1.6950654 -1.6911400 -0.7977391 -0.7838771 -0.5313688 -0.5154796 -0.5096723 -0.4977814 -0.3959115 -0.3707692 -0.1406569 -0.1103147 0.2616631 0.2707001 0.3269834 0.3312257 0.3632854 0.3690972 0.3939188 0.4016962 0.4170987 0.4259523 0.4402093 0.4521619 0.5110835 0.5373809 0.5669604 0.5782509 0.5892730 0.6010385 0.6646519 0.6663438 0.7101848 0.7244483 0.8516673 0.8583009 0.8657511 0.8690811 0.8738970 0.8778134 0.8841655 0.8876852 0.8887416 0.8931196 0.8980215 0.9025081 0.9075526 0.9095322 0.9165865 0.9380848 0.9911626 1.0011372 1.0342645 1.0369797 1.0815854 1.0970181 1.1020619 1.1153857 1.1786718 1.1892491 1.2436271 1.2892127 1.2971895 1.3428365 1.3577425 1.4001994 1.4356437 1.4733254 1.5448982 1.5835142 1.6487800 1.6588740 1.7367126 1.7663233 1.7909847 1.8005998 1.8172575 1.8488055 1.8807612 1.9206231 1.9536789 1.9963875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3971.774 Mflops Seclr4(Backtransform (CPU)) : 0.010 2287.736 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.40000 0.33333 244 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419544 -3.2408013 -3.2375699 -3.2364236 -3.2158046 -3.2155422 -1.6950645 -1.6911409 -0.7977433 -0.7838767 -0.5315759 -0.5153865 -0.5095547 -0.4977259 -0.3959171 -0.3708491 -0.1402885 -0.1103649 0.2565327 0.2672954 0.3311311 0.3401932 0.3618468 0.3647390 0.3960334 0.4075537 0.4153684 0.4232683 0.4366140 0.4542790 0.5108667 0.5374753 0.5678558 0.5786740 0.5896972 0.6007595 0.6615380 0.6663562 0.7094699 0.7240345 0.8521386 0.8588908 0.8647579 0.8703403 0.8742802 0.8764348 0.8852971 0.8875521 0.8901179 0.8936973 0.8973990 0.9027850 0.9077452 0.9104673 0.9204792 0.9485032 0.9879954 1.0064605 1.0208602 1.0380957 1.0810831 1.0978007 1.1075635 1.1201189 1.1610188 1.1739797 1.2284989 1.2938277 1.2988892 1.3339877 1.3556946 1.4099328 1.4404225 1.4903229 1.5503905 1.6044924 1.6717997 1.6827056 1.7408366 1.7667694 1.7824255 1.7987522 1.8186097 1.8385620 1.8591156 1.9068185 1.9318694 1.9659931 1.9903705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6868.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7359.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3615.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 2269.722 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.40000 0.44444 245 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2419537 -3.2408013 -3.2375699 -3.2364231 -3.2158037 -3.2155413 -1.6950639 -1.6911415 -0.7977463 -0.7838763 -0.5317081 -0.5153321 -0.5094734 -0.4976898 -0.3959208 -0.3709018 -0.1400453 -0.1104003 0.2537247 0.2651202 0.3338073 0.3469311 0.3586718 0.3632449 0.3976306 0.4097577 0.4152797 0.4236186 0.4318081 0.4558543 0.5107037 0.5375371 0.5685083 0.5788306 0.5901120 0.6005352 0.6594823 0.6663627 0.7090818 0.7236253 0.8530491 0.8589359 0.8642139 0.8708702 0.8747238 0.8752082 0.8859133 0.8875830 0.8912663 0.8935548 0.8970338 0.9034445 0.9078267 0.9106058 0.9257564 0.9546441 0.9874167 1.0060750 1.0139249 1.0380129 1.0801193 1.0984783 1.1179029 1.1237735 1.1409090 1.1657873 1.2218293 1.2967504 1.3000357 1.3284333 1.3540245 1.4124624 1.4413680 1.5007806 1.5722065 1.5985198 1.7005699 1.7017179 1.7450201 1.7644846 1.7781942 1.7918940 1.8205010 1.8329018 1.8407834 1.8973838 1.9208289 1.9360816 1.9831371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3537.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 1131.435 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45000 0.00000 246 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2417586 -3.2411753 -3.2372077 -3.2366266 -3.2157395 -3.2156065 -1.6937598 -1.6917689 -0.7966548 -0.7897875 -0.5270868 -0.5188336 -0.5080036 -0.5014086 -0.3884224 -0.3756876 -0.1313067 -0.1154606 0.2664857 0.2692392 0.3180900 0.3240002 0.3683525 0.3730275 0.4004647 0.4019459 0.4215386 0.4342770 0.4394240 0.4434981 0.5172274 0.5297589 0.5671911 0.5737037 0.5878556 0.5963101 0.6624016 0.6632053 0.7150043 0.7213333 0.8533887 0.8560795 0.8654846 0.8662922 0.8759700 0.8786495 0.8835368 0.8855284 0.8887344 0.8901837 0.9019082 0.9040465 0.9073902 0.9085169 0.9165490 0.9244098 0.9903383 0.9914977 1.0311483 1.0451556 1.0892066 1.0998479 1.1052965 1.1111956 1.1952996 1.2049900 1.2723087 1.2802177 1.3372949 1.3429924 1.3556474 1.3775513 1.4470776 1.4663844 1.5581959 1.5887972 1.6136708 1.6242271 1.7311689 1.7463893 1.7466143 1.7755961 1.8283721 1.8503920 1.9191319 1.9233594 1.9965534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 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 87 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6242.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3537.360 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.870 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45000 0.11111 247 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417584 -3.2411752 -3.2372077 -3.2366266 -3.2157384 -3.2156057 -1.6937597 -1.6917690 -0.7966556 -0.7897876 -0.5271427 -0.5188429 -0.5079499 -0.5013742 -0.3884330 -0.3757109 -0.1311966 -0.1154261 0.2637644 0.2672839 0.3218961 0.3260218 0.3683653 0.3727685 0.4000235 0.4030644 0.4209153 0.4329893 0.4407616 0.4428918 0.5171381 0.5296593 0.5675668 0.5741706 0.5876709 0.5961643 0.6620144 0.6622701 0.7146338 0.7211431 0.8532456 0.8563069 0.8660304 0.8665935 0.8757294 0.8785380 0.8839243 0.8866362 0.8887785 0.8907409 0.9015732 0.9037904 0.9071168 0.9085185 0.9177050 0.9271668 0.9902539 0.9930184 1.0308571 1.0421055 1.0888968 1.1012596 1.1042076 1.1126624 1.1894912 1.1989263 1.2725493 1.2824479 1.3124137 1.3473420 1.3659162 1.3835480 1.4508910 1.4703647 1.5666624 1.5870254 1.6225082 1.6304409 1.7325078 1.7448839 1.7478148 1.7743116 1.8281139 1.8491211 1.9066731 1.9205258 1.9847542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6151.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3168.722 Mflops Seclr4(Backtransform (CPU)) : 0.010 2266.495 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.25000 0.45000 0.22222 248 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417584 -3.2411737 -3.2372065 -3.2366260 -3.2157387 -3.2156058 -1.6937593 -1.6917694 -0.7966590 -0.7897882 -0.5272819 -0.5188671 -0.5078148 -0.5012889 -0.3884594 -0.3757695 -0.1309165 -0.1153401 0.2580718 0.2627851 0.3296917 0.3318841 0.3681761 0.3709837 0.4016884 0.4044807 0.4197503 0.4302474 0.4392718 0.4447249 0.5169133 0.5294303 0.5685624 0.5753610 0.5872115 0.5957431 0.6596067 0.6613210 0.7138080 0.7205698 0.8535153 0.8571447 0.8661289 0.8676147 0.8752830 0.8774777 0.8852729 0.8877129 0.8895986 0.8921642 0.9011323 0.9036940 0.9068734 0.9083530 0.9218287 0.9347335 0.9897678 0.9967370 1.0294961 1.0332724 1.0890991 1.1005379 1.1069377 1.1164000 1.1753127 1.1833350 1.2689675 1.2871851 1.2961790 1.3335475 1.3740902 1.3952776 1.4619951 1.4812993 1.5849599 1.5929864 1.6398612 1.6489187 1.7351622 1.7442902 1.7483007 1.7693442 1.8281483 1.8451218 1.8833768 1.9075278 1.9578795 1.9891983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1009 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1009 128 allocate hpanel 1.0 MB dimensions 1009 128 allocate spanelus 1.0 MB dimensions 1009 128 allocate slen 1.0 MB dimensions 1009 128 allocate x2 1.0 MB dimensions 1009 128 allocate legendre 12.8 MB dimensions 1009 13 128 allocate al,bl (row) 0.3 MB dimensions 1009 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1009 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6848.292 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6848.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3112.860 Mflops Seclr4(Backtransform (CPU)) : 0.010 2239.778 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45000 0.33333 249 MATRIX SIZE 1009 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417576 -3.2411734 -3.2372060 -3.2366254 -3.2157382 -3.2156057 -1.6937588 -1.6917698 -0.7966622 -0.7897892 -0.5274368 -0.5188974 -0.5076612 -0.5011929 -0.3884894 -0.3758362 -0.1305945 -0.1152445 0.2528597 0.2582410 0.3357976 0.3409861 0.3666194 0.3678217 0.4058613 0.4062875 0.4190119 0.4270360 0.4348746 0.4475168 0.5166557 0.5292039 0.5698140 0.5767231 0.5866975 0.5951373 0.6566794 0.6603923 0.7130007 0.7198215 0.8546018 0.8579839 0.8656658 0.8684261 0.8749194 0.8763472 0.8863457 0.8878566 0.8913170 0.8934769 0.9004879 0.9039260 0.9068429 0.9081954 0.9292956 0.9451819 0.9887524 1.0003953 1.0207308 1.0263366 1.0905292 1.1004874 1.1135467 1.1211638 1.1579887 1.1646698 1.2603133 1.2911335 1.2930855 1.3215703 1.3748433 1.4004182 1.4707683 1.4982485 1.5954932 1.6170534 1.6627868 1.6726587 1.7344869 1.7460868 1.7487356 1.7612481 1.8296111 1.8372869 1.8598777 1.8916443 1.9322487 1.9631433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6909.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3543.363 Mflops Seclr4(Backtransform (CPU)) : 0.010 2278.720 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45000 0.44444 250 MATRIX SIZE 1012 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2417578 -3.2411732 -3.2372062 -3.2366261 -3.2157388 -3.2156053 -1.6937586 -1.6917701 -0.7966652 -0.7897904 -0.5275359 -0.5189183 -0.5075618 -0.5011309 -0.3885097 -0.3758805 -0.1303827 -0.1151837 0.2499219 0.2555115 0.3401579 0.3476231 0.3632152 0.3660370 0.4083425 0.4093512 0.4189640 0.4258107 0.4295558 0.4491567 0.5164800 0.5290778 0.5707360 0.5775731 0.5864198 0.5946278 0.6547442 0.6597740 0.7125293 0.7192859 0.8556166 0.8582620 0.8651655 0.8687510 0.8747376 0.8753019 0.8866672 0.8878256 0.8921788 0.8938607 0.9000600 0.9042241 0.9065513 0.9078936 0.9367327 0.9533436 0.9890267 0.9993686 1.0122011 1.0224291 1.0918124 1.1031583 1.1227517 1.1256654 1.1398258 1.1520202 1.2545983 1.2916757 1.2952679 1.3142811 1.3746331 1.4014006 1.4740805 1.5099886 1.6096736 1.6267287 1.6904755 1.6914118 1.7287178 1.7350171 1.7560618 1.7598423 1.8243666 1.8301779 1.8457562 1.8841705 1.9196452 1.9356887 1.9946299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 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) 70 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7242.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5717.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 2194.695 Mflops Seclr4(Backtransform (CPU)) : 0.010 2272.086 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.25000 0.50000 0.00000 251 MATRIX SIZE 1028 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2414969 -3.2414969 -3.2368912 -3.2368912 -3.2156729 -3.2156729 -1.6926477 -1.6926477 -0.7940521 -0.7940521 -0.5228521 -0.5228521 -0.5049547 -0.5049547 -0.3816709 -0.3816709 -0.1225788 -0.1225788 0.2661580 0.2661580 0.3211204 0.3211204 0.3712448 0.3712448 0.4038863 0.4038863 0.4298398 0.4298398 0.4392443 0.4392443 0.5232098 0.5232098 0.5698237 0.5698237 0.5910749 0.5910749 0.6613086 0.6613086 0.7182802 0.7182802 0.8542820 0.8542820 0.8655482 0.8655482 0.8778061 0.8778061 0.8839270 0.8839270 0.8892952 0.8892952 0.9036071 0.9036071 0.9072439 0.9072439 0.9209593 0.9209593 0.9887191 0.9887191 1.0370311 1.0370311 1.0964719 1.0964719 1.1096567 1.1096567 1.1995940 1.1995940 1.2746154 1.2746154 1.3491625 1.3491625 1.3644891 1.3644891 1.4595103 1.4595103 1.5864864 1.5864864 1.6171277 1.6171277 1.7215470 1.7215470 1.7528975 1.7528975 1.8408342 1.8408342 1.9207218 1.9207218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8791.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6205.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3801.722 Mflops Seclr4(Backtransform (CPU)) : 0.010 2279.913 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.50000 0.11111 252 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414964 -3.2414964 -3.2368894 -3.2368894 -3.2156718 -3.2156718 -1.6926476 -1.6926476 -0.7940519 -0.7940519 -0.5228867 -0.5228867 -0.5049073 -0.5049073 -0.3816878 -0.3816878 -0.1224997 -0.1224997 0.2637314 0.2637314 0.3242035 0.3242035 0.3712793 0.3712793 0.4036813 0.4036813 0.4299000 0.4299000 0.4389378 0.4389378 0.5230883 0.5230883 0.5702997 0.5702997 0.5908717 0.5908717 0.6606205 0.6606205 0.7179637 0.7179637 0.8546851 0.8546851 0.8660281 0.8660281 0.8775780 0.8775780 0.8851672 0.8851672 0.8896721 0.8896721 0.9038052 0.9038052 0.9071431 0.9071431 0.9231052 0.9231052 0.9896408 0.9896408 1.0354578 1.0354578 1.0962689 1.0962689 1.1104772 1.1104772 1.1932124 1.1932124 1.2768716 1.2768716 1.3328963 1.3328963 1.3770030 1.3770030 1.4652329 1.4652329 1.5916869 1.5916869 1.6222108 1.6222108 1.7221106 1.7221106 1.7526845 1.7526845 1.8402363 1.8402363 1.9132283 1.9132283 1.9980843 1.9980843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 3824.173 Mflops Seclr4(Backtransform (CPU)) : 0.010 2288.880 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.50000 0.22222 253 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414961 -3.2414961 -3.2368895 -3.2368895 -3.2156724 -3.2156724 -1.6926476 -1.6926476 -0.7940544 -0.7940544 -0.5229748 -0.5229748 -0.5047907 -0.5047907 -0.3817327 -0.3817327 -0.1223002 -0.1223002 0.2584260 0.2584260 0.3314057 0.3314057 0.3707428 0.3707428 0.4039700 0.4039700 0.4294682 0.4294682 0.4382687 0.4382687 0.5227871 0.5227871 0.5715456 0.5715456 0.5902696 0.5902696 0.6588345 0.6588345 0.7171758 0.7171758 0.8553372 0.8553372 0.8665452 0.8665452 0.8764734 0.8764734 0.8865382 0.8865382 0.8908185 0.8908185 0.9035354 0.9035354 0.9063512 0.9063512 0.9290223 0.9290223 0.9915695 0.9915695 1.0302101 1.0302101 1.0958413 1.0958413 1.1135861 1.1135861 1.1775518 1.1775518 1.2811568 1.2811568 1.3137211 1.3137211 1.3860765 1.3860765 1.4793760 1.4793760 1.6070342 1.6070342 1.6356999 1.6356999 1.7241888 1.7241888 1.7502664 1.7502664 1.8387165 1.8387165 1.8942701 1.8942701 1.9708762 1.9708762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5454.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 2467.699 Mflops Seclr4(Backtransform (CPU)) : 0.010 2253.117 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.25000 0.50000 0.33333 254 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414950 -3.2414950 -3.2368889 -3.2368889 -3.2156715 -3.2156715 -1.6926476 -1.6926476 -0.7940564 -0.7940564 -0.5230734 -0.5230734 -0.5046588 -0.5046588 -0.3817830 -0.3817830 -0.1220720 -0.1220720 0.2533516 0.2533516 0.3393648 0.3393648 0.3686724 0.3686724 0.4060768 0.4060768 0.4276089 0.4276089 0.4378362 0.4378362 0.5224893 0.5224893 0.5731109 0.5731109 0.5894366 0.5894366 0.6567900 0.6567900 0.7163284 0.7163284 0.8564809 0.8564809 0.8666942 0.8666942 0.8755480 0.8755480 0.8871754 0.8871754 0.8924095 0.8924095 0.9037012 0.9037012 0.9061177 0.9061177 0.9384399 0.9384399 0.9930848 0.9930848 1.0217501 1.0217501 1.0972987 1.0972987 1.1191079 1.1191079 1.1587679 1.1587679 1.2845547 1.2845547 1.2999962 1.2999962 1.3888274 1.3888274 1.4932903 1.4932903 1.6304521 1.6304521 1.6524714 1.6524714 1.7288164 1.7288164 1.7433729 1.7433729 1.8359272 1.8359272 1.8739998 1.8739998 1.9450943 1.9450943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 11791.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6242.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3368.914 Mflops Seclr4(Backtransform (CPU)) : 0.010 2288.880 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.50000 0.44444 255 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2414957 -3.2414957 -3.2368890 -3.2368890 -3.2156724 -3.2156724 -1.6926477 -1.6926477 -0.7940590 -0.7940590 -0.5231372 -0.5231372 -0.5045739 -0.5045739 -0.3818171 -0.3818171 -0.1219233 -0.1219233 0.2504079 0.2504079 0.3451463 0.3451463 0.3659278 0.3659278 0.4089838 0.4089838 0.4250820 0.4250820 0.4377470 0.4377470 0.5223124 0.5223124 0.5742435 0.5742435 0.5887654 0.5887654 0.6554382 0.6554382 0.7157903 0.7157903 0.8571338 0.8571338 0.8665458 0.8665458 0.8747434 0.8747434 0.8872384 0.8872384 0.8930283 0.8930283 0.9037689 0.9037689 0.9056473 0.9056473 0.9470680 0.9470680 0.9928499 0.9928499 1.0143042 1.0143042 1.1001627 1.1001627 1.1266730 1.1266730 1.1418972 1.1418972 1.2862242 1.2862242 1.2928641 1.2928641 1.3892740 1.3892740 1.5007602 1.5007602 1.6511775 1.6511775 1.6654127 1.6654127 1.7262039 1.7262039 1.7424091 1.7424091 1.8275137 1.8275137 1.8665147 1.8665147 1.9260313 1.9260313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1027 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1027 128 allocate hpanel 1.0 MB dimensions 1027 128 allocate spanelus 1.0 MB dimensions 1027 128 allocate slen 1.0 MB dimensions 1027 128 allocate x2 1.0 MB dimensions 1027 128 allocate legendre 13.0 MB dimensions 1027 13 128 allocate al,bl (row) 0.3 MB dimensions 1027 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1027 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 6017.815 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 5158.127 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.750 1925.701 Mflops Seclr4(Backtransform (CPU)) : 0.020 1160.202 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.30000 0.30000 0.00000 256 MATRIX SIZE 1027 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2422259 -3.2404043 -3.2379598 -3.2361451 -3.2158827 -3.2154692 -1.6966578 -1.6904592 -0.7984438 -0.7757504 -0.5371063 -0.5147346 -0.5097139 -0.4940513 -0.4035593 -0.3639555 -0.1528216 -0.1051828 0.2813585 0.2823980 0.3026569 0.3314469 0.3573748 0.3728000 0.3822894 0.3944144 0.4093969 0.4295367 0.4379103 0.4621034 0.5022598 0.5523043 0.5586165 0.5823198 0.5940864 0.6072159 0.6703808 0.6817221 0.6973468 0.7260040 0.8569135 0.8594939 0.8602188 0.8705247 0.8710197 0.8743338 0.8855658 0.8877307 0.8885856 0.8932131 0.8960287 0.9001564 0.9062681 0.9116402 0.9175765 0.9221010 0.9899439 1.0230453 1.0368954 1.0630050 1.0793422 1.0808610 1.0930401 1.1001540 1.1988940 1.2288503 1.2435779 1.2799200 1.3036187 1.3285973 1.3476814 1.3716381 1.3989981 1.4563059 1.5181972 1.5278956 1.6564856 1.6740928 1.7493880 1.7559162 1.7755144 1.8319333 1.8667860 1.8956240 1.9159456 1.9252385 1.9642794 1.9747274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5337.313 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 1976.783 Mflops Seclr4(Backtransform (CPU)) : 0.010 2323.977 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.30000 0.30000 0.11111 257 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2422261 -3.2404046 -3.2379598 -3.2361442 -3.2158811 -3.2154669 -1.6966570 -1.6904597 -0.7984441 -0.7757485 -0.5372062 -0.5146091 -0.5097303 -0.4940529 -0.4035393 -0.3639804 -0.1527045 -0.1052515 0.2766219 0.2829258 0.3084396 0.3298478 0.3573271 0.3732807 0.3763972 0.4003866 0.4109864 0.4278853 0.4381473 0.4615501 0.5022718 0.5528063 0.5584958 0.5823048 0.5944002 0.6072125 0.6706514 0.6805009 0.6973280 0.7264010 0.8542283 0.8574968 0.8658326 0.8680743 0.8735056 0.8744861 0.8857642 0.8871265 0.8891863 0.8942493 0.8943782 0.9018945 0.9048218 0.9118169 0.9145715 0.9290901 0.9917878 1.0230212 1.0308786 1.0607163 1.0791620 1.0867572 1.0920077 1.1019168 1.1947894 1.2333262 1.2392043 1.2491411 1.3151418 1.3444061 1.3464470 1.3772412 1.3996275 1.4483138 1.5136713 1.5469958 1.6585110 1.6809789 1.7503825 1.7562094 1.7742477 1.8267027 1.8650381 1.8991801 1.9159233 1.9238418 1.9433700 1.9856199 1.9948553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5487.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2074.807 Mflops Seclr4(Backtransform (CPU)) : 0.010 2287.736 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.30000 0.22222 258 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2422254 -3.2404031 -3.2379574 -3.2361441 -3.2158815 -3.2154660 -1.6966558 -1.6904609 -0.7984463 -0.7757439 -0.5374538 -0.5142971 -0.5097715 -0.4940589 -0.4034880 -0.3640431 -0.1524070 -0.1054279 0.2692243 0.2843265 0.3164381 0.3286034 0.3571172 0.3679377 0.3741572 0.4092059 0.4147808 0.4236308 0.4386676 0.4600274 0.5022663 0.5541190 0.5581727 0.5822529 0.5951666 0.6071674 0.6713490 0.6775845 0.6972667 0.7270913 0.8505305 0.8592751 0.8650724 0.8709510 0.8741189 0.8756568 0.8855743 0.8868208 0.8898486 0.8920185 0.8973596 0.9026960 0.9040617 0.9118157 0.9128752 0.9395570 0.9950185 1.0191724 1.0230091 1.0571419 1.0791567 1.0904767 1.0967691 1.1054070 1.1870858 1.2084579 1.2316282 1.2420816 1.3226674 1.3435374 1.3522424 1.3920663 1.4008789 1.4540540 1.5032782 1.5812920 1.6648217 1.6977739 1.7528897 1.7581575 1.7724051 1.8146993 1.8601722 1.8980584 1.9155455 1.9169117 1.9342907 1.9643139 1.9769536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6187.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 4249.988 Mflops Seclr4(Backtransform (CPU)) : 0.020 1150.647 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.30000 0.33333 259 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2422259 -3.2404037 -3.2379573 -3.2361437 -3.2158825 -3.2154674 -1.6966545 -1.6904623 -0.7984492 -0.7757393 -0.5377285 -0.5139502 -0.5098181 -0.4940665 -0.4034310 -0.3641153 -0.1520644 -0.1056344 0.2635702 0.2860483 0.3160172 0.3351559 0.3562902 0.3616309 0.3748281 0.4166711 0.4173714 0.4196065 0.4393350 0.4579827 0.5022017 0.5556394 0.5577939 0.5821882 0.5960088 0.6071285 0.6721271 0.6744837 0.6971932 0.7273966 0.8491484 0.8610841 0.8622590 0.8733991 0.8738695 0.8770459 0.8851859 0.8865963 0.8897660 0.8899740 0.8984966 0.9046363 0.9059440 0.9115592 0.9120223 0.9489534 0.9914946 1.0143268 1.0228537 1.0559735 1.0762095 1.0894999 1.1078448 1.1087875 1.1748916 1.1800556 1.2232759 1.2501989 1.3286637 1.3405325 1.3489138 1.3917036 1.4018250 1.4927495 1.4928653 1.5969387 1.6843672 1.7172168 1.7549883 1.7648020 1.7724201 1.8051153 1.8477219 1.8883674 1.9014672 1.9163552 1.9257454 1.9489245 1.9524778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8611.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6458.527 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3532.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 2274.219 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.30000 0.44444 260 MATRIX SIZE 1011 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2422267 -3.2404033 -3.2379566 -3.2361437 -3.2158813 -3.2154666 -1.6966536 -1.6904633 -0.7984500 -0.7757371 -0.5379041 -0.5137266 -0.5098485 -0.4940717 -0.4033945 -0.3641624 -0.1518382 -0.1057716 0.2606277 0.2872610 0.3138173 0.3413620 0.3545114 0.3593649 0.3751964 0.4139003 0.4211120 0.4213812 0.4399045 0.4563804 0.5021282 0.5566691 0.5575584 0.5821452 0.5965367 0.6071083 0.6725740 0.6726494 0.6971471 0.7273652 0.8494756 0.8602765 0.8625281 0.8723134 0.8755751 0.8778223 0.8850833 0.8873516 0.8886214 0.8900535 0.8978773 0.9067715 0.9097961 0.9114021 0.9117060 0.9534485 0.9851117 1.0155348 1.0227558 1.0572179 1.0727973 1.0889669 1.1109036 1.1182522 1.1517912 1.1759488 1.2185978 1.2549782 1.3331057 1.3387087 1.3439378 1.3893006 1.4022379 1.4863815 1.5385462 1.5780774 1.7136253 1.7327667 1.7527262 1.7715267 1.7818899 1.8057752 1.8173112 1.8848498 1.8907814 1.9037003 1.9162921 1.9269622 1.9649234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6671.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3649.445 Mflops Seclr4(Backtransform (CPU)) : 0.010 2350.089 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.35000 0.00000 261 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2422420 -3.2408345 -3.2375429 -3.2361424 -3.2158336 -3.2155131 -1.6952972 -1.6904970 -0.7999508 -0.7830428 -0.5357396 -0.5156137 -0.5119713 -0.4967346 -0.3949005 -0.3647930 -0.1437788 -0.1060662 0.2732282 0.2733100 0.3046023 0.3274377 0.3661726 0.3842319 0.3872522 0.3955077 0.4131480 0.4297574 0.4405024 0.4603502 0.5068915 0.5449429 0.5563377 0.5806693 0.5863439 0.6071176 0.6608738 0.6676592 0.6992196 0.7202624 0.8571014 0.8583053 0.8625683 0.8702149 0.8720001 0.8753668 0.8868450 0.8870755 0.8901277 0.8923951 0.8977248 0.9023101 0.9058063 0.9112256 0.9162128 0.9202624 0.9974503 1.0134717 1.0430709 1.0502499 1.0870502 1.0916834 1.0961461 1.1107881 1.2044919 1.2221409 1.2581952 1.2731495 1.3137160 1.3460454 1.3653823 1.3838757 1.4122115 1.4638880 1.5234805 1.5420770 1.6525907 1.6610140 1.7332307 1.7783577 1.7817345 1.8229686 1.8509276 1.8596985 1.9000009 1.9260150 1.9686899 1.9709949 1.9804917 1.9981968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5618.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3388.770 Mflops Seclr4(Backtransform (CPU)) : 0.010 2350.089 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.35000 0.11111 262 MATRIX SIZE 1022 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2422420 -3.2408345 -3.2375424 -3.2361428 -3.2158328 -3.2155124 -1.6952969 -1.6904973 -0.7999515 -0.7830416 -0.5358264 -0.5155269 -0.5119772 -0.4967281 -0.3948799 -0.3648106 -0.1436631 -0.1061050 0.2684898 0.2740324 0.3095475 0.3266191 0.3660939 0.3801110 0.3867300 0.4009722 0.4140799 0.4285205 0.4408247 0.4598728 0.5068250 0.5450901 0.5563775 0.5807568 0.5866012 0.6070994 0.6611232 0.6662465 0.6991275 0.7203229 0.8544810 0.8587384 0.8657624 0.8684817 0.8735640 0.8757186 0.8864524 0.8872335 0.8898896 0.8938292 0.8965104 0.9032352 0.9050574 0.9112370 0.9139641 0.9262296 0.9986057 1.0125735 1.0368176 1.0512603 1.0849806 1.0958130 1.0967505 1.1111907 1.2016512 1.2205650 1.2547316 1.2600297 1.3152108 1.3541621 1.3629032 1.3923796 1.4139150 1.4611249 1.5161889 1.5593159 1.6621209 1.6638768 1.7349835 1.7768323 1.7811869 1.8195446 1.8449929 1.8618806 1.8964217 1.9245727 1.9564430 1.9735223 1.9849175 1.9993666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8739.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3585.546 Mflops Seclr4(Backtransform (CPU)) : 0.020 1148.385 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.35000 0.22222 263 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2422421 -3.2408339 -3.2375423 -3.2361417 -3.2158324 -3.2155120 -1.6952959 -1.6904982 -0.7999538 -0.7830379 -0.5360423 -0.5153127 -0.5119883 -0.4967129 -0.3948267 -0.3648544 -0.1433685 -0.1062056 0.2610851 0.2742916 0.3159876 0.3282756 0.3657448 0.3729650 0.3878614 0.4091919 0.4158740 0.4253170 0.4416855 0.4586535 0.5066286 0.5454206 0.5565220 0.5809203 0.5873309 0.6070646 0.6617516 0.6627295 0.6989278 0.7203015 0.8521863 0.8597406 0.8654309 0.8705532 0.8743380 0.8764565 0.8863219 0.8873451 0.8899864 0.8939686 0.8978793 0.9039343 0.9060903 0.9108517 0.9127671 0.9366152 0.9990854 1.0110690 1.0256658 1.0514184 1.0819292 1.0964870 1.1047348 1.1123339 1.1943240 1.2160765 1.2239994 1.2646074 1.3200840 1.3547373 1.3596743 1.4017323 1.4192747 1.4753805 1.5015212 1.5936290 1.6693012 1.6861119 1.7402703 1.7739968 1.7794786 1.8099851 1.8344339 1.8643397 1.8852198 1.9175285 1.9549980 1.9670969 1.9725263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5487.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2014.668 Mflops Seclr4(Backtransform (CPU)) : 0.010 2287.736 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.35000 0.33333 264 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2422417 -3.2408333 -3.2375427 -3.2361417 -3.2158325 -3.2155131 -1.6952950 -1.6904994 -0.7999573 -0.7830334 -0.5362818 -0.5150823 -0.5119951 -0.4966960 -0.3947662 -0.3649043 -0.1430291 -0.1063254 0.2550494 0.2744321 0.3155458 0.3368832 0.3641871 0.3682751 0.3890513 0.4147664 0.4177367 0.4224785 0.4424223 0.4573489 0.5063447 0.5457366 0.5567781 0.5810122 0.5882792 0.6070110 0.6587799 0.6624721 0.6987345 0.7200046 0.8518988 0.8609386 0.8632373 0.8731543 0.8743374 0.8765191 0.8863336 0.8875432 0.8900508 0.8922670 0.8991507 0.9055589 0.9097055 0.9107065 0.9129284 0.9476057 0.9924222 1.0117414 1.0172448 1.0525467 1.0764596 1.0972293 1.1130763 1.1155382 1.1797706 1.2029795 1.2114383 1.2702194 1.3254252 1.3501911 1.3549565 1.4020886 1.4218300 1.4847834 1.5180839 1.6157404 1.6832374 1.7117684 1.7483613 1.7724178 1.7788119 1.8004323 1.8225484 1.8661858 1.8726737 1.9066106 1.9337112 1.9440152 1.9718826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5843.733 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5259.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 2862.236 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.35000 0.44444 265 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2422434 -3.2408338 -3.2375426 -3.2361420 -3.2158329 -3.2155122 -1.6952942 -1.6905001 -0.7999586 -0.7830311 -0.5364352 -0.5149391 -0.5119951 -0.4966851 -0.3947280 -0.3649373 -0.1428052 -0.1064066 0.2518121 0.2744473 0.3142737 0.3436397 0.3617451 0.3671655 0.3899186 0.4127540 0.4210318 0.4232309 0.4422838 0.4567176 0.5061138 0.5459053 0.5570070 0.5810332 0.5889591 0.6069715 0.6562342 0.6629437 0.6986243 0.7196877 0.8526857 0.8603222 0.8629783 0.8735306 0.8750540 0.8761712 0.8862771 0.8880461 0.8904506 0.8909595 0.8985952 0.9065614 0.9103595 0.9113248 0.9168093 0.9542539 0.9854331 1.0101228 1.0149589 1.0553228 1.0706984 1.0980092 1.1145225 1.1252300 1.1619787 1.1962691 1.2087615 1.2739138 1.3291251 1.3467952 1.3508051 1.4016748 1.4228175 1.4765728 1.5622441 1.6021182 1.7059621 1.7292868 1.7604742 1.7706855 1.7807397 1.7938669 1.8113277 1.8651370 1.8673321 1.8977722 1.9034356 1.9248156 1.9806412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5843.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3420.722 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.40000 0.00000 266 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421813 -3.2412234 -3.2371667 -3.2362133 -3.2157806 -3.2155620 -1.6940076 -1.6907333 -0.8005878 -0.7894099 -0.5329919 -0.5177839 -0.5120213 -0.4999462 -0.3874432 -0.3671809 -0.1346352 -0.1084431 0.2653832 0.2663585 0.3083128 0.3237445 0.3739278 0.3861171 0.3973498 0.3989253 0.4167424 0.4317953 0.4417762 0.4555560 0.5120601 0.5368891 0.5566782 0.5748429 0.5847635 0.6050705 0.6535413 0.6559825 0.7023294 0.7157341 0.8566766 0.8570888 0.8642762 0.8686345 0.8748718 0.8771434 0.8863743 0.8881890 0.8902009 0.8915529 0.8995666 0.9052276 0.9067136 0.9106319 0.9125264 0.9229815 1.0020620 1.0023479 1.0376171 1.0477711 1.0912735 1.0976803 1.1045610 1.1205608 1.2075760 1.2097320 1.2686868 1.2691767 1.3284701 1.3581885 1.3746233 1.3956497 1.4344942 1.4814561 1.5365685 1.5573263 1.6299981 1.6547285 1.7165373 1.7618498 1.7922603 1.8008750 1.8083910 1.8556716 1.9031196 1.9156222 1.9672524 1.9800881 1.9916283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 5038.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3526.966 Mflops Seclr4(Backtransform (CPU)) : 0.010 2310.353 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.40000 0.11111 267 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2421817 -3.2412232 -3.2371668 -3.2362134 -3.2157803 -3.2155625 -1.6940074 -1.6907335 -0.8005886 -0.7894090 -0.5330634 -0.5177657 -0.5119871 -0.4999309 -0.3874264 -0.3671896 -0.1345248 -0.1084435 0.2617358 0.2660129 0.3123600 0.3239528 0.3738517 0.3828291 0.3998202 0.4008054 0.4164475 0.4311436 0.4426320 0.4551192 0.5118902 0.5367273 0.5568559 0.5753153 0.5846268 0.6049997 0.6536252 0.6545915 0.7021830 0.7155940 0.8547467 0.8583871 0.8656344 0.8682434 0.8749853 0.8772100 0.8861496 0.8883025 0.8897812 0.8930909 0.8990493 0.9051055 0.9075917 0.9103416 0.9121906 0.9262704 1.0011141 1.0034672 1.0358666 1.0440742 1.0902466 1.0990456 1.1059632 1.1212646 1.2037017 1.2068917 1.2622238 1.2727245 1.3191967 1.3645347 1.3719253 1.4006186 1.4384172 1.4826266 1.5294281 1.5716571 1.6419205 1.6580481 1.7192521 1.7615356 1.7878775 1.8023808 1.8068012 1.8532198 1.8942335 1.9132190 1.9624968 1.9808830 1.9905468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5487.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2074.807 Mflops Seclr4(Backtransform (CPU)) : 0.020 1143.868 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.40000 0.22222 268 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2421818 -3.2412224 -3.2371663 -3.2362131 -3.2157802 -3.2155620 -1.6940067 -1.6907341 -0.8005901 -0.7894061 -0.5332408 -0.5177235 -0.5118974 -0.4998941 -0.3873816 -0.3672121 -0.1342424 -0.1084468 0.2549775 0.2645126 0.3179765 0.3277370 0.3734202 0.3772396 0.4017796 0.4073156 0.4158246 0.4292779 0.4440906 0.4544274 0.5114448 0.5363252 0.5573392 0.5765429 0.5842755 0.6048239 0.6510778 0.6538376 0.7018488 0.7151815 0.8538119 0.8594441 0.8658578 0.8695024 0.8750036 0.8775005 0.8866062 0.8885995 0.8900642 0.8950289 0.8987368 0.9050757 0.9096898 0.9098984 0.9134541 0.9349378 0.9975274 1.0063613 1.0276139 1.0388718 1.0883980 1.0985959 1.1124477 1.1233659 1.1933638 1.2004743 1.2472418 1.2785520 1.3146830 1.3604635 1.3688573 1.4074201 1.4466101 1.4919542 1.5230370 1.6033681 1.6637437 1.6708809 1.7272129 1.7601445 1.7790287 1.8033009 1.8048160 1.8457591 1.8755910 1.9072521 1.9504124 1.9693427 1.9903433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6889.096 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5740.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 2152.842 Mflops Seclr4(Backtransform (CPU)) : 0.010 2274.219 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.40000 0.33333 269 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2421818 -3.2412220 -3.2371660 -3.2362127 -3.2157800 -3.2155620 -1.6940060 -1.6907348 -0.8005920 -0.7894028 -0.5334380 -0.5176830 -0.5117920 -0.4998522 -0.3873314 -0.3672375 -0.1339176 -0.1084541 0.2490902 0.2626944 0.3191054 0.3365090 0.3708761 0.3741754 0.4036685 0.4119257 0.4173884 0.4268519 0.4433695 0.4551156 0.5108985 0.5358712 0.5579201 0.5779682 0.5839136 0.6045650 0.6470853 0.6540613 0.7015229 0.7146029 0.8543067 0.8601622 0.8646924 0.8714983 0.8750104 0.8768393 0.8871210 0.8888302 0.8909913 0.8944737 0.8990667 0.9061569 0.9096544 0.9103523 0.9195531 0.9463261 0.9913110 1.0080345 1.0151873 1.0367183 1.0848760 1.0982018 1.1223389 1.1261973 1.1786378 1.1939410 1.2331787 1.2844620 1.3165342 1.3521831 1.3652710 1.4091929 1.4502030 1.4920085 1.5472501 1.6306552 1.6771606 1.6993667 1.7345414 1.7581160 1.7753633 1.8005428 1.8061043 1.8343470 1.8567379 1.9002575 1.9295611 1.9441157 1.9863619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8585.842 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7359.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3815.930 Mflops Seclr4(Backtransform (CPU)) : 0.020 1134.861 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.40000 0.44444 270 MATRIX SIZE 1010 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2421808 -3.2412222 -3.2371659 -3.2362134 -3.2157804 -3.2155618 -1.6940055 -1.6907354 -0.8005932 -0.7894008 -0.5335645 -0.5176608 -0.5117213 -0.4998250 -0.3872985 -0.3672545 -0.1337031 -0.1084613 0.2458368 0.2614753 0.3193126 0.3428444 0.3680935 0.3734216 0.4051647 0.4116560 0.4210475 0.4261900 0.4407197 0.4564879 0.5105074 0.5355791 0.5583266 0.5788825 0.5837438 0.6043493 0.6444681 0.6541876 0.7013373 0.7141764 0.8553926 0.8601151 0.8641294 0.8725816 0.8752194 0.8758681 0.8871723 0.8887648 0.8916112 0.8936416 0.8991029 0.9069225 0.9099128 0.9101477 0.9269859 0.9550281 0.9857847 1.0032872 1.0097442 1.0364347 1.0816085 1.0988258 1.1279021 1.1332757 1.1637735 1.1902194 1.2261843 1.2881492 1.3185124 1.3467903 1.3629167 1.4089757 1.4509056 1.4879322 1.5816561 1.6292891 1.6974320 1.7204035 1.7313971 1.7622947 1.7799198 1.7996300 1.8069453 1.8238926 1.8430114 1.8950327 1.9103960 1.9195624 1.9847002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6535.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3319.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 2266.495 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.45000 0.00000 271 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2420451 -3.2415607 -3.2368390 -3.2363566 -3.2157264 -3.2156151 -1.6928613 -1.6912015 -0.8000265 -0.7944740 -0.5293635 -0.5213208 -0.5099869 -0.5034602 -0.3810119 -0.3708237 -0.1260183 -0.1125814 0.2605798 0.2614181 0.3123683 0.3200918 0.3796373 0.3852928 0.4006428 0.4062274 0.4215726 0.4370928 0.4393641 0.4491599 0.5174128 0.5295820 0.5585389 0.5677183 0.5880914 0.6003110 0.6487977 0.6490524 0.7055861 0.7120472 0.8561404 0.8564789 0.8651150 0.8671194 0.8771171 0.8780969 0.8861964 0.8886747 0.8891503 0.8906547 0.9019372 0.9051216 0.9100370 0.9101452 0.9134363 0.9233659 0.9948830 0.9983792 1.0363340 1.0472616 1.0940285 1.0980313 1.1154428 1.1256137 1.2033262 1.2065536 1.2675713 1.2704152 1.3448395 1.3631286 1.3809254 1.3976646 1.4626067 1.4896469 1.5653667 1.5753790 1.6169507 1.6355199 1.7072739 1.7249374 1.7581027 1.7683318 1.8318930 1.8522013 1.9042662 1.9066141 1.9746792 1.9856337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 2780.242 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.031 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.45000 0.11111 272 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420449 -3.2415604 -3.2368383 -3.2363558 -3.2157253 -3.2156155 -1.6928612 -1.6912016 -0.8000264 -0.7944733 -0.5294176 -0.5213360 -0.5099467 -0.5034360 -0.3809995 -0.3708245 -0.1259205 -0.1125416 0.2577720 0.2601304 0.3155818 0.3213921 0.3795563 0.3839253 0.4018619 0.4067345 0.4214974 0.4358502 0.4415981 0.4485545 0.5171293 0.5292394 0.5588638 0.5682481 0.5878265 0.6001343 0.6479628 0.6485672 0.7053993 0.7118394 0.8555420 0.8574312 0.8658451 0.8672493 0.8767205 0.8781916 0.8865451 0.8888633 0.8893095 0.8917159 0.9014814 0.9053099 0.9097176 0.9098295 0.9151889 0.9258622 0.9945250 0.9995699 1.0340965 1.0431505 1.0938244 1.0990307 1.1161763 1.1264387 1.1988360 1.2024382 1.2683399 1.2746141 1.3313446 1.3604445 1.3841224 1.4004799 1.4676413 1.4924080 1.5632582 1.5858238 1.6272330 1.6401255 1.7105421 1.7250253 1.7580678 1.7675102 1.8305716 1.8510532 1.8961365 1.9028152 1.9662296 1.9790564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5487.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3658.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.031 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.45000 0.22222 273 MATRIX SIZE 1014 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420452 -3.2415601 -3.2368384 -3.2363558 -3.2157257 -3.2156147 -1.6928609 -1.6912019 -0.8000272 -0.7944715 -0.5295531 -0.5213747 -0.5098470 -0.5033766 -0.3809691 -0.3708277 -0.1256705 -0.1124421 0.2519458 0.2569004 0.3209957 0.3263435 0.3789727 0.3803346 0.4057999 0.4078217 0.4218294 0.4339422 0.4443947 0.4476867 0.5164108 0.5283821 0.5597117 0.5696342 0.5871187 0.5996112 0.6451945 0.6479781 0.7049538 0.7112880 0.8555576 0.8583564 0.8662437 0.8681494 0.8760204 0.8777411 0.8872766 0.8887950 0.8906477 0.8937671 0.9009000 0.9053441 0.9090090 0.9096285 0.9203261 0.9328682 0.9935130 1.0019532 1.0269860 1.0331670 1.0934244 1.0989255 1.1206342 1.1297023 1.1885468 1.1922310 1.2690162 1.2821257 1.3151407 1.3488942 1.3842802 1.4043025 1.4772886 1.5005267 1.5669621 1.6120946 1.6480442 1.6535102 1.7193181 1.7258312 1.7573762 1.7659947 1.8280371 1.8464025 1.8762104 1.8938824 1.9461174 1.9604518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8611.369 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6078.614 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3444.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 2274.219 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.45000 0.33333 274 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420452 -3.2415588 -3.2368377 -3.2363558 -3.2157254 -3.2156151 -1.6928605 -1.6912023 -0.8000276 -0.7944696 -0.5297042 -0.5214200 -0.5097344 -0.5033093 -0.3809346 -0.3708308 -0.1253837 -0.1123302 0.2465467 0.2534764 0.3242732 0.3339329 0.3758723 0.3780203 0.4095455 0.4109306 0.4229791 0.4319880 0.4418781 0.4504464 0.5155958 0.5274450 0.5607217 0.5713239 0.5862369 0.5988702 0.6420638 0.6472981 0.7044958 0.7106487 0.8564779 0.8591602 0.8658610 0.8694261 0.8755062 0.8767202 0.8876387 0.8887487 0.8922360 0.8947909 0.9007255 0.9061378 0.9086838 0.9093358 0.9292455 0.9438317 0.9907369 1.0025507 1.0151230 1.0240631 1.0919265 1.0979697 1.1297614 1.1355064 1.1758776 1.1805245 1.2652830 1.2889974 1.3085545 1.3365345 1.3822227 1.4036792 1.4827768 1.5087125 1.5841962 1.6413277 1.6650392 1.6773674 1.7200970 1.7353519 1.7576630 1.7664618 1.8259635 1.8367019 1.8537844 1.8849448 1.9213404 1.9387213 1.9962954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1011 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1011 128 allocate hpanel 1.0 MB dimensions 1011 128 allocate spanelus 1.0 MB dimensions 1011 128 allocate slen 1.0 MB dimensions 1011 128 allocate x2 1.0 MB dimensions 1011 128 allocate legendre 12.8 MB dimensions 1011 13 128 allocate al,bl (row) 0.3 MB dimensions 1011 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1011 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) : 0.4 number of local orbitals, nlo (hamilt) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6889.096 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5740.913 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2222.289 Mflops Seclr4(Backtransform (CPU)) : 0.010 2274.219 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.45000 0.44444 275 MATRIX SIZE 1011 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2420447 -3.2415588 -3.2368382 -3.2363558 -3.2157249 -3.2156152 -1.6928603 -1.6912025 -0.8000286 -0.7944686 -0.5298013 -0.5214501 -0.5096615 -0.5032656 -0.3809124 -0.3708331 -0.1251948 -0.1122586 0.2434704 0.2513650 0.3260974 0.3390740 0.3731751 0.3766731 0.4116730 0.4140786 0.4237864 0.4324495 0.4372849 0.4526991 0.5150563 0.5268481 0.5614130 0.5725176 0.5856065 0.5982858 0.6400291 0.6468409 0.7042197 0.7102262 0.8572736 0.8594980 0.8656259 0.8702195 0.8753434 0.8758722 0.8878119 0.8886602 0.8928483 0.8949946 0.9006475 0.9070811 0.9079385 0.9091191 0.9384663 0.9540978 0.9867811 0.9963512 1.0079451 1.0200114 1.0901988 1.0980698 1.1390935 1.1430624 1.1618628 1.1728637 1.2610224 1.2934876 1.3076138 1.3285758 1.3810050 1.4018238 1.4847567 1.5120690 1.6029661 1.6562434 1.6804451 1.6964875 1.7181456 1.7379097 1.7631278 1.7715578 1.8233588 1.8279199 1.8364886 1.8810027 1.9069164 1.9152949 1.9868376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6169.248 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 2255.424 Mflops Seclr4(Backtransform (CPU)) : 0.010 2270.963 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.50000 0.00000 276 MATRIX SIZE 1016 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2418367 -3.2418367 -3.2365662 -3.2365662 -3.2156708 -3.2156708 -1.6919144 -1.6919144 -0.7980261 -0.7980261 -0.5253298 -0.5253298 -0.5069475 -0.5069475 -0.3754759 -0.3754759 -0.1185162 -0.1185162 0.2593054 0.2593054 0.3163220 0.3163220 0.3832217 0.3832217 0.4046321 0.4046321 0.4314435 0.4314435 0.4431624 0.4431624 0.5231441 0.5231441 0.5621496 0.5621496 0.5938854 0.5938854 0.6470274 0.6470274 0.7087847 0.7087847 0.8560387 0.8560387 0.8659170 0.8659170 0.8781882 0.8781882 0.8870263 0.8870263 0.8897266 0.8897266 0.9038962 0.9038962 0.9097012 0.9097012 0.9200407 0.9200407 0.9934616 0.9934616 1.0421739 1.0421739 1.0964581 1.0964581 1.1234233 1.1234233 1.2035976 1.2035976 1.2686869 1.2686869 1.3574622 1.3574622 1.3908793 1.3908793 1.4825123 1.4825123 1.5942535 1.5942535 1.6088816 1.6088816 1.7044698 1.7044698 1.7504446 1.7504446 1.8452192 1.8452192 1.9046160 1.9046160 1.9823533 1.9823533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5826.512 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5826.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 2453.268 Mflops Seclr4(Backtransform (CPU)) : 0.020 1135.482 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.50000 0.11111 277 MATRIX SIZE 1016 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418363 -3.2418363 -3.2365661 -3.2365661 -3.2156704 -3.2156704 -1.6919144 -1.6919144 -0.7980258 -0.7980258 -0.5253660 -0.5253660 -0.5069144 -0.5069144 -0.3754702 -0.3754702 -0.1184420 -0.1184420 0.2572300 0.2572300 0.3186404 0.3186404 0.3828649 0.3828649 0.4048011 0.4048011 0.4319808 0.4319808 0.4431224 0.4431224 0.5227747 0.5227747 0.5626086 0.5626086 0.5936082 0.5936082 0.6463742 0.6463742 0.7085679 0.7085679 0.8563368 0.8563368 0.8662805 0.8662805 0.8777341 0.8777341 0.8875661 0.8875661 0.8903351 0.8903351 0.9037090 0.9037090 0.9094084 0.9094084 0.9220009 0.9220009 0.9940270 0.9940270 1.0388592 1.0388592 1.0969393 1.0969393 1.1240779 1.1240779 1.1989679 1.1989679 1.2722333 1.2722333 1.3474883 1.3474883 1.3941885 1.3941885 1.4876200 1.4876200 1.5986030 1.5986030 1.6150966 1.6150966 1.7070676 1.7070676 1.7501723 1.7501723 1.8444124 1.8444124 1.8986954 1.8986954 1.9722496 1.9722496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6909.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6909.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 3838.643 Mflops Seclr4(Backtransform (CPU)) : 0.010 2253.117 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.50000 0.22222 278 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418360 -3.2418360 -3.2365655 -3.2365655 -3.2156696 -3.2156696 -1.6919144 -1.6919144 -0.7980251 -0.7980251 -0.5254562 -0.5254562 -0.5068321 -0.5068321 -0.3754556 -0.3754556 -0.1182532 -0.1182532 0.2525600 0.2525600 0.3240007 0.3240007 0.3812885 0.3812885 0.4063428 0.4063428 0.4326098 0.4326098 0.4432262 0.4432262 0.5218541 0.5218541 0.5638108 0.5638108 0.5928375 0.5928375 0.6447285 0.6447285 0.7080382 0.7080382 0.8570497 0.8570497 0.8669547 0.8669547 0.8770470 0.8770470 0.8880641 0.8880641 0.8921981 0.8921981 0.9036097 0.9036097 0.9091738 0.9091738 0.9280962 0.9280962 0.9951065 0.9951065 1.0297212 1.0297212 1.0970387 1.0970387 1.1278172 1.1278172 1.1881268 1.1881268 1.2797500 1.2797500 1.3297282 1.3297282 1.3959269 1.3959269 1.4984809 1.4984809 1.6125811 1.6125811 1.6306219 1.6306219 1.7146306 1.7146306 1.7493900 1.7493900 1.8421662 1.8421662 1.8833821 1.8833821 1.9494915 1.9494915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8791.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6205.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3606.762 Mflops Seclr4(Backtransform (CPU)) : 0.010 2279.913 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.50000 0.33333 279 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418364 -3.2418364 -3.2365660 -3.2365660 -3.2156703 -3.2156703 -1.6919144 -1.6919144 -0.7980247 -0.7980247 -0.5255580 -0.5255580 -0.5067400 -0.5067400 -0.3754401 -0.3754401 -0.1180386 -0.1180386 0.2479621 0.2479621 0.3295790 0.3295790 0.3785599 0.3785599 0.4098583 0.4098583 0.4318905 0.4318905 0.4437634 0.4437634 0.5208331 0.5208331 0.5652585 0.5652585 0.5918198 0.5918198 0.6428604 0.6428604 0.7074554 0.7074554 0.8577736 0.8577736 0.8673678 0.8673678 0.8760300 0.8760300 0.8881812 0.8881812 0.8935249 0.8935249 0.9038008 0.9038008 0.9085451 0.9085451 0.9380888 0.9380888 0.9946545 0.9946545 1.0178762 1.0178762 1.0961599 1.0961599 1.1359926 1.1359926 1.1749290 1.1749290 1.2872251 1.2872251 1.3137959 1.3137959 1.3945963 1.3945963 1.5074754 1.5074754 1.6290227 1.6290227 1.6542451 1.6542451 1.7230249 1.7230249 1.7498050 1.7498050 1.8373817 1.8373817 1.8662853 1.8662853 1.9251738 1.9251738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5585.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 2572.625 Mflops Seclr4(Backtransform (CPU)) : 0.010 2340.900 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.50000 0.44444 280 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2418358 -3.2418358 -3.2365666 -3.2365666 -3.2156705 -3.2156705 -1.6919145 -1.6919145 -0.7980249 -0.7980249 -0.5256241 -0.5256241 -0.5066807 -0.5066807 -0.3754294 -0.3754294 -0.1178978 -0.1178978 0.2452524 0.2452524 0.3331080 0.3331080 0.3763534 0.3763534 0.4133232 0.4133232 0.4303065 0.4303065 0.4443179 0.4443179 0.5201830 0.5201830 0.5662713 0.5662713 0.5910542 0.5910542 0.6416417 0.6416417 0.7070930 0.7070930 0.8584326 0.8584326 0.8675276 0.8675276 0.8752429 0.8752429 0.8882440 0.8882440 0.8938904 0.8938904 0.9039361 0.9039361 0.9081815 0.9081815 0.9485647 0.9485647 0.9901827 0.9901827 1.0105485 1.0105485 1.0955235 1.0955235 1.1470493 1.1470493 1.1615737 1.1615737 1.2938600 1.2938600 1.3024087 1.3024087 1.3931844 1.3931844 1.5118695 1.5118695 1.6376034 1.6376034 1.6807100 1.6807100 1.7204706 1.7204706 1.7556791 1.7556791 1.8284079 1.8284079 1.8594321 1.8594321 1.9073439 1.9073439 1.9947483 1.9947483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7158.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6316.128 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 3181.457 Mflops Seclr4(Backtransform (CPU)) : 0.020 1179.648 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.35000 0.35000 0.00000 281 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2423275 -3.2412403 -3.2371519 -3.2360704 -3.2157956 -3.2155496 -1.6940937 -1.6903758 -0.8019062 -0.7892557 -0.5350960 -0.5161425 -0.5146646 -0.4994280 -0.3870253 -0.3642891 -0.1358319 -0.1060602 0.2651963 0.2661538 0.3036704 0.3243349 0.3757057 0.3945099 0.3961665 0.3964494 0.4127367 0.4306372 0.4420421 0.4602933 0.5101666 0.5439483 0.5485957 0.5771308 0.5816619 0.6086303 0.6505788 0.6538299 0.6970380 0.7137204 0.8568804 0.8589624 0.8625599 0.8701454 0.8743574 0.8755385 0.8876581 0.8876925 0.8920224 0.8924115 0.8985323 0.9032527 0.9058033 0.9121513 0.9126647 0.9213928 1.0066820 1.0109003 1.0406070 1.0430405 1.0921944 1.0966951 1.1041399 1.1241712 1.2085518 1.2225034 1.2572686 1.2637073 1.3246758 1.3784511 1.3900694 1.4081318 1.4191163 1.4621492 1.5213453 1.5575033 1.6472728 1.6712108 1.7136987 1.7646618 1.7909897 1.7937445 1.8372181 1.8750276 1.8867153 1.9082227 1.9524365 1.9664442 1.9771436 1.9807621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6132.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3390.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 1156.720 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.35000 0.35000 0.11111 282 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2423271 -3.2412398 -3.2371521 -3.2360700 -3.2157940 -3.2155467 -1.6940931 -1.6903761 -0.8019070 -0.7892535 -0.5351729 -0.5160660 -0.5146845 -0.4994197 -0.3869960 -0.3642928 -0.1357238 -0.1060725 0.2613838 0.2663005 0.3077547 0.3236947 0.3756416 0.3868096 0.3972387 0.4043626 0.4130561 0.4300015 0.4427364 0.4597678 0.5099763 0.5440036 0.5484695 0.5775235 0.5816469 0.6086412 0.6508279 0.6522548 0.6970242 0.7136132 0.8550618 0.8595563 0.8650730 0.8692601 0.8756184 0.8758061 0.8876166 0.8880374 0.8909096 0.8954624 0.8975891 0.9044768 0.9056842 0.9118904 0.9123997 0.9254274 1.0073642 1.0104923 1.0318004 1.0455684 1.0919784 1.0943085 1.1080570 1.1248816 1.2074872 1.2205987 1.2542183 1.2594944 1.3244280 1.3745693 1.3894428 1.4162596 1.4207998 1.4648767 1.5119507 1.5733813 1.6590022 1.6737036 1.7167296 1.7642608 1.7891069 1.7904009 1.8371640 1.8667646 1.8855491 1.9087914 1.9504597 1.9674918 1.9712441 1.9838555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6535.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3400.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 2318.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.35000 0.22222 283 MATRIX SIZE 1015 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2423264 -3.2412394 -3.2371522 -3.2360712 -3.2157949 -3.2155466 -1.6940924 -1.6903768 -0.8019081 -0.7892499 -0.5353633 -0.5158770 -0.5147347 -0.4994004 -0.3869244 -0.3643031 -0.1354500 -0.1061074 0.2541376 0.2666763 0.3118160 0.3264574 0.3752001 0.3799005 0.3988602 0.4129212 0.4134331 0.4284334 0.4447590 0.4582965 0.5094733 0.5441425 0.5481280 0.5785432 0.5815992 0.6086255 0.6483007 0.6514356 0.6969668 0.7132595 0.8536641 0.8603376 0.8655799 0.8701653 0.8755900 0.8767639 0.8878634 0.8880285 0.8906813 0.8954171 0.8993526 0.9060669 0.9072287 0.9108746 0.9118946 0.9345600 1.0061651 1.0094257 1.0190742 1.0446158 1.0896297 1.0914210 1.1159914 1.1265005 1.2049993 1.2163433 1.2324666 1.2649914 1.3267014 1.3692220 1.3880857 1.4125007 1.4250237 1.4917249 1.4940703 1.6078708 1.6784657 1.6854016 1.7259187 1.7626766 1.7826830 1.7841746 1.8370449 1.8496749 1.8775102 1.9072258 1.9477352 1.9632319 1.9737545 1.9779155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6279.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3309.962 Mflops Seclr4(Backtransform (CPU)) : 0.010 2350.089 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.35000 0.35000 0.33333 284 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2423288 -3.2412394 -3.2371527 -3.2360714 -3.2157948 -3.2155483 -1.6940918 -1.6903777 -0.8019100 -0.7892457 -0.5355758 -0.5156672 -0.5147922 -0.4993784 -0.3868439 -0.3643145 -0.1351351 -0.1061512 0.2479395 0.2671126 0.3098365 0.3350169 0.3728157 0.3768567 0.4003614 0.4128440 0.4200524 0.4266605 0.4476072 0.4562754 0.5088465 0.5442900 0.5477302 0.5797792 0.5815395 0.6086243 0.6438102 0.6521335 0.6968930 0.7127567 0.8538881 0.8612949 0.8633042 0.8729117 0.8750717 0.8764061 0.8875891 0.8887766 0.8906977 0.8934804 0.9002071 0.9071294 0.9100749 0.9111942 0.9143722 0.9460321 0.9948839 1.0082434 1.0115582 1.0443833 1.0829590 1.0908541 1.1264547 1.1281857 1.2024847 1.2040999 1.2177510 1.2711876 1.3306365 1.3640249 1.3869271 1.4023906 1.4308160 1.4709745 1.5394188 1.6370910 1.6843290 1.7134924 1.7347841 1.7630924 1.7790280 1.7801398 1.8325748 1.8365575 1.8681692 1.9010435 1.9282026 1.9479238 1.9742645 1.9851558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7074.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3451.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 2340.900 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.35000 0.44444 285 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2423293 -3.2412386 -3.2371532 -3.2360716 -3.2157950 -3.2155473 -1.6940911 -1.6903784 -0.8019103 -0.7892421 -0.5357115 -0.5155319 -0.5148294 -0.4993635 -0.3867908 -0.3643218 -0.1349268 -0.1061820 0.2445475 0.2674040 0.3077486 0.3412922 0.3703395 0.3764530 0.4013815 0.4116178 0.4243559 0.4255155 0.4497910 0.4546514 0.5084038 0.5443893 0.5474880 0.5806474 0.5815026 0.6086198 0.6408654 0.6525900 0.6968468 0.7123798 0.8546678 0.8615061 0.8622583 0.8747977 0.8748901 0.8759889 0.8876043 0.8890246 0.8911735 0.8922724 0.8998789 0.9080012 0.9099505 0.9110488 0.9223263 0.9548239 0.9844879 1.0050367 1.0075083 1.0463242 1.0775167 1.0905469 1.1292999 1.1364413 1.1871172 1.2010232 1.2158012 1.2754037 1.3335005 1.3601418 1.3863273 1.3968346 1.4376410 1.4553335 1.5825303 1.6319231 1.6984190 1.7324344 1.7329478 1.7756165 1.7762454 1.7855908 1.8203895 1.8355190 1.8653588 1.8829920 1.9076386 1.9308831 1.9785289 1.9953728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7074.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3290.567 Mflops Seclr4(Backtransform (CPU)) : 0.010 2340.900 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.40000 0.00000 286 MATRIX SIZE 1020 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2423343 -3.2415941 -3.2368123 -3.2360747 -3.2157538 -3.2155870 -1.6929751 -1.6904390 -0.8030467 -0.7946559 -0.5329400 -0.5184817 -0.5146014 -0.5026068 -0.3804942 -0.3652728 -0.1279864 -0.1073570 0.2585917 0.2592317 0.3060114 0.3211734 0.3844622 0.3971762 0.3981922 0.4064272 0.4144248 0.4334250 0.4428680 0.4568840 0.5143662 0.5378607 0.5478897 0.5686732 0.5836033 0.6081712 0.6409389 0.6423080 0.6978156 0.7087577 0.8562707 0.8585342 0.8638694 0.8690682 0.8766090 0.8767818 0.8876953 0.8887687 0.8914820 0.8929648 0.8998277 0.9055345 0.9075434 0.9116432 0.9117984 0.9238800 1.0019067 1.0101006 1.0351657 1.0430842 1.0922253 1.1008324 1.1168983 1.1370030 1.2066606 1.2108887 1.2577622 1.2663719 1.3405863 1.3999853 1.4015105 1.4220370 1.4443555 1.4814277 1.5231951 1.5730137 1.6308499 1.6693721 1.6933406 1.7272810 1.7785542 1.7804764 1.8294819 1.8701785 1.8940169 1.8949965 1.9488017 1.9541654 1.9861630 1.9905769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8843.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6242.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3290.567 Mflops Seclr4(Backtransform (CPU)) : 0.020 1170.450 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.35000 0.40000 0.11111 287 MATRIX SIZE 1020 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2423339 -3.2415942 -3.2368126 -3.2360754 -3.2157535 -3.2155849 -1.6929747 -1.6904392 -0.8030466 -0.7946547 -0.5330038 -0.5184775 -0.5145737 -0.5025960 -0.3804643 -0.3652650 -0.1278855 -0.1073395 0.2554000 0.2591813 0.3089606 0.3209300 0.3843938 0.3908181 0.4048210 0.4073320 0.4143634 0.4334146 0.4441827 0.4563756 0.5140173 0.5375636 0.5479090 0.5690671 0.5835150 0.6081257 0.6395166 0.6424344 0.6977812 0.7085965 0.8554515 0.8589766 0.8649943 0.8689075 0.8764785 0.8773868 0.8878347 0.8888196 0.8907987 0.8951199 0.8992196 0.9056175 0.9081332 0.9113783 0.9118893 0.9266916 1.0014237 1.0111652 1.0297341 1.0407188 1.0910678 1.0995039 1.1196880 1.1382719 1.2051152 1.2097118 1.2555767 1.2692344 1.3354467 1.3947835 1.3998562 1.4229279 1.4489959 1.4894054 1.5133470 1.5865756 1.6437643 1.6718647 1.6978697 1.7265995 1.7763847 1.7809411 1.8266517 1.8673397 1.8846554 1.8968789 1.9413171 1.9598778 1.9820753 1.9908977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7095.548 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6260.778 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3225.249 Mflops Seclr4(Backtransform (CPU)) : 0.010 2345.492 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.35000 0.40000 0.22222 288 MATRIX SIZE 1021 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2423344 -3.2415940 -3.2368118 -3.2360758 -3.2157543 -3.2155854 -1.6929742 -1.6904397 -0.8030463 -0.7946510 -0.5331625 -0.5184710 -0.5145037 -0.5025698 -0.3803884 -0.3652456 -0.1276301 -0.1072977 0.2490807 0.2586924 0.3116028 0.3240406 0.3836206 0.3855310 0.4089445 0.4104076 0.4158189 0.4332764 0.4474774 0.4550479 0.5131163 0.5367767 0.5479287 0.5700947 0.5833043 0.6079951 0.6359372 0.6427561 0.6976855 0.7081751 0.8549457 0.8597241 0.8656603 0.8695272 0.8762243 0.8775225 0.8882858 0.8889406 0.8908850 0.8966385 0.8990921 0.9064804 0.9091836 0.9114275 0.9141542 0.9341903 0.9997827 1.0120435 1.0177053 1.0341019 1.0887053 1.0950884 1.1271937 1.1413937 1.2026356 1.2063471 1.2477395 1.2756802 1.3290203 1.3875608 1.3939811 1.4202876 1.4518069 1.4930322 1.5213240 1.6176574 1.6711498 1.6762968 1.7122990 1.7242684 1.7724301 1.7809648 1.8206532 1.8574660 1.8680313 1.8964058 1.9349884 1.9541849 1.9742424 1.9978389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8817.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6224.058 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 3206.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 2310.353 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.35000 0.40000 0.33333 289 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2423347 -3.2415934 -3.2368109 -3.2360757 -3.2157541 -3.2155857 -1.6929738 -1.6904403 -0.8030463 -0.7946467 -0.5333398 -0.5184697 -0.5144216 -0.5025397 -0.3803020 -0.3652229 -0.1273360 -0.1072525 0.2433527 0.2580732 0.3100565 0.3312145 0.3800620 0.3844897 0.4100242 0.4118722 0.4209666 0.4328978 0.4499780 0.4545395 0.5120508 0.5358386 0.5479211 0.5713632 0.5830628 0.6077963 0.6318571 0.6431265 0.6975834 0.7076748 0.8555756 0.8607115 0.8644101 0.8716802 0.8758871 0.8770022 0.8885000 0.8892902 0.8916102 0.8955772 0.9000052 0.9077227 0.9091783 0.9109487 0.9227292 0.9454207 0.9937565 1.0043137 1.0095837 1.0300208 1.0862920 1.0887500 1.1378960 1.1449013 1.1995401 1.2024331 1.2362200 1.2831296 1.3278136 1.3821257 1.3857482 1.4163031 1.4533344 1.4758537 1.5632877 1.6495638 1.6769049 1.7014522 1.7120501 1.7413719 1.7718371 1.7801266 1.8155628 1.8404897 1.8539713 1.8963459 1.9208393 1.9367370 1.9693754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7491.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 3995.322 Mflops Seclr4(Backtransform (CPU)) : 0.010 2322.576 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.40000 0.44444 290 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2423348 -3.2415927 -3.2368106 -3.2360760 -3.2157542 -3.2155853 -1.6929733 -1.6904407 -0.8030461 -0.7946431 -0.5334537 -0.5184714 -0.5143664 -0.5025198 -0.3802452 -0.3652080 -0.1271422 -0.1072247 0.2401242 0.2576416 0.3085705 0.3361521 0.3777939 0.3842154 0.4105027 0.4122829 0.4247843 0.4327324 0.4490417 0.4564078 0.5113176 0.5351968 0.5479076 0.5722596 0.5829061 0.6076151 0.6291886 0.6433592 0.6975223 0.7073310 0.8564071 0.8610866 0.8634720 0.8730877 0.8758772 0.8763319 0.8886372 0.8894129 0.8922426 0.8947036 0.9001128 0.9087200 0.9091569 0.9106015 0.9320713 0.9557401 0.9837331 0.9982961 1.0021812 1.0310009 1.0831411 1.0858179 1.1462621 1.1486699 1.1924212 1.2020805 1.2287873 1.2884017 1.3285870 1.3789345 1.3804757 1.4130769 1.4553888 1.4656725 1.5995340 1.6595971 1.6837572 1.6960771 1.7248804 1.7664141 1.7766503 1.7796315 1.8136406 1.8257906 1.8457448 1.8890575 1.9025397 1.9241719 1.9673659 1.9969536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8765.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6187.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3506.240 Mflops Seclr4(Backtransform (CPU)) : 0.020 1137.718 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.45000 0.00000 291 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2422616 -3.2418874 -3.2365277 -3.2361550 -3.2157118 -3.2156258 -1.6920100 -1.6907245 -0.8030497 -0.7988743 -0.5297502 -0.5221261 -0.5124606 -0.5060567 -0.3751429 -0.3675145 -0.1207964 -0.1102299 0.2542497 0.2544775 0.3097190 0.3176602 0.3911792 0.3977721 0.3996755 0.4071521 0.4238982 0.4388002 0.4408820 0.4512329 0.5191470 0.5308295 0.5503732 0.5609012 0.5883098 0.6035678 0.6337369 0.6363719 0.6997300 0.7050518 0.8563299 0.8573486 0.8652613 0.8680712 0.8780554 0.8781708 0.8883790 0.8893737 0.8909902 0.8916321 0.9019227 0.9052792 0.9092855 0.9110522 0.9164547 0.9251628 0.9948701 1.0018234 1.0379638 1.0445077 1.0941680 1.1003429 1.1292114 1.1433987 1.1980972 1.2076101 1.2584974 1.2673559 1.3589491 1.3915324 1.4161760 1.4264523 1.4777945 1.5073166 1.5383807 1.5906817 1.6111693 1.6503404 1.6806341 1.6930547 1.7501181 1.7579162 1.8465454 1.8599315 1.8879344 1.8966783 1.9532286 1.9554539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6535.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3319.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 2292.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.45000 0.11111 292 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2422612 -3.2418871 -3.2365273 -3.2361547 -3.2157115 -3.2156258 -1.6920099 -1.6907246 -0.8030490 -0.7988726 -0.5297998 -0.5221443 -0.5124350 -0.5060419 -0.3751142 -0.3674975 -0.1207066 -0.1101826 0.2518284 0.2538704 0.3116699 0.3180119 0.3910136 0.3936885 0.4037628 0.4075033 0.4245900 0.4384495 0.4432279 0.4507694 0.5186517 0.5303200 0.5505212 0.5612715 0.5880926 0.6033401 0.6327965 0.6362743 0.6996616 0.7049080 0.8563187 0.8579305 0.8657673 0.8680025 0.8776493 0.8782793 0.8885167 0.8895233 0.8908552 0.8933582 0.9015751 0.9053812 0.9093924 0.9110539 0.9177838 0.9272731 0.9947112 1.0028998 1.0330365 1.0402848 1.0929569 1.0998168 1.1311939 1.1449525 1.1964954 1.2059969 1.2608796 1.2711828 1.3509578 1.3862434 1.4121212 1.4271765 1.4825094 1.5088129 1.5389472 1.6006253 1.6215225 1.6535183 1.6858919 1.6945249 1.7508137 1.7572658 1.8440255 1.8587251 1.8839880 1.8919947 1.9440592 1.9553867 1.9976257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5536.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 2921.866 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.35000 0.45000 0.22222 293 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2422617 -3.2418873 -3.2365274 -3.2361552 -3.2157114 -3.2156258 -1.6920097 -1.6907249 -0.8030479 -0.7988696 -0.5299236 -0.5221902 -0.5123716 -0.5060060 -0.3750435 -0.3674551 -0.1204776 -0.1100634 0.2468119 0.2519547 0.3139155 0.3209183 0.3891253 0.3903207 0.4073114 0.4101331 0.4261649 0.4385269 0.4481097 0.4494321 0.5173686 0.5289811 0.5508768 0.5622400 0.5875218 0.6026744 0.6304548 0.6360202 0.6994907 0.7045460 0.8565875 0.8587895 0.8661645 0.8684127 0.8770943 0.8779933 0.8888843 0.8895207 0.8918752 0.8954747 0.9008457 0.9054816 0.9093872 0.9107895 0.9229166 0.9337612 0.9941309 1.0051475 1.0205575 1.0290035 1.0899700 1.0961339 1.1380443 1.1499855 1.1932830 1.2015261 1.2653415 1.2801761 1.3356168 1.3733608 1.4056964 1.4240746 1.4882689 1.5057133 1.5570950 1.6229829 1.6446947 1.6601073 1.6988167 1.7029434 1.7529065 1.7558980 1.8386201 1.8534487 1.8696114 1.8843773 1.9322340 1.9417514 1.9888480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8817.415 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5878.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3359.015 Mflops Seclr4(Backtransform (CPU)) : 0.010 2310.353 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.45000 0.33333 294 MATRIX SIZE 1019 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2422618 -3.2418864 -3.2365279 -3.2361550 -3.2157113 -3.2156266 -1.6920095 -1.6907252 -0.8030465 -0.7988658 -0.5300622 -0.5222432 -0.5123005 -0.5059654 -0.3749625 -0.3674062 -0.1202147 -0.1099292 0.2419712 0.2497984 0.3140378 0.3258593 0.3855735 0.3891420 0.4094839 0.4145387 0.4274786 0.4394697 0.4471327 0.4534399 0.5158524 0.5273625 0.5512392 0.5633989 0.5868523 0.6017341 0.6278905 0.6357280 0.6993008 0.7041389 0.8572386 0.8596759 0.8656891 0.8696450 0.8765673 0.8773115 0.8890290 0.8894244 0.8930728 0.8961149 0.9006532 0.9060725 0.9093124 0.9104972 0.9323939 0.9443483 0.9915491 1.0035557 1.0067974 1.0169240 1.0866861 1.0902314 1.1488120 1.1572019 1.1900997 1.1948135 1.2670396 1.2905574 1.3243566 1.3586600 1.4005622 1.4175351 1.4914514 1.5001647 1.5876329 1.6408391 1.6650103 1.6771890 1.7036190 1.7270417 1.7560970 1.7575582 1.8338166 1.8430866 1.8487962 1.8817156 1.9156658 1.9217004 1.9813233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5259.360 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 2003.566 Mflops Seclr4(Backtransform (CPU)) : 0.010 2327.150 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.35000 0.45000 0.44444 295 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2422621 -3.2418858 -3.2365272 -3.2361552 -3.2157115 -3.2156266 -1.6920093 -1.6907254 -0.8030457 -0.7988633 -0.5301512 -0.5222782 -0.5122546 -0.5059386 -0.3749099 -0.3673744 -0.1200421 -0.1098423 0.2391486 0.2484154 0.3138334 0.3290491 0.3836476 0.3882050 0.4114353 0.4170143 0.4280725 0.4415121 0.4443253 0.4568478 0.5148101 0.5262441 0.5514610 0.5642023 0.5864051 0.6009841 0.6262944 0.6355359 0.6991849 0.7038733 0.8580113 0.8600527 0.8654492 0.8705109 0.8764260 0.8766719 0.8891796 0.8895605 0.8936684 0.8961086 0.9007775 0.9066215 0.9095008 0.9100799 0.9432389 0.9558526 0.9837890 0.9917459 1.0006507 1.0149022 1.0848419 1.0859428 1.1586108 1.1633840 1.1873190 1.1878697 1.2658212 1.2986555 1.3199971 1.3480307 1.3980982 1.4121992 1.4938118 1.4965027 1.6099589 1.6475049 1.6780248 1.6903927 1.7112579 1.7387308 1.7635919 1.7661393 1.8294584 1.8321956 1.8360513 1.8843326 1.8941293 1.9077041 1.9759208 1.9901807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1010 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1010 128 allocate hpanel 1.0 MB dimensions 1010 128 allocate spanelus 1.0 MB dimensions 1010 128 allocate slen 1.0 MB dimensions 1010 128 allocate x2 1.0 MB dimensions 1010 128 allocate legendre 12.8 MB dimensions 1010 13 128 allocate al,bl (row) 0.3 MB dimensions 1010 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1010 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6868.673 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5422.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 2252.024 Mflops Seclr4(Backtransform (CPU)) : 0.020 1122.110 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.35000 0.50000 0.00000 296 MATRIX SIZE 1010 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2421106 -3.2421106 -3.2363065 -3.2363065 -3.2156682 -3.2156682 -1.6912500 -1.6912500 -0.8016908 -0.8016908 -0.5260035 -0.5260035 -0.5094684 -0.5094684 -0.3708301 -0.3708301 -0.1147589 -0.1147589 0.2527714 0.2527714 0.3137715 0.3137715 0.3953161 0.3953161 0.4036934 0.4036934 0.4342200 0.4342200 0.4450242 0.4450242 0.5245791 0.5245791 0.5546864 0.5546864 0.5956488 0.5956488 0.6330865 0.6330865 0.7021533 0.7021533 0.8568094 0.8568094 0.8667611 0.8667611 0.8785494 0.8785494 0.8894416 0.8894416 0.8906935 0.8906935 0.9040585 0.9040585 0.9102157 0.9102157 0.9228258 0.9228258 0.9944611 0.9944611 1.0427471 1.0427471 1.0973434 1.0973434 1.1393543 1.1393543 1.2008366 1.2008366 1.2633176 1.2633176 1.3763252 1.3763252 1.4250702 1.4250702 1.5010189 1.5010189 1.5791012 1.5791012 1.6180269 1.6180269 1.6782144 1.6782144 1.7432611 1.7432611 1.8544168 1.8544168 1.8925646 1.8925646 1.9551454 1.9551454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5792.171 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 2316.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.031 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.35000 0.50000 0.11111 297 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421113 -3.2421113 -3.2363063 -3.2363063 -3.2156683 -3.2156683 -1.6912500 -1.6912500 -0.8016898 -0.8016898 -0.5260381 -0.5260381 -0.5094484 -0.5094484 -0.3708066 -0.3708066 -0.1146868 -0.1146868 0.2512854 0.2512854 0.3148621 0.3148621 0.3942600 0.3942600 0.4047357 0.4047357 0.4352808 0.4352808 0.4452750 0.4452750 0.5240055 0.5240055 0.5549689 0.5549689 0.5953329 0.5953329 0.6326444 0.6326444 0.7020448 0.7020448 0.8570143 0.8570143 0.8668232 0.8668232 0.8783038 0.8783038 0.8894145 0.8894145 0.8916246 0.8916246 0.9036339 0.9036339 0.9101233 0.9101233 0.9245343 0.9245343 0.9949259 0.9949259 1.0378633 1.0378633 1.0966783 1.0966783 1.1409675 1.1409675 1.1992252 1.1992252 1.2672672 1.2672672 1.3686642 1.3686642 1.4231290 1.4231290 1.5044735 1.5044735 1.5845967 1.5845967 1.6235917 1.6235917 1.6827694 1.6827694 1.7435640 1.7435640 1.8532136 1.8532136 1.8877256 1.8877256 1.9490011 1.9490011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3564.413 Mflops Seclr4(Backtransform (CPU)) : 0.020 1131.016 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.50000 0.22222 298 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421115 -3.2421115 -3.2363064 -3.2363064 -3.2156679 -3.2156679 -1.6912501 -1.6912501 -0.8016875 -0.8016875 -0.5261241 -0.5261241 -0.5093996 -0.5093996 -0.3707473 -0.3707473 -0.1145025 -0.1145025 0.2477830 0.2477830 0.3173439 0.3173439 0.3917040 0.3917040 0.4077423 0.4077423 0.4367713 0.4367713 0.4467154 0.4467154 0.5225127 0.5225127 0.5556932 0.5556932 0.5944770 0.5944770 0.6315370 0.6315370 0.7017796 0.7017796 0.8577021 0.8577021 0.8671753 0.8671753 0.8777608 0.8777608 0.8894258 0.8894258 0.8936174 0.8936174 0.9033570 0.9033570 0.9100729 0.9100729 0.9302818 0.9302818 0.9959568 0.9959568 1.0253128 1.0253128 1.0934794 1.0934794 1.1472290 1.1472290 1.1950291 1.1950291 1.2768732 1.2768732 1.3514106 1.3514106 1.4178683 1.4178683 1.5099603 1.5099603 1.5994687 1.5994687 1.6383452 1.6383452 1.6958611 1.6958611 1.7449748 1.7449748 1.8500516 1.8500516 1.8751044 1.8751044 1.9334830 1.9334830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6279.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3649.445 Mflops Seclr4(Backtransform (CPU)) : 0.020 1175.044 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.35000 0.50000 0.33333 299 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421116 -3.2421116 -3.2363071 -3.2363071 -3.2156685 -3.2156685 -1.6912501 -1.6912501 -0.8016850 -0.8016850 -0.5262213 -0.5262213 -0.5093451 -0.5093451 -0.3706798 -0.3706798 -0.1142930 -0.1142930 0.2441578 0.2441578 0.3197712 0.3197712 0.3890773 0.3890773 0.4116690 0.4116690 0.4365984 0.4365984 0.4496277 0.4496277 0.5207190 0.5207190 0.5565133 0.5565133 0.5933967 0.5933967 0.6303075 0.6303075 0.7014829 0.7014829 0.8584177 0.8584177 0.8673557 0.8673557 0.8771719 0.8771719 0.8893667 0.8893667 0.8947393 0.8947393 0.9033433 0.9033433 0.9098469 0.9098469 0.9403251 0.9403251 0.9951954 0.9951954 1.0103660 1.0103660 1.0888346 1.0888346 1.1576112 1.1576112 1.1888392 1.1888392 1.2885655 1.2885655 1.3323966 1.3323966 1.4119309 1.4119309 1.5132568 1.5132568 1.6129451 1.6129451 1.6623158 1.6623158 1.7107860 1.7107860 1.7498778 1.7498778 1.8436103 1.8436103 1.8617635 1.8617635 1.9140833 1.9140833 1.9971894 1.9971894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1026 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1026 128 allocate hpanel 1.0 MB dimensions 1026 128 allocate spanelus 1.0 MB dimensions 1026 128 allocate slen 1.0 MB dimensions 1026 128 allocate x2 1.0 MB dimensions 1026 128 allocate legendre 13.0 MB dimensions 1026 13 128 allocate al,bl (row) 0.3 MB dimensions 1026 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1026 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) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 70 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7200.304 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5400.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 2400.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 2368.521 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.35000 0.50000 0.44444 300 MATRIX SIZE 1026 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2421116 -3.2421116 -3.2363074 -3.2363074 -3.2156692 -3.2156692 -1.6912502 -1.6912502 -0.8016836 -0.8016836 -0.5262847 -0.5262847 -0.5093101 -0.5093101 -0.3706357 -0.3706357 -0.1141556 -0.1141556 0.2419534 0.2419534 0.3211740 0.3211740 0.3875026 0.3875026 0.4146025 0.4146025 0.4356772 0.4356772 0.4519470 0.4519470 0.5194747 0.5194747 0.5570495 0.5570495 0.5926300 0.5926300 0.6295275 0.6295275 0.7012956 0.7012956 0.8589014 0.8589014 0.8676384 0.8676384 0.8763610 0.8763610 0.8893303 0.8893303 0.8950004 0.8950004 0.9035260 0.9035260 0.9096355 0.9096355 0.9521115 0.9521115 0.9864278 0.9864278 1.0040777 1.0040777 1.0857410 1.0857410 1.1690692 1.1690692 1.1806676 1.1806676 1.3009728 1.3009728 1.3155724 1.3155724 1.4082203 1.4082203 1.5146635 1.5146635 1.6186741 1.6186741 1.6874727 1.6874727 1.7145027 1.7145027 1.7591614 1.7591614 1.8319829 1.8319829 1.8596819 1.8596819 1.8973724 1.8973724 1.9839666 1.9839666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1024 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1024 128 allocate hpanel 1.0 MB dimensions 1024 128 allocate spanelus 1.0 MB dimensions 1024 128 allocate slen 1.0 MB dimensions 1024 128 allocate x2 1.0 MB dimensions 1024 128 allocate legendre 13.0 MB dimensions 1024 13 128 allocate al,bl (row) 0.3 MB dimensions 1024 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1024 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7158.279 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 5965.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3408.704 Mflops Seclr4(Backtransform (CPU)) : 0.010 2359.296 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.40000 0.00000 301 MATRIX SIZE 1024 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2424085 -3.2419044 -3.2365147 -3.2360133 -3.2157256 -3.2156123 -1.6920436 -1.6903136 -0.8047370 -0.7991594 -0.5313082 -0.5185274 -0.5168333 -0.5057262 -0.3749815 -0.3648328 -0.1216427 -0.1073772 0.2524046 0.2532664 0.3069529 0.3187743 0.3942172 0.3971319 0.4069882 0.4076966 0.4185015 0.4358787 0.4439438 0.4546896 0.5177703 0.5399139 0.5400045 0.5615318 0.5844754 0.6102481 0.6260324 0.6331243 0.6964830 0.7038017 0.8555967 0.8582487 0.8647100 0.8691611 0.8770629 0.8782653 0.8889000 0.8889015 0.8913506 0.8940074 0.9004945 0.9065865 0.9067950 0.9119091 0.9156218 0.9264371 0.9958326 1.0080708 1.0365924 1.0429698 1.0886104 1.1039846 1.1302508 1.1545770 1.1924004 1.2152963 1.2474892 1.2677537 1.3588533 1.4223631 1.4424922 1.4465838 1.4641906 1.4763275 1.5213496 1.5861952 1.6199758 1.6700191 1.6791136 1.6896613 1.7436335 1.7611971 1.8552925 1.8680268 1.8778804 1.8971680 1.9396229 1.9402774 1.9870559 1.9879458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7116.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5618.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 2223.881 Mflops Seclr4(Backtransform (CPU)) : 0.020 1175.044 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.40000 0.11111 302 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424084 -3.2419042 -3.2365150 -3.2360135 -3.2157261 -3.2156105 -1.6920433 -1.6903138 -0.8047364 -0.7991578 -0.5313622 -0.5185498 -0.5167991 -0.5057184 -0.3749454 -0.3648122 -0.1215494 -0.1073402 0.2500742 0.2531425 0.3085980 0.3182196 0.3942190 0.3946742 0.4070563 0.4108285 0.4189981 0.4365368 0.4457759 0.4542065 0.5172465 0.5395360 0.5398521 0.5617549 0.5844423 0.6102515 0.6247768 0.6332186 0.6964750 0.7036791 0.8555832 0.8586173 0.8653899 0.8691907 0.8771357 0.8781926 0.8890402 0.8891790 0.8912757 0.8957169 0.9000037 0.9068699 0.9068902 0.9117435 0.9165462 0.9288397 0.9956678 1.0091442 1.0301917 1.0395625 1.0867315 1.1017608 1.1334914 1.1564059 1.1927720 1.2149815 1.2492744 1.2704312 1.3525782 1.4169117 1.4428765 1.4440882 1.4496021 1.5012261 1.5117402 1.5970638 1.6339640 1.6715725 1.6835446 1.6923171 1.7438509 1.7601654 1.8500291 1.8661489 1.8761058 1.8934775 1.9301319 1.9470163 1.9812031 1.9941766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1019 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1019 128 allocate hpanel 1.0 MB dimensions 1019 128 allocate spanelus 1.0 MB dimensions 1019 128 allocate slen 1.0 MB dimensions 1019 128 allocate x2 1.0 MB dimensions 1019 128 allocate legendre 12.9 MB dimensions 1019 13 128 allocate al,bl (row) 0.3 MB dimensions 1019 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1019 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) : 0.5 number of local orbitals, nlo (hamilt) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7053.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5568.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 2204.354 Mflops Seclr4(Backtransform (CPU)) : 0.020 1155.177 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.40000 0.22222 303 MATRIX SIZE 1019 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424081 -3.2419044 -3.2365142 -3.2360136 -3.2157257 -3.2156105 -1.6920430 -1.6903141 -0.8047348 -0.7991537 -0.5314969 -0.5186078 -0.5167155 -0.5056992 -0.3748537 -0.3647586 -0.1213131 -0.1072472 0.2449402 0.2528280 0.3089438 0.3200462 0.3908469 0.3942236 0.4072766 0.4165019 0.4197887 0.4385198 0.4504969 0.4528553 0.5158689 0.5382128 0.5396743 0.5623650 0.5843564 0.6102605 0.6215771 0.6334749 0.6964456 0.7033701 0.8558894 0.8592666 0.8659080 0.8694120 0.8770395 0.8780366 0.8893086 0.8898074 0.8916814 0.8981631 0.8989500 0.9071870 0.9079255 0.9115150 0.9207951 0.9354795 0.9952441 1.0105076 1.0166809 1.0284933 1.0824594 1.0956035 1.1418769 1.1605134 1.1952027 1.2142833 1.2505538 1.2779048 1.3401521 1.4090185 1.4326215 1.4349733 1.4439904 1.4962529 1.5410641 1.6204729 1.6634283 1.6725193 1.6927102 1.7064045 1.7441746 1.7583233 1.8402650 1.8574571 1.8659137 1.8887934 1.9222139 1.9468821 1.9696740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1021 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1021 128 allocate hpanel 1.0 MB dimensions 1021 128 allocate spanelus 1.0 MB dimensions 1021 128 allocate slen 1.0 MB dimensions 1021 128 allocate x2 1.0 MB dimensions 1021 128 allocate legendre 13.0 MB dimensions 1021 13 128 allocate al,bl (row) 0.3 MB dimensions 1021 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1021 2 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) 70 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5912.957 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5321.661 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 2896.142 Mflops Seclr4(Backtransform (CPU)) : 0.020 1159.716 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.33333 304 MATRIX SIZE 1021 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424090 -3.2419043 -3.2365144 -3.2360129 -3.2157262 -3.2156111 -1.6920426 -1.6903145 -0.8047333 -0.7991485 -0.5316476 -0.5186729 -0.5166232 -0.5056775 -0.3747487 -0.3646987 -0.1210419 -0.1071438 0.2399949 0.2524713 0.3060933 0.3247018 0.3879036 0.3942308 0.4079450 0.4197671 0.4218752 0.4411164 0.4509835 0.4561669 0.5142003 0.5364296 0.5394713 0.5631575 0.5842610 0.6102758 0.6178696 0.6337565 0.6964029 0.7030178 0.8565145 0.8602663 0.8648148 0.8708882 0.8768821 0.8774326 0.8895515 0.8898522 0.8926007 0.8975396 0.8994404 0.9077369 0.9087991 0.9111447 0.9299679 0.9460820 0.9947317 0.9962667 1.0092991 1.0193895 1.0782022 1.0876982 1.1530844 1.1644121 1.1989869 1.2135221 1.2462748 1.2881574 1.3313536 1.4040699 1.4182035 1.4200667 1.4451846 1.4872737 1.5834116 1.6404593 1.6730452 1.6939571 1.6952232 1.7366510 1.7436831 1.7602596 1.8320682 1.8459660 1.8465933 1.8904018 1.9096461 1.9407004 1.9548330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1018 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1018 128 allocate hpanel 1.0 MB dimensions 1018 128 allocate spanelus 1.0 MB dimensions 1018 128 allocate slen 1.0 MB dimensions 1018 128 allocate x2 1.0 MB dimensions 1018 128 allocate legendre 12.9 MB dimensions 1018 13 128 allocate al,bl (row) 0.3 MB dimensions 1018 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1018 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.070 5023.704 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 7033.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3271.249 Mflops Seclr4(Backtransform (CPU)) : 0.010 2331.729 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.40000 0.44444 305 MATRIX SIZE 1018 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424083 -3.2419042 -3.2365127 -3.2360136 -3.2157266 -3.2156118 -1.6920424 -1.6903148 -0.8047321 -0.7991445 -0.5317444 -0.5187157 -0.5165636 -0.5056627 -0.3746794 -0.3646598 -0.1208630 -0.1070771 0.2371200 0.2522391 0.3039262 0.3277820 0.3863571 0.3942295 0.4088220 0.4191783 0.4253140 0.4428936 0.4494619 0.4601087 0.5130334 0.5350972 0.5393375 0.5637384 0.5842002 0.6102778 0.6154097 0.6339396 0.6963813 0.7027818 0.8571601 0.8609759 0.8638011 0.8721104 0.8766826 0.8768959 0.8898734 0.8899642 0.8933010 0.8966573 0.9002238 0.9082449 0.9095375 0.9106098 0.9408286 0.9572908 0.9821033 0.9940062 0.9943966 1.0211169 1.0756833 1.0822261 1.1621556 1.1666170 1.2015133 1.2131017 1.2398088 1.2964091 1.3282478 1.4029722 1.4078095 1.4088733 1.4459210 1.4841554 1.6167663 1.6487077 1.6745280 1.6880531 1.7156999 1.7412724 1.7664623 1.7701219 1.8275225 1.8304120 1.8384364 1.8851029 1.8992923 1.9320416 1.9435127 1.9958784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5775.051 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6114.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 2431.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 1141.613 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.45000 0.00000 306 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424010 -3.2421454 -3.2362805 -3.2360267 -3.2156953 -3.2156396 -1.6912770 -1.6903998 -0.8053422 -0.8025624 -0.5285495 -0.5215433 -0.5152612 -0.5090966 -0.3707517 -0.3656793 -0.1160838 -0.1087868 0.2484751 0.2489761 0.3096494 0.3160676 0.3976933 0.4027216 0.4033053 0.4107578 0.4282931 0.4399454 0.4430556 0.4499047 0.5219746 0.5329730 0.5433224 0.5544161 0.5883590 0.6060867 0.6189523 0.6262120 0.6968806 0.7004780 0.8561433 0.8574797 0.8663419 0.8686956 0.8780756 0.8790862 0.8897110 0.8898207 0.8918119 0.8935166 0.9024645 0.9057370 0.9086794 0.9113494 0.9225316 0.9287907 0.9900252 0.9978533 1.0425709 1.0448413 1.0889834 1.1007839 1.1431513 1.1635058 1.1870176 1.2125543 1.2459019 1.2631032 1.3808094 1.4221278 1.4564256 1.4592302 1.4946920 1.5125124 1.5205994 1.5954361 1.6028299 1.6542505 1.6619645 1.6664050 1.7172347 1.7379668 1.8597150 1.8617597 1.8811453 1.9002335 1.9385542 1.9452181 1.9950021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1015 allocate HS 7.9 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1015 128 allocate hpanel 1.0 MB dimensions 1015 128 allocate spanelus 1.0 MB dimensions 1015 128 allocate slen 1.0 MB dimensions 1015 128 allocate x2 1.0 MB dimensions 1015 128 allocate legendre 12.9 MB dimensions 1015 13 128 allocate al,bl (row) 0.3 MB dimensions 1015 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1015 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) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.1 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6971.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 5228.392 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 2020.635 Mflops Seclr4(Backtransform (CPU)) : 0.010 2292.251 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.45000 0.11111 307 MATRIX SIZE 1015 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2424009 -3.2421462 -3.2362808 -3.2360272 -3.2156964 -3.2156377 -1.6912767 -1.6903999 -0.8053411 -0.8025607 -0.5285925 -0.5215636 -0.5152476 -0.5090898 -0.3707142 -0.3656493 -0.1159987 -0.1087305 0.2468937 0.2486051 0.3101990 0.3154963 0.3969012 0.4016184 0.4044439 0.4122017 0.4289544 0.4408699 0.4453773 0.4495834 0.5213443 0.5325150 0.5431035 0.5544897 0.5882283 0.6057350 0.6183859 0.6261982 0.6968708 0.7003963 0.8563276 0.8576735 0.8665106 0.8687414 0.8781639 0.8787712 0.8897146 0.8898778 0.8919927 0.8946194 0.9019988 0.9056228 0.9087656 0.9112263 0.9239168 0.9308358 0.9900409 0.9986448 1.0356582 1.0404727 1.0867387 1.0984464 1.1464259 1.1658773 1.1882692 1.2125930 1.2499667 1.2665374 1.3732329 1.4167165 1.4458689 1.4582201 1.4895821 1.5160146 1.5317717 1.6011674 1.6151910 1.6556606 1.6652748 1.6749962 1.7184071 1.7377065 1.8546904 1.8608013 1.8774087 1.8962806 1.9331113 1.9453000 1.9895472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8739.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3679.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 2296.770 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.45000 0.22222 308 MATRIX SIZE 1016 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2424010 -3.2421462 -3.2362807 -3.2360277 -3.2156966 -3.2156382 -1.6912765 -1.6904001 -0.8053384 -0.8025566 -0.5286992 -0.5216157 -0.5152147 -0.5090732 -0.3706183 -0.3655732 -0.1157834 -0.1085876 0.2432193 0.2476333 0.3094998 0.3159317 0.3952487 0.4005887 0.4060793 0.4155204 0.4296061 0.4439604 0.4482689 0.4517455 0.5196317 0.5311437 0.5425434 0.5547113 0.5879022 0.6046947 0.6170903 0.6261716 0.6968267 0.7002085 0.8569762 0.8584505 0.8665579 0.8687024 0.8778792 0.8784446 0.8898589 0.8900706 0.8930904 0.8967389 0.9012007 0.9056900 0.9091022 0.9110605 0.9289571 0.9368641 0.9901326 1.0003799 1.0206646 1.0267808 1.0813073 1.0917853 1.1552212 1.1722702 1.1913039 1.2121890 1.2593517 1.2763746 1.3554060 1.4028354 1.4322588 1.4470925 1.4853385 1.5116340 1.5667045 1.6099144 1.6435576 1.6566079 1.6808913 1.6944402 1.7227078 1.7381541 1.8453275 1.8555355 1.8668921 1.8871522 1.9241232 1.9398853 1.9800669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8765.599 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6187.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 3261.618 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.45000 0.33333 309 MATRIX SIZE 1017 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2424014 -3.2421458 -3.2362811 -3.2360273 -3.2156965 -3.2156384 -1.6912763 -1.6904003 -0.8053354 -0.8025519 -0.5288194 -0.5216755 -0.5151780 -0.5090545 -0.3705091 -0.3654865 -0.1155365 -0.1084259 0.2394499 0.2465211 0.3070633 0.3177709 0.3937934 0.3999292 0.4081963 0.4189288 0.4293118 0.4453675 0.4501867 0.4584557 0.5174395 0.5291293 0.5419270 0.5550176 0.5875314 0.6032228 0.6158742 0.6261376 0.6967728 0.6999999 0.8576929 0.8594103 0.8659465 0.8692977 0.8776430 0.8779685 0.8901687 0.8903015 0.8942101 0.8977891 0.9006011 0.9058085 0.9096150 0.9107882 0.9385485 0.9469647 0.9898983 0.9970596 1.0074021 1.0087685 1.0756783 1.0837809 1.1664379 1.1795473 1.1941747 1.2109786 1.2689833 1.2906810 1.3363803 1.3839904 1.4230359 1.4330523 1.4843895 1.5101079 1.6014536 1.6156122 1.6591070 1.6742601 1.6956102 1.7119140 1.7373472 1.7458807 1.8363650 1.8446914 1.8537363 1.8811523 1.9113720 1.9278132 1.9699360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7242.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5717.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 2682.405 Mflops Seclr4(Backtransform (CPU)) : 0.020 1188.882 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.45000 0.44444 310 MATRIX SIZE 1028 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.2424023 -3.2421461 -3.2362825 -3.2360278 -3.2156978 -3.2156402 -1.6912763 -1.6904005 -0.8053340 -0.8025488 -0.5288980 -0.5217147 -0.5151549 -0.5090429 -0.3704381 -0.3654303 -0.1153745 -0.1083212 0.2371702 0.2457923 0.3053531 0.3189530 0.3929975 0.3996242 0.4099577 0.4207929 0.4290378 0.4442889 0.4533557 0.4631352 0.5158183 0.5274718 0.5415408 0.5552373 0.5872866 0.6020863 0.6152151 0.6261053 0.6967302 0.6998586 0.8581313 0.8598722 0.8652838 0.8696325 0.8771614 0.8772262 0.8902947 0.8903374 0.8946466 0.8976919 0.9002602 0.9056241 0.9097285 0.9103473 0.9507207 0.9589569 0.9816015 0.9879007 0.9927722 1.0078733 1.0722778 1.0785427 1.1748249 1.1840910 1.1957755 1.2095192 1.2750674 1.3040386 1.3239362 1.3673924 1.4198857 1.4232832 1.4845009 1.5097703 1.6155908 1.6252793 1.6652890 1.6965894 1.6990991 1.7108547 1.7564279 1.7673773 1.8298418 1.8309377 1.8465414 1.8829357 1.8948243 1.9133142 1.9617167 1.9939374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1006 allocate HS 7.7 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1006 128 allocate hpanel 1.0 MB dimensions 1006 128 allocate spanelus 1.0 MB dimensions 1006 128 allocate slen 1.0 MB dimensions 1006 128 allocate x2 1.0 MB dimensions 1006 128 allocate legendre 12.8 MB dimensions 1006 13 128 allocate al,bl (row) 0.3 MB dimensions 1006 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1006 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8484.235 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6787.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3480.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 2226.479 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.50000 0.00000 311 MATRIX SIZE 1006 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2423124 -3.2423124 -3.2361166 -3.2361166 -3.2156662 -3.2156662 -1.6907208 -1.6907208 -0.8046454 -0.8046454 -0.5251403 -0.5251403 -0.5124091 -0.5124091 -0.3676694 -0.3676694 -0.1117117 -0.1117117 0.2472782 0.2472782 0.3129262 0.3129262 0.3999149 0.3999149 0.4084750 0.4084750 0.4376684 0.4376684 0.4447118 0.4447118 0.5269994 0.5269994 0.5481548 0.5481548 0.5959640 0.5959640 0.6213358 0.6213358 0.6982668 0.6982668 0.8565252 0.8565252 0.8679053 0.8679053 0.8789898 0.8789898 0.8900976 0.8900976 0.8924521 0.8924521 0.9045108 0.9045108 0.9102404 0.9102404 0.9280676 0.9280676 0.9901171 0.9901171 1.0455071 1.0455071 1.0941361 1.0941361 1.1549960 1.1549960 1.1998879 1.1998879 1.2540397 1.2540397 1.4030009 1.4030009 1.4633897 1.4633897 1.5138830 1.5138830 1.5605823 1.5605823 1.6254007 1.6254007 1.6541236 1.6541236 1.7200229 1.7200229 1.8563154 1.8563154 1.8953942 1.8953942 1.9428786 1.9428786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 2 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.938 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 2100.908 Mflops Seclr4(Backtransform (CPU)) : 0.010 2235.341 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.50000 0.11111 312 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2423121 -3.2423121 -3.2361167 -3.2361167 -3.2156665 -3.2156665 -1.6907209 -1.6907209 -0.8046439 -0.8046439 -0.5251714 -0.5251714 -0.5124010 -0.5124010 -0.3676334 -0.3676334 -0.1116390 -0.1116390 0.2463854 0.2463854 0.3127246 0.3127246 0.3995296 0.3995296 0.4092143 0.4092143 0.4387046 0.4387046 0.4456552 0.4456552 0.5263851 0.5263851 0.5480815 0.5480815 0.5956403 0.5956403 0.6211516 0.6211516 0.6982293 0.6982293 0.8570438 0.8570438 0.8677847 0.8677847 0.8787097 0.8787097 0.8901216 0.8901216 0.8932081 0.8932081 0.9042027 0.9042027 0.9102658 0.9102658 0.9296796 0.9296796 0.9905670 0.9905670 1.0395023 1.0395023 1.0918585 1.0918585 1.1579530 1.1579530 1.2008657 1.2008657 1.2581647 1.2581647 1.3956436 1.3956436 1.4567088 1.4567088 1.5145834 1.5145834 1.5708843 1.5708843 1.6279093 1.6279093 1.6619289 1.6619289 1.7210100 1.7210100 1.8539351 1.8539351 1.8912518 1.8912518 1.9397009 1.9397009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6950.605 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5487.320 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 2074.807 Mflops Seclr4(Backtransform (CPU)) : 0.010 2262.031 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.50000 0.22222 313 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2423131 -3.2423131 -3.2361171 -3.2361171 -3.2156669 -3.2156669 -1.6907209 -1.6907209 -0.8046404 -0.8046404 -0.5252491 -0.5252491 -0.5123814 -0.5123814 -0.3675436 -0.3675436 -0.1114542 -0.1114542 0.2441864 0.2441864 0.3121663 0.3121663 0.3987323 0.3987323 0.4112516 0.4112516 0.4391809 0.4391809 0.4500010 0.4500010 0.5246482 0.5246482 0.5478976 0.5478976 0.5947918 0.5947918 0.6206993 0.6206993 0.6981258 0.6981258 0.8576983 0.8576983 0.8675907 0.8675907 0.8783800 0.8783800 0.8901726 0.8901726 0.8947834 0.8947834 0.9037749 0.9037749 0.9102755 0.9102755 0.9351173 0.9351173 0.9916232 0.9916232 1.0243966 1.0243966 1.0856225 1.0856225 1.1663886 1.1663886 1.2020777 1.2020777 1.2695719 1.2695719 1.3770090 1.3770090 1.4439888 1.4439888 1.5151032 1.5151032 1.5919889 1.5919889 1.6364986 1.6364986 1.6810751 1.6810751 1.7255838 1.7255838 1.8469728 1.8469728 1.8807967 1.8807967 1.9310893 1.9310893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.060 5930.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5618.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 2093.064 Mflops Seclr4(Backtransform (CPU)) : 0.010 2350.089 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.50000 0.33333 314 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2423136 -3.2423136 -3.2361182 -3.2361182 -3.2156675 -3.2156675 -1.6907210 -1.6907210 -0.8046367 -0.8046367 -0.5253373 -0.5253373 -0.5123598 -0.5123598 -0.3674414 -0.3674414 -0.1112433 -0.1112433 0.2417849 0.2417849 0.3114683 0.3114683 0.3980550 0.3980550 0.4138820 0.4138820 0.4381397 0.4381397 0.4563575 0.4563575 0.5222776 0.5222776 0.5476800 0.5476800 0.5937833 0.5937833 0.6202142 0.6202142 0.6980136 0.6980136 0.8584772 0.8584772 0.8673775 0.8673775 0.8779415 0.8779415 0.8903531 0.8903531 0.8959095 0.8959095 0.9032055 0.9032055 0.9100746 0.9100746 0.9449206 0.9449206 0.9921577 0.9921577 1.0058120 1.0058120 1.0785970 1.0785970 1.1771306 1.1771306 1.2016264 1.2016264 1.2860169 1.2860169 1.3532418 1.3532418 1.4329804 1.4329804 1.5154508 1.5154508 1.6058478 1.6058478 1.6554942 1.6554942 1.6968743 1.6968743 1.7402139 1.7402139 1.8382957 1.8382957 1.8694481 1.8694481 1.9175659 1.9175659 1.9896831 1.9896831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1028 allocate HS 8.1 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1028 128 allocate hpanel 1.0 MB dimensions 1028 128 allocate spanelus 1.0 MB dimensions 1028 128 allocate slen 1.0 MB dimensions 1028 128 allocate x2 1.0 MB dimensions 1028 128 allocate legendre 13.1 MB dimensions 1028 13 128 allocate al,bl (row) 0.3 MB dimensions 1028 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1028 2 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) 70 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7242.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 6035.411 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 2228.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 1188.882 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.50000 0.44444 315 MATRIX SIZE 1028 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2423137 -3.2423137 -3.2361183 -3.2361183 -3.2156686 -3.2156686 -1.6907210 -1.6907210 -0.8046343 -0.8046343 -0.5253944 -0.5253944 -0.5123460 -0.5123460 -0.3673746 -0.3673746 -0.1111053 -0.1111053 0.2402691 0.2402691 0.3109838 0.3109838 0.3977041 0.3977041 0.4158407 0.4158407 0.4370487 0.4370487 0.4608823 0.4608823 0.5204175 0.5204175 0.5475318 0.5475318 0.5931030 0.5931030 0.6199125 0.6199125 0.6979401 0.6979401 0.8589077 0.8589077 0.8673386 0.8673386 0.8772461 0.8772461 0.8905670 0.8905670 0.8964138 0.8964138 0.9030327 0.9030327 0.9099579 0.9099579 0.9576693 0.9576693 0.9836807 0.9836807 0.9967808 0.9967808 1.0741972 1.0741972 1.1855704 1.1855704 1.1996582 1.1996582 1.3057661 1.3057661 1.3289927 1.3289927 1.4268880 1.4268880 1.5157210 1.5157210 1.6101665 1.6101665 1.6750341 1.6750341 1.6998803 1.6998803 1.7607297 1.7607297 1.8290216 1.8290216 1.8657904 1.8657904 1.9017614 1.9017614 1.9798642 1.9798642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1020 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1020 128 allocate hpanel 1.0 MB dimensions 1020 128 allocate spanelus 1.0 MB dimensions 1020 128 allocate slen 1.0 MB dimensions 1020 128 allocate x2 1.0 MB dimensions 1020 128 allocate legendre 12.9 MB dimensions 1020 13 128 allocate al,bl (row) 0.3 MB dimensions 1020 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1020 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7074.720 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6242.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3723.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 2314.890 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.45000 0.45000 0.00000 316 MATRIX SIZE 1020 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2424599 -3.2423307 -3.2361042 -3.2359764 -3.2156817 -3.2156531 -1.6907203 -1.6902757 -0.8065846 -0.8051976 -0.5262004 -0.5209771 -0.5171556 -0.5123599 -0.3676984 -0.3651678 -0.1122886 -0.1085594 0.2447743 0.2451072 0.3110515 0.3146161 0.3972611 0.4004409 0.4117134 0.4180747 0.4328390 0.4418019 0.4443035 0.4457302 0.5255695 0.5337471 0.5397406 0.5483773 0.5898745 0.6033887 0.6114610 0.6189226 0.6960009 0.6977648 0.8560323 0.8566564 0.8673101 0.8688923 0.8782978 0.8792794 0.8897306 0.8899618 0.8926535 0.8937170 0.9030762 0.9057260 0.9089644 0.9108674 0.9292431 0.9325402 0.9843647 0.9894933 1.0480206 1.0488692 1.0851526 1.0950782 1.1551682 1.1726797 1.1887556 1.2195450 1.2334826 1.2533744 1.4057609 1.4388193 1.4867870 1.4930557 1.5036771 1.5111596 1.5286481 1.5874288 1.5951129 1.6384920 1.6441858 1.6683125 1.6803808 1.7112053 1.8532989 1.8553381 1.8966024 1.9065907 1.9385624 1.9514860 1.9842221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6496.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3647.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 1141.613 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.45000 0.45000 0.11111 317 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424600 -3.2423306 -3.2361038 -3.2359766 -3.2156811 -3.2156506 -1.6907200 -1.6902755 -0.8065828 -0.8051958 -0.5262346 -0.5210019 -0.5171490 -0.5123578 -0.3676562 -0.3651287 -0.1122076 -0.1084933 0.2438415 0.2448248 0.3104777 0.3134634 0.3976025 0.4009296 0.4116072 0.4186519 0.4329279 0.4438471 0.4452753 0.4470468 0.5249705 0.5337798 0.5387997 0.5480868 0.5897789 0.6028046 0.6114636 0.6189278 0.6960065 0.6977369 0.8565776 0.8569367 0.8675491 0.8689834 0.8784954 0.8790483 0.8901000 0.8904765 0.8930481 0.8947317 0.9029832 0.9055924 0.9092046 0.9108131 0.9309704 0.9345662 0.9844592 0.9900500 1.0403956 1.0436203 1.0823015 1.0919402 1.1593072 1.1761434 1.1912556 1.2194605 1.2394492 1.2570964 1.3981597 1.4351577 1.4646043 1.4776587 1.5015972 1.5296222 1.5433948 1.5954784 1.6002517 1.6423871 1.6523212 1.6691538 1.6867877 1.7121442 1.8488181 1.8529655 1.8924755 1.9027418 1.9364551 1.9500882 1.9834185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1017 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1017 128 allocate hpanel 1.0 MB dimensions 1017 128 allocate spanelus 1.0 MB dimensions 1017 128 allocate slen 1.0 MB dimensions 1017 128 allocate x2 1.0 MB dimensions 1017 128 allocate legendre 12.9 MB dimensions 1017 13 128 allocate al,bl (row) 0.3 MB dimensions 1017 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1017 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) : 0.3 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7012.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5536.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 3048.904 Mflops Seclr4(Backtransform (CPU)) : 0.010 2301.293 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.45000 0.45000 0.22222 318 MATRIX SIZE 1017 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424597 -3.2423313 -3.2361048 -3.2359767 -3.2156816 -3.2156519 -1.6907199 -1.6902757 -0.8065793 -0.8051914 -0.5263219 -0.5210642 -0.5171351 -0.5123555 -0.3675487 -0.3650321 -0.1120042 -0.1083263 0.2415535 0.2441149 0.3079489 0.3117593 0.3984325 0.4024988 0.4113783 0.4202070 0.4321940 0.4439981 0.4498955 0.4540297 0.5231959 0.5338402 0.5360974 0.5474030 0.5895280 0.6013204 0.6114696 0.6189015 0.6959999 0.6976624 0.8571176 0.8579000 0.8672383 0.8684346 0.8782824 0.8786746 0.8903839 0.8904233 0.8942349 0.8963683 0.9023192 0.9054235 0.9092464 0.9106064 0.9360600 0.9404199 0.9847433 0.9913100 1.0239170 1.0279568 1.0756491 1.0841128 1.1691954 1.1844814 1.1962907 1.2191920 1.2543178 1.2685963 1.3780274 1.4274836 1.4313062 1.4557861 1.5057313 1.5310053 1.5814437 1.5963196 1.6269166 1.6468973 1.6715731 1.6725384 1.7067571 1.7181509 1.8388155 1.8452078 1.8815312 1.8928926 1.9307250 1.9450109 1.9794407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1013 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1013 128 allocate hpanel 1.0 MB dimensions 1013 128 allocate spanelus 1.0 MB dimensions 1013 128 allocate slen 1.0 MB dimensions 1013 128 allocate x2 1.0 MB dimensions 1013 128 allocate legendre 12.9 MB dimensions 1013 13 128 allocate al,bl (row) 0.3 MB dimensions 1013 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1013 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6930.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6930.061 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3300.029 Mflops Seclr4(Backtransform (CPU)) : 0.010 2283.226 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.45000 0.45000 0.33333 319 MATRIX SIZE 1013 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424604 -3.2423309 -3.2361046 -3.2359758 -3.2156813 -3.2156521 -1.6907198 -1.6902757 -0.8065746 -0.8051859 -0.5264196 -0.5211345 -0.5171196 -0.5123524 -0.3674265 -0.3649209 -0.1117716 -0.1081365 0.2390674 0.2433189 0.3043669 0.3107320 0.3993147 0.4048673 0.4111683 0.4222667 0.4305701 0.4422774 0.4574756 0.4623161 0.5206155 0.5323384 0.5339171 0.5467293 0.5892481 0.5996282 0.6114839 0.6188931 0.6959888 0.6975832 0.8581661 0.8589287 0.8665940 0.8684422 0.8781744 0.8783650 0.8909262 0.8909729 0.8954935 0.8980137 0.9019552 0.9052257 0.9097293 0.9105696 0.9456411 0.9503076 0.9851479 0.9913885 1.0050761 1.0080264 1.0689093 1.0756693 1.1800565 1.1929684 1.2003836 1.2189313 1.2736599 1.2871891 1.3519699 1.3971041 1.4205148 1.4411578 1.5080736 1.5320904 1.5956353 1.6179097 1.6494809 1.6513400 1.6762695 1.6846287 1.7359871 1.7411029 1.8287827 1.8360971 1.8690221 1.8824568 1.9199909 1.9339485 1.9723205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1025 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1025 128 allocate hpanel 1.0 MB dimensions 1025 128 allocate spanelus 1.0 MB dimensions 1025 128 allocate slen 1.0 MB dimensions 1025 128 allocate x2 1.0 MB dimensions 1025 128 allocate legendre 13.0 MB dimensions 1025 13 128 allocate al,bl (row) 0.3 MB dimensions 1025 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1025 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 7179.271 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 5667.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 2051.220 Mflops Seclr4(Backtransform (CPU)) : 0.010 2363.906 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.9 K= 0.45000 0.45000 0.44444 320 MATRIX SIZE 1025 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424608 -3.2423307 -3.2361050 -3.2359762 -3.2156831 -3.2156539 -1.6907199 -1.6902759 -0.8065726 -0.8051830 -0.5264841 -0.5211812 -0.5171110 -0.5123511 -0.3673469 -0.3648488 -0.1116189 -0.1080129 0.2375030 0.2428047 0.3020489 0.3101405 0.3998470 0.4068003 0.4110376 0.4238690 0.4291383 0.4409025 0.4627976 0.4681289 0.5184662 0.5293298 0.5339602 0.5463291 0.5890605 0.5985173 0.6114775 0.6188750 0.6959786 0.6975273 0.8585238 0.8596578 0.8658952 0.8684356 0.8774600 0.8775275 0.8909469 0.8911152 0.8960305 0.8986061 0.9012257 0.9048101 0.9096299 0.9101701 0.9588559 0.9630163 0.9810555 0.9853559 0.9871606 0.9989610 1.0648291 1.0703462 1.1870546 1.1979781 1.2022881 1.2187105 1.2945254 1.3070404 1.3264557 1.3694959 1.4165460 1.4336958 1.5092582 1.5327035 1.5958921 1.6389737 1.6546161 1.6626977 1.6829325 1.6831538 1.7607970 1.7714254 1.8225728 1.8263782 1.8603046 1.8791049 1.9042619 1.9167712 1.9665386 1.9928966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1016 allocate HS 7.9 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1016 128 allocate hpanel 1.0 MB dimensions 1016 128 allocate spanelus 1.0 MB dimensions 1016 128 allocate slen 1.0 MB dimensions 1016 128 allocate x2 1.0 MB dimensions 1016 128 allocate legendre 12.9 MB dimensions 1016 13 128 allocate al,bl (row) 0.3 MB dimensions 1016 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1016 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 6991.814 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 3329.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 2322.576 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.45000 0.50000 0.00000 321 MATRIX SIZE 1016 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.2424359 -3.2424359 -3.2360016 -3.2360016 -3.2156676 -3.2156676 -1.6903805 -1.6903805 -0.8065621 -0.8065621 -0.5232594 -0.5232594 -0.5154432 -0.5154432 -0.3658543 -0.3658543 -0.1097244 -0.1097244 0.2436098 0.2436098 0.3129120 0.3129120 0.3981178 0.3981178 0.4177746 0.4177746 0.4391862 0.4391862 0.4439161 0.4439161 0.5297996 0.5297996 0.5430124 0.5430124 0.5948458 0.5948458 0.6140998 0.6140998 0.6963666 0.6963666 0.8563707 0.8563707 0.8684161 0.8684161 0.8788273 0.8788273 0.8899547 0.8899547 0.8933160 0.8933160 0.9045822 0.9045822 0.9100809 0.9100809 0.9334329 0.9334329 0.9835756 0.9835756 1.0508047 1.0508047 1.0876274 1.0876274 1.1647619 1.1647619 1.2078833 1.2078833 1.2403976 1.2403976 1.4285839 1.4285839 1.4993622 1.4993622 1.5136109 1.5136109 1.5559469 1.5559469 1.6179406 1.6179406 1.6413897 1.6413897 1.6907094 1.6907094 1.8507910 1.8507910 1.9064670 1.9064670 1.9477056 1.9477056 1.9989585 1.9989585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1008 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1008 128 allocate hpanel 1.0 MB dimensions 1008 128 allocate spanelus 1.0 MB dimensions 1008 128 allocate slen 1.0 MB dimensions 1008 128 allocate x2 1.0 MB dimensions 1008 128 allocate legendre 12.8 MB dimensions 1008 13 128 allocate al,bl (row) 0.3 MB dimensions 1008 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1008 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8534.938 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3593.658 Mflops Seclr4(Backtransform (CPU)) : 0.010 2286.144 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.45000 0.50000 0.11111 322 MATRIX SIZE 1008 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424358 -3.2424358 -3.2360019 -3.2360019 -3.2156655 -3.2156655 -1.6903802 -1.6903802 -0.8065601 -0.8065601 -0.5232858 -0.5232858 -0.5154432 -0.5154432 -0.3658117 -0.3658117 -0.1096494 -0.1096494 0.2431301 0.2431301 0.3117384 0.3117384 0.3987787 0.3987787 0.4178574 0.4178574 0.4390441 0.4390441 0.4464466 0.4464466 0.5294592 0.5294592 0.5423528 0.5423528 0.5945986 0.5945986 0.6140733 0.6140733 0.6963639 0.6963639 0.8569073 0.8569073 0.8685458 0.8685458 0.8790191 0.8790191 0.8904044 0.8904044 0.8940611 0.8940611 0.9046050 0.9046050 0.9101176 0.9101176 0.9354034 0.9354034 0.9838933 0.9838933 1.0440050 1.0440050 1.0845315 1.0845315 1.1690329 1.1690329 1.2098731 1.2098731 1.2448682 1.2448682 1.4224969 1.4224969 1.4747629 1.4747629 1.5282514 1.5282514 1.5679204 1.5679204 1.6187632 1.6187632 1.6485533 1.6485533 1.6944012 1.6944012 1.8470753 1.8470753 1.9024318 1.9024318 1.9463457 1.9463457 1.9976423 1.9976423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1012 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1012 128 allocate hpanel 1.0 MB dimensions 1012 128 allocate spanelus 1.0 MB dimensions 1012 128 allocate slen 1.0 MB dimensions 1012 128 allocate x2 1.0 MB dimensions 1012 128 allocate legendre 12.8 MB dimensions 1012 13 128 allocate al,bl (row) 0.3 MB dimensions 1012 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1012 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8636.948 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 2304.324 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.45000 0.50000 0.22222 323 MATRIX SIZE 1012 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424365 -3.2424365 -3.2360021 -3.2360021 -3.2156663 -3.2156663 -1.6903803 -1.6903803 -0.8065558 -0.8065558 -0.5233538 -0.5233538 -0.5154456 -0.5154456 -0.3657045 -0.3657045 -0.1094617 -0.1094617 0.2419244 0.2419244 0.3088999 0.3088999 0.4005607 0.4005607 0.4181275 0.4181275 0.4379670 0.4379670 0.4535341 0.4535341 0.5281991 0.5281991 0.5407386 0.5407386 0.5939701 0.5939701 0.6140081 0.6140081 0.6963433 0.6963433 0.8576660 0.8576660 0.8679354 0.8679354 0.8787597 0.8787597 0.8906833 0.8906833 0.8954124 0.8954124 0.9041941 0.9041941 0.9100515 0.9100515 0.9408311 0.9408311 0.9846101 0.9846101 1.0271697 1.0271697 1.0771015 1.0771015 1.1788786 1.1788786 1.2128645 1.2128645 1.2588075 1.2588075 1.4038166 1.4038166 1.4490346 1.4490346 1.5342812 1.5342812 1.5929977 1.5929977 1.6238376 1.6238376 1.6608703 1.6608703 1.7098974 1.7098974 1.8378160 1.8378160 1.8915898 1.8915898 1.9413085 1.9413085 1.9932372 1.9932372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) : 0.4 number of local orbitals, nlo (hamilt) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 6132.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 3564.413 Mflops Seclr4(Backtransform (CPU)) : 0.010 2313.441 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.45000 0.50000 0.33333 324 MATRIX SIZE 1014 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424366 -3.2424366 -3.2360024 -3.2360024 -3.2156666 -3.2156666 -1.6903803 -1.6903803 -0.8065510 -0.8065510 -0.5234305 -0.5234305 -0.5154484 -0.5154484 -0.3655824 -0.3655824 -0.1092475 -0.1092475 0.2405706 0.2405706 0.3058823 0.3058823 0.4027468 0.4027468 0.4185963 0.4185963 0.4363060 0.4363060 0.4621803 0.4621803 0.5258196 0.5258196 0.5391615 0.5391615 0.5932536 0.5932536 0.6139409 0.6139409 0.6963225 0.6963225 0.8586585 0.8586585 0.8674139 0.8674139 0.8784562 0.8784562 0.8911874 0.8911874 0.8969025 0.8969025 0.9036958 0.9036958 0.9099349 0.9099349 0.9505047 0.9505047 0.9853392 0.9853392 1.0065492 1.0065492 1.0694089 1.0694089 1.1889001 1.1889001 1.2143798 1.2143798 1.2808307 1.2808307 1.3749873 1.3749873 1.4337476 1.4337476 1.5364910 1.5364910 1.6067272 1.6067272 1.6402032 1.6402032 1.6670380 1.6670380 1.7400684 1.7400684 1.8284722 1.8284722 1.8790682 1.8790682 1.9299985 1.9299985 1.9871606 1.9871606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1022 allocate HS 8.0 MB allocate Z 7.8 MB allocate spanel 1.0 MB dimensions 1022 128 allocate hpanel 1.0 MB dimensions 1022 128 allocate spanelus 1.0 MB dimensions 1022 128 allocate slen 1.0 MB dimensions 1022 128 allocate x2 1.0 MB dimensions 1022 128 allocate legendre 13.0 MB dimensions 1022 13 128 allocate al,bl (row) 0.3 MB dimensions 1022 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1022 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8895.522 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6671.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 3471.423 Mflops Seclr4(Backtransform (CPU)) : 0.010 2350.089 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.45000 0.50000 0.44444 325 MATRIX SIZE 1022 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.2424373 -3.2424373 -3.2360027 -3.2360027 -3.2156678 -3.2156678 -1.6903804 -1.6903804 -0.8065479 -0.8065479 -0.5234806 -0.5234806 -0.5154506 -0.5154506 -0.3655028 -0.3655028 -0.1091075 -0.1091075 0.2396958 0.2396958 0.3040155 0.3040155 0.4042450 0.4042450 0.4190592 0.4190592 0.4349921 0.4349921 0.4683100 0.4683100 0.5234458 0.5234458 0.5383394 0.5383394 0.5927835 0.5927835 0.6138930 0.6138930 0.6963041 0.6963041 0.8592194 0.8592194 0.8670324 0.8670324 0.8778642 0.8778642 0.8914750 0.8914750 0.8976138 0.8976138 0.9032853 0.9032853 0.9097549 0.9097549 0.9639351 0.9639351 0.9823911 0.9823911 0.9900625 0.9900625 1.0647103 1.0647103 1.1949773 1.1949773 1.2148040 1.2148040 1.3070553 1.3070553 1.3441202 1.3441202 1.4268990 1.4268990 1.5374702 1.5374702 1.6098626 1.6098626 1.6570466 1.6570466 1.6674454 1.6674454 1.7693486 1.7693486 1.8219334 1.8219334 1.8713061 1.8713061 1.9127497 1.9127497 1.9822687 1.9822687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 994 allocate HS 7.5 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 994 128 allocate hpanel 1.0 MB dimensions 994 128 allocate spanelus 1.0 MB dimensions 994 128 allocate slen 1.0 MB dimensions 994 128 allocate x2 1.0 MB dimensions 994 128 allocate legendre 12.6 MB dimensions 994 13 128 allocate al,bl (row) 0.3 MB dimensions 994 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 994 2 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8184.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6547.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 3851.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 2223.081 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.00000 326 MATRIX SIZE 994 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.2424754 -3.2424754 -3.2359614 -3.2359614 -3.2156651 -3.2156651 -1.6902628 -1.6902628 -0.8072250 -0.8072250 -0.5218152 -0.5218152 -0.5172531 -0.5172531 -0.3652627 -0.3652627 -0.1090325 -0.1090325 0.2423237 0.2423237 0.3130057 0.3130057 0.3973338 0.3973338 0.4220890 0.4220890 0.4382602 0.4382602 0.4442410 0.4442410 0.5314461 0.5314461 0.5406474 0.5406474 0.5939530 0.5939530 0.6119335 0.6119335 0.6958314 0.6958314 0.8571507 0.8571507 0.8688032 0.8688032 0.8791422 0.8791422 0.8906215 0.8906215 0.8939082 0.8939082 0.9052335 0.9052335 0.9105345 0.9105345 0.9362352 0.9362352 0.9804461 0.9804461 1.0540353 1.0540353 1.0838254 1.0838254 1.1674110 1.1674110 1.2211254 1.2211254 1.2262941 1.2262941 1.4408940 1.4408940 1.5055236 1.5055236 1.5182707 1.5182707 1.5603981 1.5603981 1.6180059 1.6180059 1.6264142 1.6264142 1.6800166 1.6800166 1.8490539 1.8490539 1.9116228 1.9116228 1.9570768 1.9570768 1.9851973 1.9851973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 7185.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 4064.695 Mflops Seclr4(Backtransform (CPU)) : 0.020 1129.504 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.11111 327 MATRIX SIZE 1002 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2424768 -3.2424768 -3.2359629 -3.2359629 -3.2156655 -3.2156655 -1.6902626 -1.6902626 -0.8072234 -0.8072234 -0.5218413 -0.5218413 -0.5172564 -0.5172564 -0.3652193 -0.3652193 -0.1089575 -0.1089575 0.2419875 0.2419875 0.3114669 0.3114669 0.3982663 0.3982663 0.4220824 0.4220824 0.4377164 0.4377164 0.4472696 0.4472696 0.5315228 0.5315228 0.5394158 0.5394158 0.5937776 0.5937776 0.6119103 0.6119103 0.6958274 0.6958274 0.8570977 0.8570977 0.8688082 0.8688082 0.8791787 0.8791787 0.8905186 0.8905186 0.8941537 0.8941537 0.9051106 0.9051106 0.9101089 0.9101089 0.9381852 0.9381852 0.9805904 0.9805904 1.0467614 1.0467614 1.0806632 1.0806632 1.1721944 1.1721944 1.2209924 1.2209924 1.2331417 1.2331417 1.4378449 1.4378449 1.4700921 1.4700921 1.5509773 1.5509773 1.5606021 1.5606021 1.6204393 1.6204393 1.6301412 1.6301412 1.6864110 1.6864110 1.8437490 1.8437490 1.9072249 1.9072249 1.9554922 1.9554922 1.9856785 1.9856785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1002 allocate HS 7.7 MB allocate Z 7.6 MB allocate spanel 1.0 MB dimensions 1002 128 allocate hpanel 1.0 MB dimensions 1002 128 allocate spanelus 1.0 MB dimensions 1002 128 allocate slen 1.0 MB dimensions 1002 128 allocate x2 1.0 MB dimensions 1002 128 allocate legendre 12.7 MB dimensions 1002 13 128 allocate al,bl (row) 0.3 MB dimensions 1002 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1002 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8383.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6706.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 4326.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 2259.009 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.22222 328 MATRIX SIZE 1002 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2424775 -3.2424775 -3.2359628 -3.2359628 -3.2156655 -3.2156655 -1.6902627 -1.6902627 -0.8072187 -0.8072187 -0.5219045 -0.5219045 -0.5172663 -0.5172663 -0.3651069 -0.3651069 -0.1087683 -0.1087683 0.2411502 0.2411502 0.3077865 0.3077865 0.4007456 0.4007456 0.4220806 0.4220806 0.4362361 0.4362361 0.4550814 0.4550814 0.5317132 0.5317132 0.5359725 0.5359725 0.5933261 0.5933261 0.6119211 0.6119211 0.6958247 0.6958247 0.8579164 0.8579164 0.8682492 0.8682492 0.8790451 0.8790451 0.8911412 0.8911412 0.8959458 0.8959458 0.9045640 0.9045640 0.9100395 0.9100395 0.9437438 0.9437438 0.9810704 0.9810704 1.0290611 1.0290611 1.0732504 1.0732504 1.1825815 1.1825815 1.2208492 1.2208492 1.2515963 1.2515963 1.4288284 1.4288284 1.4308342 1.4308342 1.5611771 1.5611771 1.5817417 1.5817417 1.6288503 1.6288503 1.6358315 1.6358315 1.7080409 1.7080409 1.8339065 1.8339065 1.8959820 1.8959820 1.9499266 1.9499266 1.9866298 1.9866298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 6950.605 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 4212.488 Mflops Seclr4(Backtransform (CPU)) : 0.010 2313.441 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.33333 329 MATRIX SIZE 1014 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2424788 -3.2424788 -3.2359639 -3.2359639 -3.2156666 -3.2156666 -1.6902628 -1.6902628 -0.8072139 -0.8072139 -0.5219776 -0.5219776 -0.5172778 -0.5172778 -0.3649790 -0.3649790 -0.1085530 -0.1085530 0.2402120 0.2402120 0.3039044 0.3039044 0.4038271 0.4038271 0.4220698 0.4220698 0.4342774 0.4342774 0.4644779 0.4644779 0.5312356 0.5312356 0.5319289 0.5319289 0.5928164 0.5928164 0.6119177 0.6119177 0.6958249 0.6958249 0.8587542 0.8587542 0.8673799 0.8673799 0.8786595 0.8786595 0.8914958 0.8914958 0.8971652 0.8971652 0.9039139 0.9039139 0.9096304 0.9096304 0.9534631 0.9534631 0.9816368 0.9816368 1.0075088 1.0075088 1.0656428 1.0656428 1.1924203 1.1924203 1.2206356 1.2206356 1.2777567 1.2777567 1.3887928 1.3887928 1.4238711 1.4238711 1.5618675 1.5618675 1.5991584 1.5991584 1.6383667 1.6383667 1.6440291 1.6440291 1.7422284 1.7422284 1.8241419 1.8241419 1.8824977 1.8824977 1.9371318 1.9371318 1.9858788 1.9858788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 1014 allocate HS 7.8 MB allocate Z 7.7 MB allocate spanel 1.0 MB dimensions 1014 128 allocate hpanel 1.0 MB dimensions 1014 128 allocate spanelus 1.0 MB dimensions 1014 128 allocate slen 1.0 MB dimensions 1014 128 allocate x2 1.0 MB dimensions 1014 128 allocate legendre 12.9 MB dimensions 1014 13 128 allocate al,bl (row) 0.3 MB dimensions 1014 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.5 MB dimensions 15 1014 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) 70 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 8688.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 3658.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 2313.441 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.50000 0.44444 330 MATRIX SIZE 1014 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.2424788 -3.2424788 -3.2359638 -3.2359638 -3.2156663 -3.2156663 -1.6902627 -1.6902627 -0.8072104 -0.8072104 -0.5220250 -0.5220250 -0.5172849 -0.5172849 -0.3648952 -0.3648952 -0.1084116 -0.1084116 0.2396084 0.2396084 0.3015179 0.3015179 0.4060618 0.4060618 0.4220699 0.4220699 0.4327694 0.4327694 0.4712162 0.4712162 0.5274024 0.5274024 0.5320730 0.5320730 0.5924838 0.5924838 0.6119224 0.6119224 0.6958283 0.6958283 0.8594842 0.8594842 0.8669301 0.8669301 0.8785483 0.8785483 0.8920044 0.8920044 0.8980855 0.8980855 0.9034849 0.9034849 0.9096719 0.9096719 0.9673520 0.9673520 0.9821107 0.9821107 0.9867256 0.9867256 1.0610127 1.0610127 1.1980945 1.1980945 1.2205346 1.2205346 1.3070252 1.3070252 1.3529846 1.3529846 1.4197947 1.4197947 1.5623230 1.5623230 1.6056663 1.6056663 1.6389615 1.6389615 1.6566982 1.6566982 1.7737718 1.7737718 1.8189339 1.8189339 1.8729831 1.8729831 1.9179793 1.9179793 1.9847652 1.9847652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 330 ===> TOTAL CPU TIME: 1.2 (INIT = 0.1 + K-POINTS = 1.1) > SUM OF WALL CLOCK TIMES: 1.3 (INIT = 0.1 + K-POINTS = 1.1) Maximum WALL clock time: 514.749199151993 Maximum CPU time: 441.930000000000