AmO2 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 9.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.09848 0.09848 0.09848 0.09848 -0.09848 0.09848 0.09848 0.09848 -0.09848 0.00000 5.07722 5.07722 5.07722 0.00000 5.07722 5.07722 5.07722 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9670 E(BOTTOM)= -3.374 E(TOP)= -2.560 LOCAL ORBITAL :E1_0001: E( 1)= -0.7030 E(BOTTOM)= -1.610 E(TOP)= 0.204 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.5525 E(BOTTOM)= 0.255 E(TOP)= 0.850 APW+lo :E2_0001: E( 2)= 0.3700 E(BOTTOM)= 0.370 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.600040E+00 0.481718E+00 0.228992E-01 -0.291244E+00 0.403291E-01 6 6 6 1 0.237980E+00 -0.378506E+00 -0.243524E+00 -0.393433E+00 0.785195E-01 4 4 4 2 -0.534661E+00 0.879705E-03 0.115586E+00 0.347336E+00 0.164992E-01 3 3 3 3 -0.158359E+00 0.179651E+00 0.517183E+00 0.586907E+00 0.435120E+00 1 1 1 4 0.837505E+00 0.113138E+01 -0.527109E-01 -0.293047E+00 0.320106E-02 0 0 0 5 0.959180E+00 0.180980E+01 -0.345659E-01 -0.258911E+00 0.102372E-02 0 0 0 6 0.105258E+01 0.249840E+01 -0.263977E-01 -0.239155E+00 0.505694E-03 0 0 0 7 0.113367E+01 0.322029E+01 -0.213388E-01 -0.224480E+00 0.290680E-03 0 0 0 8 0.120711E+01 0.397980E+01 -0.178322E-01 -0.212680E+00 0.182285E-03 0 0 0 9 0.127507E+01 0.477758E+01 -0.152438E-01 -0.202794E+00 0.121271E-03 0 0 0 10 0.133881E+01 0.561314E+01 -0.132524E-01 -0.194293E+00 0.842910E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.158121E+00 0.246669E+00 0.369346E+00 -0.179619E+00 0 5 0 1 -0.264408E-01 -0.703448E+00 0.951966E+00 0.857351E-01 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.18669 -4.89201 0.00000 LO COEFFICIENT: l,A,B,C 0 0.23438 0.00000 0.88942 LO COEFFICIENT: l,A,B,C 1 0.96449 0.94253 0.00000 LO COEFFICIENT: l,A,B,C 1 0.10043 0.00000 0.90392 LO COEFFICIENT: l,A,B,C 2 0.85970 3.97668 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98021 0.30013 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 26 :E0_0002: E( 0)= -0.5780 E(BOTTOM)= -1.124 E(TOP)= -0.032 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 -0.237448E+00 0.291072E+00 0.407388E+00 0.502733E+00 0.197982E+00 1 1 1 1 0.363060E+00 -0.178048E+00 -0.358052E+00 -0.479851E+00 0.171866E+00 0 0 0 2 0.845564E+00 0.686733E+00 -0.736342E-01 -0.341217E+00 0.486425E-02 0 0 0 3 0.994651E+00 0.135700E+01 -0.472995E-01 -0.303758E+00 0.157849E-02 0 0 0 4 0.111278E+01 0.209103E+01 -0.348387E-01 -0.279293E+00 0.722714E-03 0 0 0 5 0.121628E+01 0.289720E+01 -0.272909E-01 -0.260631E+00 0.386522E-03 0 0 0 6 0.131033E+01 0.377312E+01 -0.222051E-01 -0.245516E+00 0.227479E-03 0 0 0 7 0.139741E+01 0.471502E+01 -0.185551E-01 -0.232860E+00 0.143200E-03 0 0 0 8 0.147900E+01 0.571924E+01 -0.158196E-01 -0.222024E+00 0.948504E-04 0 0 0 9 0.155610E+01 0.678248E+01 -0.137023E-01 -0.212595E+00 0.654018E-04 0 0 0 10 0.162940E+01 0.790184E+01 -0.120217E-01 -0.204283E+00 0.465974E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.148071E+00 0.616673E+00 0.907160E+00 0.187044E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96798 0.56419 0.00000 LO COEFFICIENT: l,A,B,C 0 0.39281 0.00000 0.62991 LO COEFFICIENT: l,A,B,C 1 0.92186 0.93476 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 36 CPTIME ATPAR = 0.3 R-MT= 2.3200000 2.0500000 FRACTIONAL VOLUME WITHIN MT= 0.1998222 0.1378610 ONE/UNIT CELL VOLUME= 0.382024451E-02 LATTICE CONSTANTS ARE: 10.15445 10.15445 10.15445 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.10182 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.06323 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.06323 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.06323 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.06323 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.06323 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.06323 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.06323 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.06323 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.03523 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.03523 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.03523 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.03523 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.03523 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.03523 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01000 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01000 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01000 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01000 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01000 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01000 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01000 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01000 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01000 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01000 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01000 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01000 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.01097 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.01097 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.01097 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.01097 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.01097 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.01097 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.01097 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.01097 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.01097 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.01097 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.01097 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.01097 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.01097 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.01097 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.01097 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.01097 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.01097 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.01097 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.01097 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.01097 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.01097 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.01097 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.01097 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.01097 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.01466 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.01466 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.01466 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.01466 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.01466 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.01466 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.01466 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.01466 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00112 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00112 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00112 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00112 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00112 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00112 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= 0.00251 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= 0.00251 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= 0.00251 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= 0.00251 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= 0.00251 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= 0.00251 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= 0.00251 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= 0.00251 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= 0.00251 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= 0.00251 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= 0.00251 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= 0.00251 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= 0.00251 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= 0.00251 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= 0.00251 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= 0.00251 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= 0.00251 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= 0.00251 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= 0.00251 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= 0.00251 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= 0.00251 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= 0.00251 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= 0.00251 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= 0.00251 K= 0 -2 -4 IND=24 Matrix size 369 allocate HS 1.0 MB allocate Z 4.2 MB allocate spanel 0.4 MB dimensions 369 128 allocate hpanel 0.4 MB dimensions 369 128 allocate spanelus 0.4 MB dimensions 369 128 allocate slen 0.4 MB dimensions 369 128 allocate x2 0.4 MB dimensions 369 128 allocate legendre 4.7 MB dimensions 369 13 128 allocate al,bl (row) 0.1 MB dimensions 369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 369 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.4 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 418.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 456.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 128.829 Mflops Seclr4(Backtransform (CPU)) : 0.020 112.333 Mflops TIME HAMILT (CPU) = 0.0, HNS = 1.5, HORB = 0.0, DIAG = 0.7 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 369 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.9132091 -0.7586430 -0.7586430 -0.7586430 -0.6146961 -0.4845559 0.3296059 0.3296059 0.3296059 0.4875134 0.4875134 0.4875134 0.5969030 0.5969030 0.5969030 0.6310799 0.7564901 0.7564901 0.7564901 1.0437810 1.0474829 1.0474829 1.5829881 1.5829881 1.5829881 1.7802844 1.7802844 1.7802844 2.1754974 2.5509497 2.5509497 2.6395863 2.6395863 2.6395863 3.0197960 3.0197960 3.0197960 3.1630749 3.1630749 3.1630749 3.3352073 3.6323799 3.6323799 3.7721193 3.7721193 3.7721193 3.8399175 3.8399175 3.8555409 3.8555409 3.8555409 3.8570309 4.1531119 4.1531119 4.1531119 4.1864557 4.2535222 4.2535222 4.2535222 4.3645658 4.3645658 4.3645658 4.4468377 4.4468377 4.4468377 4.7847617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 387 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 387 128 allocate hpanel 0.4 MB dimensions 387 128 allocate spanelus 0.4 MB dimensions 387 128 allocate slen 0.4 MB dimensions 387 128 allocate x2 0.4 MB dimensions 387 128 allocate legendre 4.9 MB dimensions 387 13 128 allocate al,bl (row) 0.1 MB dimensions 387 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 387 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1932.020 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 966.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 193.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 387 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9129908 -0.7771935 -0.7594445 -0.7594445 -0.5936053 -0.4876157 0.3338445 0.3338445 0.3405236 0.4852246 0.4879473 0.4879473 0.5969443 0.5970594 0.5970594 0.6335933 0.7427840 0.7483602 0.7483602 1.0572561 1.0572561 1.0663541 1.5592107 1.5746521 1.5746521 1.7489538 1.7952866 1.7952866 2.2265791 2.5237505 2.5237505 2.6204187 2.6204187 2.6539827 2.9504795 3.0048073 3.0048073 3.1685381 3.2243832 3.2243832 3.3563478 3.6056323 3.6056323 3.6924509 3.6924509 3.7667954 3.8035852 3.8035852 3.8150428 3.9065717 3.9065717 3.9245298 3.9789010 4.1448926 4.1448926 4.2018569 4.2941202 4.2941202 4.3209068 4.4198174 4.4486068 4.4486068 4.5247014 4.5247014 4.5579994 4.8253296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 392 128 allocate hpanel 0.4 MB dimensions 392 128 allocate spanelus 0.4 MB dimensions 392 128 allocate slen 0.4 MB dimensions 392 128 allocate x2 0.4 MB dimensions 392 128 allocate legendre 5.0 MB dimensions 392 13 128 allocate al,bl (row) 0.1 MB dimensions 392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 392 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 860.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 205.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 253.546 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9123936 -0.8133097 -0.7616162 -0.7616162 -0.5557850 -0.4898173 0.3455136 0.3455136 0.3689744 0.4804102 0.4888974 0.4888974 0.5970403 0.5970403 0.5970958 0.6416915 0.7109002 0.7309070 0.7309070 1.0791900 1.0791900 1.1195524 1.5059080 1.5535078 1.5535078 1.6851664 1.8383798 1.8383798 2.3300939 2.4466969 2.4466969 2.6038729 2.6038729 2.6839825 2.8226019 2.9486134 2.9486134 3.1849645 3.3374398 3.3374398 3.4136333 3.5485034 3.5485034 3.5995352 3.5995352 3.6739389 3.7268666 3.7712906 3.7712906 3.8269164 3.9382532 3.9382532 4.1064219 4.1653661 4.1653661 4.1976011 4.3893099 4.4517630 4.4517630 4.5416461 4.5416461 4.5535174 4.7487988 4.7487988 4.7560967 4.9067011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2101.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 900.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 210.149 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 398 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9115765 -0.8484656 -0.7645447 -0.7645447 -0.5429186 -0.4661216 0.3617461 0.3617461 0.4036747 0.4777621 0.4890483 0.4890483 0.5954489 0.5954489 0.5973148 0.6538556 0.6747357 0.7167255 0.7167255 1.0996229 1.0996229 1.1755062 1.4624640 1.5274201 1.5274201 1.6147884 1.9062912 1.9062912 2.3640624 2.3640624 2.4278981 2.5818370 2.5939312 2.5939312 2.8497438 2.8497438 2.8577213 3.2124588 3.3172444 3.3172444 3.4593663 3.5223814 3.5223814 3.5514234 3.6278844 3.6649058 3.6649058 3.7239168 3.7239168 3.7616573 3.9884542 3.9884542 4.1722585 4.2581060 4.2581060 4.3384903 4.4674419 4.6121417 4.6121417 4.6743021 4.6743021 4.7276341 4.8610451 4.9790113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 389 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 389 128 allocate hpanel 0.4 MB dimensions 389 128 allocate spanelus 0.4 MB dimensions 389 128 allocate slen 0.4 MB dimensions 389 128 allocate x2 0.4 MB dimensions 389 128 allocate legendre 4.9 MB dimensions 389 13 128 allocate al,bl (row) 0.1 MB dimensions 389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 389 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1962.129 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 981.064 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 196.213 Mflops Seclr4(Backtransform (CPU)) : 0.010 242.114 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 389 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9107576 -0.8760949 -0.7674299 -0.7674299 -0.5512870 -0.4263783 0.3786432 0.3786432 0.4324343 0.4817801 0.4870183 0.4870183 0.5916505 0.5916505 0.5975385 0.6272949 0.6812325 0.7130926 0.7130926 1.1097678 1.1097678 1.2142669 1.4365035 1.5043665 1.5043665 1.5685756 1.9933479 1.9933479 2.3045176 2.3045176 2.4164612 2.5230261 2.5690879 2.5690879 2.7344696 2.7344696 2.9535328 3.2509481 3.2595278 3.2595278 3.3957833 3.4710151 3.4710151 3.5333552 3.6077953 3.6422628 3.6422628 3.7163900 3.8944680 3.8944680 4.0637418 4.0637418 4.1798839 4.3748994 4.3748994 4.4926243 4.5552135 4.6946234 4.7421193 4.7421193 4.7871540 4.7871540 4.9243161 4.9730113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 900.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 210.149 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 398 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9101572 -0.8935028 -0.7695170 -0.7695170 -0.5599823 -0.3960558 0.3919148 0.3919148 0.4514261 0.4832271 0.4832271 0.4901047 0.5876523 0.5876523 0.5909592 0.5976986 0.7003987 0.7170186 0.7170186 1.1102886 1.1102886 1.2491309 1.3780889 1.4897345 1.4897345 1.5865685 2.0796395 2.0796395 2.2874855 2.2874855 2.2983133 2.4865449 2.4865449 2.5928219 2.6708681 2.6708681 2.9558574 3.2253060 3.2253060 3.2992188 3.4399960 3.4399960 3.4500391 3.4545315 3.5993617 3.5993617 3.6676546 3.6732175 4.0528025 4.0528025 4.1871809 4.1871809 4.2017282 4.4456007 4.4456007 4.4801823 4.5350053 4.6243637 4.7876092 4.7876092 4.8688190 4.8688190 4.9248726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 900.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 215.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 249.486 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 398 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.9099376 -0.8994336 -0.7702757 -0.7702757 -0.5632951 -0.3849512 0.3971312 0.3971312 0.4593526 0.4811320 0.4811320 0.4947258 0.5740823 0.5860232 0.5860232 0.5977676 0.7084134 0.7198676 0.7198676 1.1088839 1.1088839 1.2904727 1.3202311 1.4849306 1.4849306 1.6070815 2.1165256 2.1165256 2.2503971 2.3181858 2.3181858 2.4037469 2.4037469 2.6280469 2.6592206 2.6592206 2.9280536 3.2141502 3.2141502 3.3385813 3.3988474 3.4301505 3.4301505 3.5613410 3.5837200 3.5837200 3.6030501 3.6963761 4.0946845 4.0946845 4.2168284 4.3037252 4.3037252 4.4080862 4.4280264 4.4280264 4.4877983 4.6496346 4.8308909 4.8308909 4.8752555 4.8752555 4.9616139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 385 128 allocate hpanel 0.4 MB dimensions 385 128 allocate spanelus 0.4 MB dimensions 385 128 allocate slen 0.4 MB dimensions 385 128 allocate x2 0.4 MB dimensions 385 128 allocate legendre 4.9 MB dimensions 385 13 128 allocate al,bl (row) 0.1 MB dimensions 385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 385 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1902.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 815.237 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 185.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 244.571 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9129180 -0.7809317 -0.7606760 -0.7606760 -0.5866716 -0.4890604 0.3363409 0.3363409 0.3422828 0.4768391 0.4916601 0.4916601 0.5949248 0.5982166 0.5982166 0.6345019 0.7257354 0.7531638 0.7531638 1.0566316 1.0579913 1.0776671 1.5646962 1.5646962 1.5661725 1.7510571 1.7939549 1.7939549 2.2436488 2.4870291 2.5559107 2.6210324 2.6210324 2.6261362 2.9528809 2.9916952 2.9916952 3.2130020 3.2130020 3.2330563 3.3610005 3.5787153 3.6276654 3.6623534 3.7232950 3.7232950 3.7303996 3.8134696 3.8134696 3.9029716 3.9232980 3.9861143 4.0151162 4.0928637 4.0928637 4.2817635 4.2817635 4.3000429 4.3069440 4.4012948 4.4855407 4.4855407 4.5592231 4.5592231 4.5892514 4.8357964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 394 128 allocate hpanel 0.4 MB dimensions 394 128 allocate spanelus 0.4 MB dimensions 394 128 allocate slen 0.4 MB dimensions 394 128 allocate x2 0.4 MB dimensions 394 128 allocate legendre 5.0 MB dimensions 394 13 128 allocate al,bl (row) 0.1 MB dimensions 394 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 394 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 873.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 173.512 Mflops Seclr4(Backtransform (CPU)) : 0.020 128.070 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9124471 -0.8083300 -0.7632128 -0.7631108 -0.5533092 -0.4939843 0.3457160 0.3465446 0.3644765 0.4653191 0.4952507 0.4956201 0.5931005 0.5994818 0.5995080 0.6410087 0.6984824 0.7393353 0.7437971 1.0727607 1.0766663 1.1171307 1.5204665 1.5435976 1.5534044 1.7120487 1.8186111 1.8253913 2.3250006 2.4150993 2.5203458 2.5797108 2.6072291 2.6612346 2.8385741 2.9453087 2.9783482 3.2272279 3.2847391 3.3510319 3.3991798 3.5061657 3.5696364 3.5897663 3.6349125 3.6604285 3.7054190 3.7625661 3.8555939 3.8603663 3.9212158 3.9589255 4.0562699 4.1281281 4.1545377 4.2617665 4.3517457 4.3766043 4.4296106 4.4795140 4.5847110 4.6103125 4.6683053 4.7248162 4.7950136 4.9021582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 900.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 175.124 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9117033 -0.8406623 -0.7674962 -0.7663409 -0.5305200 -0.4814195 0.3606930 0.3618038 0.3972721 0.4544046 0.4982116 0.4992846 0.5911332 0.5995491 0.6001233 0.6535449 0.6735237 0.7138861 0.7304153 1.0938822 1.0965109 1.1701998 1.4703236 1.5187623 1.5305341 1.6554313 1.8666166 1.8899308 2.3377076 2.3679620 2.4847192 2.5400095 2.6042160 2.6502655 2.7762784 2.8604483 2.9508349 3.2358838 3.2574561 3.3793629 3.4502201 3.4878332 3.5114974 3.5691689 3.6111148 3.6244628 3.6905230 3.7273195 3.7803868 3.8329254 3.9369027 3.9484648 4.1912397 4.2267736 4.2373463 4.3492144 4.3888241 4.5055779 4.5735281 4.6111410 4.6987820 4.7737403 4.8589125 4.8846257 4.9188965 4.9506629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 928.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 184.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 258.566 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9108851 -0.8683475 -0.7731311 -0.7692140 -0.5358433 -0.4425183 0.3779053 0.3786417 0.4265046 0.4490263 0.4971139 0.5051722 0.5884986 0.5962861 0.5998164 0.6416369 0.6765341 0.6975680 0.7223632 1.1055636 1.1082242 1.2164181 1.4376710 1.4972405 1.5119186 1.5998143 1.9363818 1.9808246 2.2813170 2.3102794 2.4401683 2.5260035 2.5696297 2.6079064 2.7410539 2.7886153 2.9754753 3.1920005 3.2316225 3.3144246 3.4135340 3.4221928 3.4407844 3.5982835 3.5988516 3.6740770 3.7370416 3.7629324 3.7910142 3.8852833 3.9931215 4.0053705 4.2153311 4.3249075 4.3799876 4.4300774 4.5136556 4.6234882 4.6395647 4.7587998 4.7632345 4.8100671 4.9407522 4.9773774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2149.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 921.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 186.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 253.262 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 401 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9102119 -0.8875155 -0.7784512 -0.7710826 -0.5439900 -0.4083576 0.3924246 0.3934762 0.4400313 0.4551196 0.4913592 0.5135136 0.5860658 0.5898730 0.5992953 0.6073580 0.6963186 0.7016642 0.7198305 1.1052180 1.1133034 1.2504573 1.3976572 1.4838843 1.4979452 1.5892369 2.0205686 2.0813782 2.2583040 2.2600248 2.3227175 2.4423063 2.5748797 2.6166526 2.6412802 2.7572725 3.0008185 3.1660114 3.2037540 3.2689122 3.3853758 3.4163103 3.4216195 3.5936348 3.6105112 3.6558871 3.6749350 3.7473383 3.9714452 4.0445571 4.0807073 4.1079890 4.2469899 4.3662254 4.4311438 4.5010557 4.5610140 4.6418581 4.7162558 4.7291528 4.8825472 4.8978251 4.9574339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 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) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2197.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 941.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 195.376 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.985 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9098652 -0.8964066 -0.7819742 -0.7714772 -0.5481273 -0.3909437 0.3996125 0.4023968 0.4465848 0.4611585 0.4836457 0.5223852 0.5770305 0.5855791 0.5897769 0.5990670 0.7087017 0.7123270 0.7159329 1.1012220 1.1154335 1.2850124 1.3473527 1.4799033 1.4831585 1.6123887 2.0955242 2.1212639 2.2364754 2.2878789 2.3049196 2.3366716 2.4397648 2.6497356 2.6548957 2.7499080 2.9614392 3.1592214 3.1822694 3.2316201 3.3887911 3.4333470 3.5413461 3.5581772 3.5629661 3.6426386 3.6669740 3.7440017 4.0353050 4.0885421 4.1563152 4.2616579 4.2651853 4.3417526 4.4611474 4.4973485 4.5293289 4.6806544 4.7331660 4.7439083 4.9195285 4.9293029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.080 824.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 191.128 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9099383 -0.8943598 -0.7827359 -0.7703024 -0.5467977 -0.3948630 0.3973296 0.4012227 0.4494866 0.4599182 0.4792295 0.5217479 0.5807577 0.5877941 0.5908462 0.5993042 0.7068271 0.7089814 0.7164294 1.0974297 1.1194968 1.2741503 1.3633538 1.4822223 1.4851970 1.6056205 2.0648213 2.1251430 2.2314555 2.2940096 2.3066044 2.3897455 2.4212940 2.6603936 2.6789265 2.7207182 2.9763707 3.1737497 3.1829748 3.2084483 3.4262741 3.4488553 3.4910295 3.5314454 3.5532247 3.6790884 3.6826807 3.7442638 4.0090070 4.0612012 4.1292520 4.2514995 4.3078640 4.3393394 4.4441315 4.5038528 4.5325257 4.6576990 4.6752145 4.7709698 4.9310127 4.9634545 4.9902226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2101.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1050.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 182.739 Mflops Seclr4(Backtransform (CPU)) : 0.010 249.486 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9104118 -0.8815693 -0.7805105 -0.7678523 -0.5403632 -0.4191454 0.3871245 0.3894580 0.4407748 0.4581450 0.4795481 0.5154685 0.5869408 0.5915478 0.6003760 0.6183007 0.6916489 0.6971257 0.7195187 1.0960904 1.1217172 1.2400560 1.4133712 1.4947110 1.5001805 1.5838250 1.9742959 2.0689044 2.2398939 2.2988370 2.3768980 2.4696785 2.5205624 2.6676362 2.6758350 2.7396755 3.0036728 3.1933075 3.2160087 3.2180678 3.4051587 3.4294818 3.4937872 3.5219883 3.5713129 3.6888295 3.7397027 3.7408499 3.9124477 3.9470491 4.0170846 4.1466164 4.2491718 4.3833160 4.3856490 4.5142217 4.5627137 4.6277078 4.6655969 4.7470011 4.8431251 4.8825131 4.8967536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2214.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 949.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 316.334 Mflops Seclr4(Backtransform (CPU)) : 0.020 135.321 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9111580 -0.8591413 -0.7758170 -0.7647547 -0.5315209 -0.4571637 0.3717781 0.3723237 0.4184053 0.4602728 0.4815204 0.5098261 0.5910793 0.5940794 0.6019457 0.6530117 0.6710493 0.6961242 0.7248269 1.0936246 1.1149865 1.2024882 1.4462192 1.5031155 1.5233853 1.6142123 1.8900586 1.9720142 2.2760437 2.3609612 2.5027154 2.5172668 2.5176214 2.6602179 2.7298061 2.8400870 2.9391639 3.2115536 3.2530767 3.2911830 3.4275585 3.4542069 3.5078626 3.5831774 3.6342107 3.6368808 3.6969812 3.7657553 3.8070466 3.8134043 3.9009525 4.0633166 4.2003076 4.2811748 4.3096159 4.4426559 4.5110905 4.5445026 4.6645933 4.7111500 4.7681867 4.8419503 4.8422721 4.9699112 4.9832996 4.9977581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 887.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 172.498 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9119756 -0.8295497 -0.7697387 -0.7618249 -0.5336837 -0.4901570 0.3537473 0.3563161 0.3863175 0.4678142 0.4833292 0.5034563 0.5944045 0.5952088 0.6016517 0.6487425 0.6903085 0.7088388 0.7377450 1.0823850 1.0973851 1.1510561 1.4850837 1.5194027 1.5490413 1.6742652 1.8295724 1.8867815 2.3256900 2.4380643 2.4513517 2.5365413 2.6356555 2.6774960 2.7479447 2.9204846 2.9379153 3.2273591 3.2898558 3.3749707 3.4417567 3.4663295 3.5401900 3.5956680 3.6083465 3.6816273 3.6959803 3.7015065 3.7856879 3.8399481 3.8444181 4.0084274 4.1368033 4.2146761 4.2239980 4.2890620 4.3817442 4.4422560 4.5638891 4.5717548 4.6278042 4.7470904 4.7728132 4.8941861 4.9130224 4.9233813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 391 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 391 128 allocate hpanel 0.4 MB dimensions 391 128 allocate spanelus 0.4 MB dimensions 391 128 allocate slen 0.4 MB dimensions 391 128 allocate x2 0.4 MB dimensions 391 128 allocate legendre 5.0 MB dimensions 391 13 128 allocate al,bl (row) 0.1 MB dimensions 391 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 391 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1992.549 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 853.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 166.046 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.254 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 391 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9126461 -0.7982588 -0.7636054 -0.7598692 -0.5668890 -0.4916980 0.3400358 0.3423576 0.3563055 0.4776852 0.4852325 0.4958459 0.5960149 0.5960723 0.5994621 0.6381196 0.7198392 0.7300531 0.7499414 1.0652035 1.0744623 1.0988848 1.5350482 1.5455078 1.5686639 1.7223940 1.8003341 1.8263111 2.2898572 2.4559581 2.5273633 2.5620367 2.6410954 2.6601237 2.8599757 2.9678877 2.9933796 3.2148587 3.2404272 3.3264188 3.3868129 3.5348147 3.5815547 3.6008444 3.6594001 3.7426563 3.7492385 3.7798825 3.8409386 3.8520666 3.8608033 3.9590266 4.0163917 4.1747961 4.1857420 4.2341739 4.2380198 4.3698456 4.4230314 4.4664634 4.5407184 4.5456574 4.6191657 4.6430125 4.7232083 4.8781386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 385 128 allocate hpanel 0.4 MB dimensions 385 128 allocate spanelus 0.4 MB dimensions 385 128 allocate slen 0.4 MB dimensions 385 128 allocate x2 0.4 MB dimensions 385 128 allocate legendre 4.9 MB dimensions 385 13 128 allocate al,bl (row) 0.1 MB dimensions 385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 385 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1902.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 951.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 181.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 248.277 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9121220 -0.8219114 -0.7661574 -0.7661574 -0.5293983 -0.5008830 0.3558241 0.3558241 0.3761638 0.4435939 0.5027161 0.5027161 0.5897908 0.6021307 0.6021307 0.6465333 0.6725487 0.7427836 0.7427836 1.0783600 1.0824523 1.1448911 1.5170672 1.5239422 1.5239422 1.7219862 1.8235399 1.8235399 2.3532887 2.3769339 2.5419580 2.5857307 2.5857307 2.5983738 2.8622749 2.9192558 2.9192558 3.3299066 3.3299066 3.3552376 3.4007812 3.4582688 3.5234034 3.5234034 3.5657574 3.6347807 3.6534189 3.8655784 3.8850506 3.8875863 3.8875863 4.0305483 4.0305483 4.0733238 4.1452155 4.3655198 4.3655198 4.4453543 4.4996635 4.5031542 4.6048846 4.6048846 4.7905591 4.8654066 4.8654066 4.8991660 4.9386760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 393 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 393 128 allocate hpanel 0.4 MB dimensions 393 128 allocate spanelus 0.4 MB dimensions 393 128 allocate slen 0.4 MB dimensions 393 128 allocate x2 0.4 MB dimensions 393 128 allocate legendre 5.0 MB dimensions 393 13 128 allocate al,bl (row) 0.1 MB dimensions 393 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 393 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2023.282 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 758.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 175.938 Mflops Seclr4(Backtransform (CPU)) : 0.010 250.980 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 393 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9115048 -0.8449127 -0.7716527 -0.7696283 -0.5091985 -0.4926701 0.3701108 0.3707225 0.4023198 0.4225699 0.5082235 0.5095124 0.5869363 0.6037982 0.6041104 0.6525246 0.6591118 0.7254668 0.7325766 1.0860049 1.1018111 1.1904868 1.4684938 1.5012691 1.5084993 1.7056569 1.8503462 1.8614240 2.2816359 2.3829135 2.5062846 2.5523906 2.5773331 2.6501600 2.7878575 2.8608675 2.9448575 3.2416342 3.2952700 3.4002176 3.4033382 3.4726870 3.4811031 3.5268263 3.5884699 3.5903194 3.7189929 3.7238801 3.8233645 3.9380069 3.9456929 4.0165735 4.0916889 4.1958759 4.2057026 4.4089107 4.4294553 4.4505310 4.5905990 4.6254113 4.6728181 4.7117296 4.8367639 4.9655773 4.9670929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2214.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 830.377 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 188.454 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9107601 -0.8665840 -0.7819082 -0.7726877 -0.5141176 -0.4551689 0.3850404 0.3879198 0.4075134 0.4321445 0.5092776 0.5180243 0.5845420 0.6012561 0.6043895 0.6424235 0.6779771 0.6968008 0.7220058 1.0896723 1.1191843 1.2392777 1.4228740 1.4818636 1.4992820 1.6674688 1.8991454 1.9382587 2.2265338 2.3097479 2.4045058 2.5837655 2.5858866 2.6191979 2.7707578 2.8199756 3.0120965 3.0977379 3.2109877 3.3403850 3.3618863 3.4720258 3.4938657 3.5531973 3.5960317 3.6347170 3.7265326 3.7767863 3.8866192 3.9646783 3.9782513 3.9995356 4.1926554 4.2772068 4.2949989 4.3723243 4.5169949 4.5558840 4.5770685 4.7464863 4.7846230 4.9051713 4.9229040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2230.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1115.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 207.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 259.617 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9100872 -0.8821121 -0.7943218 -0.7745426 -0.5167427 -0.4231980 0.3897646 0.4042493 0.4107779 0.4539465 0.5033504 0.5292921 0.5833874 0.5937314 0.6034293 0.6285148 0.6746981 0.7059156 0.7142435 1.0883411 1.1286551 1.2728307 1.3887430 1.4699918 1.5042287 1.6339611 1.9687087 2.0368826 2.2025676 2.2291358 2.2995254 2.4796753 2.6025403 2.6468794 2.6509030 2.8805969 3.0207692 3.1109397 3.1268264 3.2591868 3.3324843 3.4067962 3.4845716 3.6118928 3.6185526 3.6501994 3.7594019 3.8962497 3.9022586 4.0070754 4.0465228 4.0888815 4.2264749 4.2497705 4.4225886 4.4585134 4.4927325 4.6220450 4.6863969 4.7535281 4.8559558 4.9675879 4.9783969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 411 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 411 128 allocate hpanel 0.4 MB dimensions 411 128 allocate spanelus 0.4 MB dimensions 411 128 allocate slen 0.4 MB dimensions 411 128 allocate x2 0.4 MB dimensions 411 128 allocate legendre 5.2 MB dimensions 411 13 128 allocate al,bl (row) 0.1 MB dimensions 411 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 411 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2314.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 991.808 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 319.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 411 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9096671 -0.8896559 -0.8049452 -0.7747298 -0.5165424 -0.4044916 0.3924644 0.4165732 0.4190810 0.4651133 0.4913638 0.5425121 0.5830101 0.5843436 0.6027528 0.6047922 0.6827034 0.7052282 0.7234530 1.0853996 1.1334787 1.2881465 1.3690283 1.4665914 1.4986922 1.6339999 2.0495793 2.0959893 2.1977636 2.2182717 2.2223418 2.3719518 2.5103737 2.6342529 2.6712575 2.9101759 3.0010969 3.0623496 3.1192963 3.2019008 3.3273938 3.4877546 3.5145540 3.5817030 3.6352385 3.6726443 3.7988905 3.8473662 3.9464444 4.0280186 4.0908555 4.2009743 4.2350823 4.2843652 4.4410229 4.5250819 4.5860881 4.6106853 4.6549035 4.8193559 4.8924927 4.9211861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1098.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 199.816 Mflops Seclr4(Backtransform (CPU)) : 0.010 261.146 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9096133 -0.8889348 -0.8104713 -0.7732063 -0.5135736 -0.4040445 0.3982949 0.4202884 0.4212607 0.4661027 0.4793796 0.5474743 0.5780768 0.5872754 0.5989959 0.6035561 0.6920381 0.6955468 0.7258694 1.0799677 1.1378975 1.2906526 1.3692731 1.4716088 1.4938086 1.6350654 2.0257727 2.1222701 2.1827383 2.2654175 2.2772015 2.3626475 2.3701388 2.6729039 2.6784358 2.8896868 3.0261606 3.0390591 3.1078777 3.1748345 3.3461894 3.5394380 3.5513085 3.5559790 3.6227818 3.6726902 3.8182463 3.8456945 3.9139942 4.0338949 4.0805026 4.1951277 4.2596640 4.3650485 4.4480731 4.5122227 4.5767219 4.5789635 4.6710188 4.8135538 4.9260268 4.9273158 4.9843060 4.9948964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.080 818.135 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 459.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 255.794 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 403 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9099401 -0.8807531 -0.8088705 -0.7703556 -0.5082173 -0.4225026 0.3974847 0.4104636 0.4242874 0.4578219 0.4745074 0.5390107 0.5827642 0.5905185 0.6062751 0.6174327 0.6789298 0.7025584 0.7143310 1.0757580 1.1396002 1.2800066 1.3835485 1.4857578 1.5039043 1.6229054 1.9326795 2.1485428 2.1766686 2.2798747 2.3319592 2.3572314 2.4611449 2.6610181 2.7413012 2.8286298 3.0248688 3.0815880 3.1506202 3.1774961 3.3734563 3.4362281 3.5497461 3.5739678 3.6153216 3.6857749 3.7945601 3.8719837 3.8930748 3.9497958 4.0591009 4.1968112 4.2041867 4.4262061 4.4467392 4.4813428 4.5067942 4.5282836 4.6952099 4.7632311 4.7659428 4.9395630 4.9422307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.5 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 700.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 394.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 1.190 70.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 249.486 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.4 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9105594 -0.8666883 -0.7997498 -0.7669066 -0.5013986 -0.4557449 0.3864636 0.3909623 0.4337239 0.4408808 0.4757315 0.5293654 0.5864842 0.5925809 0.6084625 0.6456428 0.6753866 0.6850986 0.7178647 1.0787846 1.1334271 1.2482649 1.4090501 1.5018180 1.5076975 1.6410885 1.8550705 2.0623885 2.2002819 2.3267970 2.4209630 2.4373021 2.5551568 2.6392021 2.7731706 2.8226632 3.0180550 3.0687213 3.2074165 3.2273774 3.3937936 3.4741884 3.5321419 3.5861602 3.6599518 3.6622928 3.7115329 3.7324359 3.8670645 3.9112478 3.9930434 4.1397489 4.1706376 4.3395235 4.4128661 4.4596864 4.4725400 4.5517476 4.7040039 4.7447452 4.7574868 4.8110719 4.8723131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2149.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1074.687 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 179.114 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 401 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9113045 -0.8487641 -0.7850196 -0.7637747 -0.4969020 -0.4939574 0.3700729 0.3716100 0.4125696 0.4509732 0.4789920 0.5177706 0.5907856 0.5938382 0.6062859 0.6632930 0.6689955 0.6871071 0.7306578 1.0838446 1.1180533 1.1986703 1.4482253 1.4975352 1.5315504 1.6696970 1.8196698 1.9636621 2.2535093 2.4129469 2.4628929 2.5035359 2.6143977 2.6487681 2.7155822 2.8957612 2.9364140 3.1667485 3.2528506 3.3333120 3.4158971 3.4742100 3.5754915 3.5863943 3.6072971 3.6589866 3.6809687 3.6910739 3.8217420 3.8367322 3.8871982 4.0841154 4.1480460 4.2991800 4.3456097 4.3503651 4.3632562 4.5494259 4.6553182 4.6725731 4.7984855 4.8171499 4.8199093 4.8909572 4.9459891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2214.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 949.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 210.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 405 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9110338 -0.8602514 -0.7734855 -0.7734855 -0.5160270 -0.4670803 0.3856988 0.3856988 0.3913300 0.4194285 0.5172176 0.5172176 0.5833336 0.6076066 0.6076066 0.6340320 0.6718031 0.7245806 0.7245806 1.0739762 1.1202491 1.2347539 1.4412570 1.4809799 1.4809799 1.7431465 1.8547951 1.8547951 2.2123174 2.3276865 2.5605203 2.5605203 2.5758699 2.6145607 2.8317036 2.8317036 2.9111649 3.2515084 3.2515084 3.3273462 3.3679612 3.3961138 3.5475375 3.5590573 3.5731798 3.5731798 3.7570671 3.7970362 3.8727138 3.9559708 3.9559708 4.0255966 4.0255966 4.2213379 4.2895546 4.3249297 4.4890996 4.4890996 4.6356122 4.7275629 4.7275629 4.7670166 4.8101918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 394 128 allocate hpanel 0.4 MB dimensions 394 128 allocate spanelus 0.4 MB dimensions 394 128 allocate slen 0.4 MB dimensions 394 128 allocate x2 0.4 MB dimensions 394 128 allocate legendre 5.0 MB dimensions 394 13 128 allocate al,bl (row) 0.1 MB dimensions 394 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 394 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2038.766 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1019.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 185.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 244.497 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9104157 -0.8762339 -0.7815743 -0.7768718 -0.5185423 -0.4385949 0.3662275 0.4033422 0.4039646 0.4417186 0.5221635 0.5258390 0.5807018 0.6063952 0.6090403 0.6270031 0.6923297 0.7043838 0.7129843 1.0660649 1.1397836 1.2871090 1.3934486 1.4636018 1.4727702 1.7419065 1.8803960 1.8960313 2.1549950 2.2341501 2.4647940 2.5617321 2.6064864 2.6838020 2.7758715 2.8257964 2.9836468 3.1101129 3.1524053 3.2965203 3.3636401 3.3988270 3.5225804 3.5571727 3.6129721 3.6578376 3.7290701 3.8523785 3.9189736 3.9926387 4.0331811 4.0621264 4.0955961 4.1350424 4.3299691 4.3360008 4.5788435 4.5843446 4.6666164 4.7618178 4.8222096 4.8431883 4.9787500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 970.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 196.862 Mflops Seclr4(Backtransform (CPU)) : 0.020 129.010 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9098162 -0.8863736 -0.7979157 -0.7789141 -0.5112893 -0.4174297 0.3524083 0.4204427 0.4205536 0.4603318 0.5186086 0.5374687 0.5801472 0.5978293 0.6080651 0.6324177 0.6697797 0.7021719 0.7197466 1.0638153 1.1526245 1.3128160 1.3582191 1.4529161 1.4954124 1.7123789 1.9290394 1.9647840 2.1258074 2.1521834 2.3575395 2.5406513 2.5794626 2.6849869 2.6947451 2.9264390 2.9939206 3.0560069 3.1265607 3.2709225 3.2802217 3.4771634 3.4822684 3.5150076 3.6169595 3.7158403 3.7516126 3.8652937 4.0193586 4.0194472 4.1029747 4.1217386 4.1695305 4.1779937 4.3340933 4.3834192 4.5575282 4.6581913 4.6803796 4.8156546 4.8194413 4.9793503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 407 128 allocate hpanel 0.4 MB dimensions 407 128 allocate spanelus 0.4 MB dimensions 407 128 allocate slen 0.4 MB dimensions 407 128 allocate x2 0.4 MB dimensions 407 128 allocate legendre 5.2 MB dimensions 407 13 128 allocate al,bl (row) 0.1 MB dimensions 407 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 407 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2247.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 963.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 499.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 130.449 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 407 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9093963 -0.8881893 -0.8177075 -0.7791031 -0.4985637 -0.4076958 0.3523305 0.4295383 0.4349999 0.4711400 0.5047898 0.5515941 0.5825917 0.5880769 0.6072255 0.6274329 0.6537371 0.6906793 0.7413781 1.0656275 1.1586060 1.2970019 1.3549996 1.4495979 1.5348428 1.6856396 1.9923027 1.9992111 2.1306541 2.1310985 2.2701101 2.4303684 2.5772050 2.6260141 2.6841757 2.9111867 2.9720156 3.0775589 3.2026829 3.2330619 3.2651891 3.4231702 3.5385827 3.5684524 3.6730867 3.7038175 3.7600069 3.8179160 4.0251238 4.0437551 4.1516585 4.1863390 4.2388700 4.2676572 4.3366140 4.4396215 4.5581194 4.6269787 4.6581193 4.8628498 4.8955176 4.9524768 4.9580239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 410 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 410 128 allocate hpanel 0.4 MB dimensions 410 128 allocate spanelus 0.4 MB dimensions 410 128 allocate slen 0.4 MB dimensions 410 128 allocate x2 0.4 MB dimensions 410 128 allocate legendre 5.2 MB dimensions 410 13 128 allocate al,bl (row) 0.1 MB dimensions 410 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 410 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2297.367 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 984.586 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 199.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 260.555 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 410 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9092690 -0.8818469 -0.8346405 -0.7773956 -0.4846288 -0.4124446 0.3647159 0.4280270 0.4440599 0.4738054 0.4846746 0.5608777 0.5802088 0.5864293 0.6089518 0.6135058 0.6660099 0.6764034 0.7480536 1.0652437 1.1607848 1.2909570 1.3551767 1.4536209 1.5557159 1.6732458 1.9423271 2.0819620 2.1595804 2.1707033 2.2380309 2.3752672 2.4566900 2.6658631 2.6782026 2.9077572 2.9170588 3.1512348 3.1581019 3.1992543 3.2811996 3.5111280 3.5787593 3.6197338 3.6428475 3.6859506 3.7826405 3.8499818 3.9713990 4.0329468 4.1193391 4.1204880 4.2884187 4.3114124 4.4297239 4.4371583 4.5953922 4.6550586 4.6841020 4.7993268 4.8051643 4.9158782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2230.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 836.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 193.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 259.617 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9094686 -0.8724821 -0.8404150 -0.7742182 -0.4721340 -0.4320837 0.3842898 0.4186317 0.4388729 0.4690782 0.4709352 0.5547407 0.5808237 0.5894995 0.6130357 0.6204505 0.6634735 0.6798859 0.7367022 1.0621363 1.1584756 1.3010675 1.3552129 1.4661359 1.5487273 1.6689337 1.8774699 2.1495793 2.1655349 2.2278618 2.2809855 2.3376161 2.4132289 2.6535935 2.7539662 2.8755270 2.9071073 3.1477651 3.1666908 3.2153011 3.2916261 3.4511388 3.5548138 3.6229413 3.6397107 3.7589968 3.7710827 3.9476985 3.9543427 3.9651595 4.0617537 4.1101781 4.2897738 4.3047653 4.3592571 4.5140424 4.5853465 4.6213359 4.6903945 4.7207575 4.7450601 4.9087608 4.9754867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2181.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 935.012 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 202.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 255.794 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 403 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9099410 -0.8695406 -0.8255438 -0.7703823 -0.4681847 -0.4578622 0.3971774 0.4154951 0.4158636 0.4569613 0.4714611 0.5438852 0.5827744 0.5913111 0.6138109 0.6355002 0.6619194 0.6935394 0.7155673 1.0655691 1.1491903 1.2912050 1.3720716 1.4860575 1.5215027 1.6668147 1.8389124 2.1580713 2.1671556 2.2593724 2.3410431 2.3535045 2.4912497 2.6443157 2.8058437 2.8683753 2.9269971 3.1256931 3.1666818 3.1808724 3.3187614 3.4889604 3.5173238 3.6519947 3.6523714 3.7072314 3.7146711 3.7926189 3.9491384 4.0040164 4.0517692 4.1395086 4.2315703 4.3301127 4.3538521 4.5248365 4.5537529 4.5863108 4.6026474 4.6832011 4.7496085 4.9155430 4.9252125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 409 128 allocate hpanel 0.4 MB dimensions 409 128 allocate spanelus 0.4 MB dimensions 409 128 allocate slen 0.4 MB dimensions 409 128 allocate x2 0.4 MB dimensions 409 128 allocate legendre 5.2 MB dimensions 409 13 128 allocate al,bl (row) 0.1 MB dimensions 409 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 409 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1140.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 977.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 233.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 409 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9099442 -0.8896637 -0.7806366 -0.7806366 -0.5301770 -0.4111510 0.3357284 0.4210920 0.4210920 0.4566673 0.5329607 0.5329607 0.5773666 0.6110490 0.6110490 0.6130664 0.7000994 0.7000994 0.7146462 1.0441078 1.1622010 1.3515126 1.3551600 1.4477996 1.4477996 1.7968338 1.8807503 1.8807503 2.0915640 2.1259261 2.5568087 2.5568087 2.5664488 2.7529282 2.7529282 2.7871894 3.0511084 3.0736449 3.0736449 3.2240615 3.3096833 3.3803893 3.5059159 3.5141132 3.6999184 3.7827493 3.7827493 3.9331333 3.9331333 3.9505670 3.9545259 4.0123353 4.1519392 4.1519392 4.3159202 4.5235865 4.6376957 4.6376957 4.7775379 4.7775379 4.7862684 4.8358261 4.9347697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1107.169 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 949.002 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 201.303 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9094716 -0.8983536 -0.7899909 -0.7830086 -0.5283019 -0.3920939 0.3170792 0.4372258 0.4378385 0.4699249 0.5360539 0.5434328 0.5766347 0.6010617 0.6092966 0.6176999 0.6791289 0.6883520 0.7411449 1.0348375 1.1780867 1.3080280 1.3874025 1.4379568 1.4790679 1.7921755 1.9038055 1.9068787 2.0436093 2.0544614 2.4682576 2.5696142 2.5824643 2.7079941 2.7124979 2.9014713 2.9943468 2.9980236 3.1440094 3.2152893 3.3275919 3.3341980 3.4900080 3.5090017 3.6225462 3.7874377 3.8709094 3.8844412 3.9738638 3.9854971 4.0172312 4.1430658 4.2087284 4.2263006 4.3425147 4.5236041 4.6237708 4.7002553 4.7175968 4.7736290 4.8411449 4.9307651 4.9837271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2230.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 956.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 202.798 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9091250 -0.8984312 -0.8098247 -0.7833987 -0.5121190 -0.3872002 0.3143016 0.4458121 0.4513960 0.4778250 0.5245520 0.5576937 0.5807803 0.5914231 0.6077010 0.6254883 0.6504020 0.6774804 0.7631474 1.0399706 1.1843707 1.2775627 1.3710017 1.4345322 1.5643956 1.7590584 1.8821651 1.9532569 2.0504188 2.0576723 2.3676068 2.4967770 2.5990666 2.6436215 2.6847235 2.9020516 2.9201486 3.1412164 3.2025341 3.2459478 3.2553275 3.4165738 3.4885464 3.5046892 3.5692312 3.6803341 3.8409438 3.9273502 4.0314284 4.0802280 4.1366548 4.2091369 4.2458853 4.2968849 4.3283705 4.4766173 4.5426826 4.6120050 4.7348504 4.8347946 4.8816693 4.9521835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2230.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 956.049 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 202.798 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9089975 -0.8886651 -0.8335734 -0.7817132 -0.4888429 -0.3979425 0.3277022 0.4432052 0.4609563 0.4799433 0.5007390 0.5685581 0.5830225 0.5855480 0.6109098 0.6298922 0.6372062 0.6658067 0.7703770 1.0497268 1.1826292 1.2731425 1.3520052 1.4374669 1.6280606 1.7234199 1.8383921 2.0283461 2.0763355 2.1131287 2.2851470 2.4171486 2.5456823 2.6463102 2.6614749 2.8546866 2.9198025 3.1747161 3.1931416 3.2509226 3.3802993 3.4355200 3.5447582 3.5560453 3.5852372 3.6534110 3.7270373 3.9613624 3.9771057 4.1144395 4.1367864 4.1798636 4.2894773 4.3369331 4.3518762 4.4698467 4.5856840 4.6122089 4.7234359 4.7844487 4.8110563 4.9295368 4.9737648 4.9768166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 413 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 413 128 allocate hpanel 0.4 MB dimensions 413 128 allocate spanelus 0.4 MB dimensions 413 128 allocate slen 0.4 MB dimensions 413 128 allocate x2 0.4 MB dimensions 413 128 allocate legendre 5.2 MB dimensions 413 13 128 allocate al,bl (row) 0.1 MB dimensions 413 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 413 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 1006.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 208.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 268.646 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 413 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9091234 -0.8700643 -0.8543904 -0.7783705 -0.4671790 -0.4211054 0.3534833 0.4317768 0.4666399 0.4709033 0.4768953 0.5648674 0.5810047 0.5881246 0.6154782 0.6232394 0.6551872 0.6581096 0.7595412 1.0556848 1.1737846 1.2923449 1.3411934 1.4482618 1.6116556 1.7043882 1.8335697 2.1210853 2.1236233 2.1436210 2.2517385 2.3946980 2.4389377 2.6355750 2.7378489 2.8088099 2.9201132 3.1430736 3.2207200 3.2660441 3.3288480 3.4844845 3.5163884 3.5917993 3.6543805 3.7037260 3.7845957 3.9423950 3.9643229 3.9769593 4.0561711 4.2085382 4.2697851 4.3176194 4.4207970 4.4398382 4.6166493 4.6307291 4.7111933 4.7434228 4.8041363 4.8555992 4.9006811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 409 128 allocate hpanel 0.4 MB dimensions 409 128 allocate spanelus 0.4 MB dimensions 409 128 allocate slen 0.4 MB dimensions 409 128 allocate x2 0.4 MB dimensions 409 128 allocate legendre 5.2 MB dimensions 409 13 128 allocate al,bl (row) 0.1 MB dimensions 409 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 409 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1140.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 977.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 233.907 Mflops Seclr4(Backtransform (CPU)) : 0.010 263.468 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE 409 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9091457 -0.9079096 -0.7857649 -0.7857649 -0.5399913 -0.3713561 0.2941584 0.4522370 0.4522370 0.4785928 0.5521217 0.5521217 0.5732467 0.6031664 0.6035743 0.6035743 0.6780974 0.6780974 0.7651896 1.0143253 1.1967727 1.2708143 1.4286683 1.4286683 1.5051614 1.8215922 1.8976323 1.8976323 1.9397836 2.0084853 2.5662701 2.5731293 2.5731293 2.6977845 2.6977845 2.9408788 2.9408788 2.9722159 3.0993388 3.2426505 3.2699981 3.3612393 3.4696928 3.4740304 3.6513622 3.7221190 3.9034322 3.9034322 4.0072286 4.0072286 4.0795715 4.2114970 4.2526825 4.2993197 4.2993197 4.6655125 4.6655125 4.7230693 4.7336247 4.7929435 4.7929435 4.9134360 4.9305339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2181.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1090.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 198.336 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 403 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9089260 -0.9097013 -0.7947641 -0.7864962 -0.5338104 -0.3652563 0.2880945 0.4595443 0.4616039 0.4832706 0.5491325 0.5658282 0.5793277 0.5909416 0.5974443 0.6059628 0.6648011 0.6712719 0.7824140 1.0140639 1.2035296 1.2477148 1.4070879 1.4254271 1.6053010 1.7752420 1.8358294 1.9177637 1.9788462 1.9965310 2.4915493 2.5571751 2.5915183 2.6682864 2.6824586 2.8955127 2.9092039 3.1056068 3.1284606 3.2683694 3.2936950 3.3169270 3.4716721 3.4742312 3.5325778 3.7057183 3.9654215 3.9792088 3.9889762 4.0689482 4.0995681 4.2531548 4.2575318 4.3454173 4.3816797 4.5296376 4.5560139 4.7285374 4.7342565 4.8385183 4.8579319 4.9402806 4.9736980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.080 806.015 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 204.702 Mflops Seclr4(Backtransform (CPU)) : 0.010 253.262 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 401 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9088719 -0.9024442 -0.8141845 -0.7850250 -0.5127199 -0.3757447 0.3001263 0.4558216 0.4651131 0.4834278 0.5265648 0.5756373 0.5823774 0.5846990 0.6037037 0.6150999 0.6469918 0.6656326 0.7842445 1.0304597 1.1981120 1.2493281 1.3766589 1.4278802 1.6832461 1.7396054 1.7786632 1.9667008 2.0180054 2.0498176 2.3820393 2.4795262 2.6180419 2.6245328 2.6548145 2.8617731 2.9250921 3.1518004 3.2343401 3.2874952 3.3097045 3.3917730 3.4246481 3.4992871 3.5177702 3.6897959 3.8218604 4.0448798 4.0742680 4.0994430 4.1247388 4.1979705 4.1998835 4.3382637 4.4054768 4.4995583 4.6060862 4.6715319 4.6979276 4.8025646 4.8686584 4.8937390 4.9305532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 4.8 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2434.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1217.244 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 243.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE 418 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.9088533 -0.9140772 -0.7876212 -0.7876212 -0.5434798 -0.3567292 0.2787566 0.4649225 0.4649225 0.4853609 0.5717222 0.5748837 0.5748837 0.5831344 0.5831344 0.6001562 0.6703421 0.6703421 0.7903718 1.0025312 1.2105412 1.2356187 1.4226948 1.4226948 1.6629917 1.6961296 1.9034486 1.9034486 1.9056406 1.9783986 2.5674553 2.5873143 2.5873143 2.6766960 2.6766960 2.8883109 2.8883109 3.0798000 3.0962468 3.2562646 3.2696979 3.3538012 3.4513113 3.4631663 3.5163882 3.7647190 3.8991986 3.8991986 4.1161498 4.1161498 4.1476877 4.1582727 4.2996063 4.4485586 4.4485586 4.4834452 4.4834452 4.6529449 4.8786363 4.8991630 4.8991630 4.9205431 4.9340551 4.9340551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2101.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1050.747 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 221.210 Mflops Seclr4(Backtransform (CPU)) : 0.010 265.327 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9119030 -0.8306603 -0.7714375 -0.7640502 -0.5207475 -0.4987690 0.3576089 0.3597520 0.3876629 0.4485269 0.4946534 0.5068788 0.5905177 0.5991158 0.6031653 0.6503994 0.6740763 0.7211626 0.7398320 1.0833503 1.0947496 1.1581799 1.4882291 1.5111771 1.5386431 1.6968242 1.8198899 1.8744102 2.3218409 2.4074657 2.4988457 2.5235658 2.6346828 2.6614824 2.7490614 2.9109088 2.9561551 3.2623252 3.2736130 3.3851306 3.4272643 3.4629989 3.5185169 3.5931561 3.5941503 3.6469251 3.6675109 3.7606557 3.7802521 3.8042666 3.9604245 4.0162270 4.1329262 4.1676370 4.1830915 4.3428747 4.4017490 4.4032145 4.5417119 4.5904756 4.6603686 4.7273151 4.7710322 4.8911426 4.9166242 4.9401154 4.9690905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.080 812.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 188.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 258.566 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE 402 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9111587 -0.8547932 -0.7819278 -0.7667464 -0.5107393 -0.4748388 0.3748577 0.3755784 0.4170821 0.4340277 0.4935632 0.5168131 0.5878498 0.5974354 0.6055571 0.6552481 0.6675419 0.6973174 0.7274428 1.0897379 1.1141868 1.2091584 1.4426235 1.4961790 1.5175230 1.6626118 1.8501864 1.9517397 2.2560475 2.3751560 2.4489327 2.5122346 2.6082485 2.6698423 2.7116776 2.8716051 2.9565984 3.1734035 3.2180610 3.3299771 3.4348668 3.4930703 3.5269603 3.5430409 3.6023912 3.6488397 3.7025187 3.7524078 3.7767853 3.8584276 3.9453576 4.0605746 4.2020184 4.2482498 4.2996420 4.3977143 4.4484491 4.5218775 4.6163400 4.6478514 4.8008210 4.8469578 4.8918274 4.9108187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2165.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 928.069 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 184.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 402 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9104131 -0.8748132 -0.7919203 -0.7699507 -0.5174467 -0.4363254 0.3898104 0.3940023 0.4223794 0.4451578 0.4908937 0.5256967 0.5851320 0.5940391 0.6045944 0.6345751 0.6801002 0.6929196 0.7178903 1.0887837 1.1258293 1.2524712 1.4072177 1.4883423 1.5052782 1.6217263 1.9170289 2.0472056 2.2137910 2.2964076 2.3599319 2.4917135 2.5318523 2.6506975 2.7323001 2.8209338 3.0307951 3.1002562 3.1626830 3.2526002 3.4253760 3.4406075 3.4589913 3.5275087 3.6381172 3.7013528 3.7756510 3.8206879 3.8517757 3.8825901 4.0108779 4.1162587 4.2434317 4.3459178 4.3825982 4.4324023 4.4924697 4.6051958 4.6745551 4.7446298 4.7644338 4.9197885 4.9563158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2197.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 941.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 187.062 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9098665 -0.8877518 -0.7990206 -0.7724124 -0.5224258 -0.4086015 0.4005403 0.4066735 0.4223589 0.4602603 0.4859124 0.5353715 0.5826648 0.5885841 0.6019415 0.6069701 0.6867074 0.7092311 0.7149414 1.0879563 1.1287586 1.2792603 1.3789517 1.4761105 1.4960330 1.6179863 2.0057238 2.1251543 2.1922913 2.2640478 2.2730285 2.3939445 2.4780515 2.6071762 2.7422320 2.8278204 3.0339057 3.0750996 3.1200945 3.2150976 3.4030589 3.4436663 3.4728306 3.5439995 3.6325562 3.7067648 3.7960011 3.8141980 3.9225254 3.9933738 4.1006027 4.1722177 4.2673345 4.3474167 4.4415475 4.4843194 4.5133192 4.6681221 4.6827963 4.7373194 4.8747543 4.9240187 4.9892318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 970.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 215.611 Mflops Seclr4(Backtransform (CPU)) : 0.020 131.090 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9096663 -0.8922044 -0.8015815 -0.7733247 -0.5242072 -0.3985276 0.4047218 0.4093263 0.4259670 0.4648853 0.4828817 0.5426724 0.5766927 0.5862096 0.5947666 0.6019537 0.6977803 0.7018997 0.7223994 1.0887954 1.1283429 1.2908300 1.3635468 1.4725753 1.4855196 1.6297842 2.0889289 2.0962542 2.2052357 2.2139233 2.3352599 2.3367638 2.3925965 2.5985404 2.7384280 2.8616925 2.9976704 3.0825433 3.0847932 3.2026490 3.3833090 3.4613186 3.5426854 3.5757977 3.6389163 3.6518059 3.7768753 3.8261407 3.9439643 4.0678439 4.0688095 4.1946790 4.3113196 4.3601845 4.4454043 4.5009067 4.5294531 4.6725241 4.6783759 4.8030605 4.8948110 4.9398481 4.9724285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 399 128 allocate hpanel 0.4 MB dimensions 399 128 allocate spanelus 0.4 MB dimensions 399 128 allocate slen 0.4 MB dimensions 399 128 allocate x2 0.4 MB dimensions 399 128 allocate legendre 5.1 MB dimensions 399 13 128 allocate al,bl (row) 0.1 MB dimensions 399 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 399 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 907.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 196.965 Mflops Seclr4(Backtransform (CPU)) : 0.010 254.722 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 399 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9108871 -0.8624002 -0.7817569 -0.7717555 -0.5081242 -0.4664891 0.3844834 0.3871589 0.4006885 0.4258718 0.5096379 0.5212887 0.5839535 0.6024865 0.6084023 0.6390266 0.6757080 0.7080390 0.7222035 1.0822404 1.1205404 1.2383410 1.4266103 1.4849709 1.4909358 1.7099119 1.8485346 1.9184367 2.2154439 2.3297020 2.4523331 2.5149260 2.6365854 2.6662865 2.7587491 2.8474003 2.9611398 3.1642947 3.1733591 3.3417016 3.4435824 3.4562936 3.5017616 3.5581353 3.6044383 3.6180840 3.6650268 3.7692512 3.8591358 3.9066551 4.0292237 4.1000755 4.1324244 4.2286870 4.2613688 4.3394450 4.4290558 4.6034257 4.6148446 4.6601153 4.7940272 4.8443125 4.9559251 4.9579705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1090.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1090.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 202.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9102150 -0.8762802 -0.7967736 -0.7747471 -0.5040117 -0.4398489 0.3792205 0.4039711 0.4075787 0.4487670 0.5078653 0.5322418 0.5819629 0.5980375 0.6093670 0.6353626 0.6792514 0.6995764 0.7108375 1.0782701 1.1350483 1.2829194 1.3833963 1.4723888 1.4944078 1.6911173 1.8807494 1.9945780 2.1717962 2.2501861 2.3600703 2.5108424 2.5685481 2.6447278 2.7897101 2.8846372 3.0116706 3.0569816 3.1065753 3.2670989 3.3965921 3.4579538 3.5152427 3.5308408 3.6295407 3.6811704 3.7138596 3.8111845 3.8824022 4.0162554 4.0572523 4.1597591 4.1857234 4.2247226 4.3077707 4.4005362 4.4991865 4.5546245 4.6603711 4.7648901 4.8670106 4.9813183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2181.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1090.847 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 207.780 Mflops Seclr4(Backtransform (CPU)) : 0.010 251.734 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9096686 -0.8838074 -0.8128061 -0.7769592 -0.4984007 -0.4194274 0.3740514 0.4132290 0.4262675 0.4643798 0.5002544 0.5439536 0.5817579 0.5914311 0.6068048 0.6275800 0.6625086 0.6988152 0.7257105 1.0770178 1.1425648 1.2984385 1.3611260 1.4610107 1.5175774 1.6662519 1.9496425 2.0558734 2.1485357 2.2097641 2.2671232 2.4529693 2.5217313 2.5867360 2.7614080 2.9403827 2.9875177 3.0410351 3.1337349 3.2383805 3.3551608 3.4226834 3.4694814 3.5869773 3.6709674 3.7293657 3.7460512 3.8913760 3.8951760 4.0273114 4.1067034 4.1494874 4.2400515 4.2844762 4.3619767 4.4779834 4.5472512 4.5514903 4.7002691 4.7464964 4.9205657 4.9414368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 407 128 allocate hpanel 0.4 MB dimensions 407 128 allocate spanelus 0.4 MB dimensions 407 128 allocate slen 0.4 MB dimensions 407 128 allocate x2 0.4 MB dimensions 407 128 allocate legendre 5.2 MB dimensions 407 13 128 allocate al,bl (row) 0.1 MB dimensions 407 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 407 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1123.652 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 209.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 128.378 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9093950 -0.8847803 -0.8248330 -0.7773308 -0.4928246 -0.4110982 0.3783174 0.4153510 0.4386754 0.4707020 0.4885008 0.5554956 0.5801460 0.5863037 0.6043326 0.6115366 0.6717178 0.6871905 0.7393155 1.0771463 1.1459529 1.2925723 1.3598547 1.4581421 1.5295283 1.6599005 2.0303419 2.0358260 2.1499700 2.1974777 2.2705080 2.3731286 2.4551211 2.5716368 2.7461240 2.9440203 2.9689783 3.0769021 3.0917138 3.2281523 3.3380991 3.4717478 3.5178400 3.6272073 3.6650785 3.7206948 3.7810263 3.8828215 3.9140713 4.0081625 4.0794398 4.1905839 4.2499734 4.2996319 4.4106073 4.5423840 4.5815082 4.6070478 4.6904749 4.7896416 4.8810325 4.9204692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2230.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1115.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 223.078 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 406 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9094680 -0.8810981 -0.8279850 -0.7757338 -0.4880306 -0.4181699 0.3882324 0.4103313 0.4367103 0.4689144 0.4816755 0.5534929 0.5801814 0.5885400 0.6063499 0.6137268 0.6715123 0.6865585 0.7354543 1.0739147 1.1470379 1.2955235 1.3608077 1.4636244 1.5304788 1.6562394 1.9531046 2.1109107 2.1592402 2.2049407 2.3175032 2.3646303 2.3961252 2.5888412 2.7687356 2.9238350 2.9636779 3.0512460 3.1314442 3.2241627 3.3459637 3.4853474 3.4894596 3.6180614 3.6744776 3.7313933 3.7793387 3.8891335 3.9202810 4.0091706 4.0661780 4.1703290 4.2438955 4.3139758 4.3830430 4.5286666 4.6072933 4.6477998 4.6649931 4.6960825 4.8855036 4.9461841 4.9926787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1115.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1115.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 217.637 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 406 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9098681 -0.8751319 -0.8195115 -0.7726916 -0.4851461 -0.4390048 0.4000415 0.4013413 0.4189692 0.4590048 0.4838832 0.5431848 0.5821522 0.5919873 0.6110913 0.6309392 0.6649331 0.6963170 0.7174084 1.0727489 1.1432101 1.2934336 1.3692697 1.4778374 1.5182377 1.6617396 1.8767682 2.1108876 2.1782886 2.2671473 2.2874353 2.4087358 2.4852085 2.6045306 2.8366717 2.8833377 2.9446170 3.0826077 3.1277396 3.2222780 3.3622319 3.4475909 3.5226212 3.5837211 3.6743781 3.7241534 3.7285597 3.8439245 3.8681033 4.0402537 4.0524141 4.1935140 4.2225343 4.3048070 4.3792247 4.4356574 4.5446978 4.5745046 4.6497348 4.7253033 4.8535369 4.8980602 4.9455945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2133.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1066.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 213.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9104870 -0.8667108 -0.8019496 -0.7692343 -0.4892518 -0.4638821 0.3895955 0.3957807 0.4148922 0.4405606 0.4886912 0.5315110 0.5846494 0.5947600 0.6106821 0.6440238 0.6771705 0.6871475 0.7151572 1.0797060 1.1319244 1.2585987 1.4005935 1.4982927 1.4993834 1.6730498 1.8377262 2.0381164 2.1959525 2.3456735 2.3502647 2.4618212 2.5805745 2.6255766 2.7903876 2.9103978 2.9405997 3.0852482 3.1414869 3.2581475 3.3941889 3.5457290 3.5471148 3.5677297 3.6225984 3.6439502 3.7140609 3.7448119 3.7778326 3.9979141 4.0469794 4.1494378 4.1910609 4.3031706 4.3073581 4.4399017 4.4937890 4.5295557 4.6121291 4.7930865 4.8005645 4.8632395 4.9367568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 399 128 allocate hpanel 0.4 MB dimensions 399 128 allocate spanelus 0.4 MB dimensions 399 128 allocate slen 0.4 MB dimensions 399 128 allocate x2 0.4 MB dimensions 399 128 allocate legendre 5.1 MB dimensions 399 13 128 allocate al,bl (row) 0.1 MB dimensions 399 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 399 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 907.446 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 206.573 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 399 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9098703 -0.8873175 -0.7916770 -0.7797933 -0.5171562 -0.4162251 0.3441178 0.4190963 0.4229363 0.4586372 0.5243595 0.5365799 0.5788073 0.6015033 0.6116657 0.6239971 0.6864213 0.6973935 0.7178948 1.0556808 1.1566651 1.3339468 1.3482948 1.4528274 1.4772578 1.7557744 1.8777825 1.9430308 2.1072411 2.1463694 2.4332556 2.5240672 2.5997777 2.6688352 2.7804332 2.8840349 2.9855707 3.0600806 3.1054713 3.2737999 3.3307940 3.3832095 3.4753679 3.5727850 3.6081240 3.7515329 3.7645763 3.8830073 3.9442001 4.0062379 4.0430023 4.0933739 4.1265647 4.2331670 4.3686213 4.4068756 4.5269819 4.6420312 4.6861643 4.7785674 4.9181481 4.9265781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1131.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 220.869 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9093974 -0.8911618 -0.8098922 -0.7820065 -0.5038282 -0.4047693 0.3349458 0.4289045 0.4419598 0.4710316 0.5183561 0.5488881 0.5796948 0.5946259 0.6096628 0.6295717 0.6574822 0.6853242 0.7435084 1.0562113 1.1653932 1.3075418 1.3503547 1.4444980 1.5285196 1.7398656 1.9100190 1.9651551 2.0786633 2.1270092 2.3450432 2.5091913 2.5451352 2.6133635 2.7340216 2.9134954 2.9900651 3.0947196 3.1749186 3.2242156 3.2921460 3.4380499 3.4558058 3.5386641 3.6149402 3.7630986 3.7857458 3.8477850 3.9638170 4.0597065 4.1198428 4.1603189 4.2372364 4.3362677 4.3621172 4.4054038 4.5253113 4.5548888 4.6791404 4.8399037 4.9356080 4.9646877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1131.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 232.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9091239 -0.8861503 -0.8314141 -0.7821525 -0.4846415 -0.4067238 0.3400854 0.4298012 0.4568038 0.4769137 0.5022918 0.5619168 0.5821642 0.5875713 0.6081324 0.6282410 0.6445471 0.6737226 0.7598870 1.0625494 1.1677820 1.2867843 1.3450393 1.4423739 1.5879246 1.7117538 1.9238103 1.9795255 2.0906955 2.1716083 2.2655549 2.4256145 2.5362830 2.5684673 2.6893493 2.8758128 2.9932046 3.1175519 3.2113516 3.2700468 3.3282441 3.4304143 3.5067746 3.5618402 3.6437128 3.7113813 3.7426625 3.8600919 3.9625471 4.0928549 4.1390566 4.1961438 4.2454847 4.3017700 4.4343118 4.4524333 4.5286680 4.6029187 4.7207237 4.7966811 4.8872506 4.9282634 4.9882026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1131.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 238.306 Mflops Seclr4(Backtransform (CPU)) : 0.010 262.181 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9091233 -0.8729902 -0.8500428 -0.7801232 -0.4652712 -0.4226969 0.3566022 0.4224346 0.4639986 0.4761871 0.4819975 0.5646875 0.5807301 0.5879945 0.6110761 0.6211615 0.6564628 0.6628168 0.7588916 1.0652521 1.1652642 1.2931876 1.3371282 1.4475097 1.6043951 1.6970895 1.8784604 2.0547231 2.1325908 2.1748421 2.2683836 2.3971213 2.4350693 2.5802573 2.7084282 2.8549507 2.9870534 3.0797170 3.2688830 3.2839658 3.3059409 3.4746119 3.5265453 3.5844921 3.6685878 3.6908475 3.7855927 3.8523301 3.9337685 4.0574443 4.1123125 4.1708176 4.2383792 4.2828673 4.4386083 4.5081305 4.5703227 4.6545853 4.6984622 4.7534842 4.8377197 4.8876105 4.9873864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 409 128 allocate hpanel 0.4 MB dimensions 409 128 allocate spanelus 0.4 MB dimensions 409 128 allocate slen 0.4 MB dimensions 409 128 allocate x2 0.4 MB dimensions 409 128 allocate legendre 5.2 MB dimensions 409 13 128 allocate al,bl (row) 0.1 MB dimensions 409 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 409 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1140.299 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1140.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 240.063 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 409 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9093958 -0.8690285 -0.8460317 -0.7765807 -0.4510309 -0.4488818 0.3783664 0.4118182 0.4459488 0.4706631 0.4785169 0.5557058 0.5808621 0.5903465 0.6151769 0.6253256 0.6562801 0.6753352 0.7414473 1.0657209 1.1569584 1.3092138 1.3401930 1.4604320 1.5634162 1.6931981 1.8548652 2.1077090 2.1679307 2.1984771 2.3096043 2.3488888 2.4323004 2.5833447 2.7883947 2.8648104 2.9589861 3.0642355 3.2464056 3.2609375 3.3008730 3.4429731 3.5212007 3.5556165 3.7025286 3.7163847 3.8384202 3.8664808 3.9381560 3.9658980 4.1366120 4.1860738 4.2099744 4.2515838 4.4025680 4.4738664 4.5555827 4.5941717 4.6953433 4.8120801 4.8142039 4.8646315 4.9595922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1066.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1600.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 224.561 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9091254 -0.9029140 -0.7987063 -0.7856935 -0.5235782 -0.3800314 0.3042837 0.4462328 0.4547662 0.4782421 0.5372901 0.5548903 0.5780266 0.5962163 0.6044002 0.6169472 0.6645506 0.6759846 0.7647946 1.0298941 1.1894084 1.2741883 1.3879286 1.4320581 1.5472682 1.8003493 1.8761292 1.8990914 2.0177158 2.0421849 2.4414409 2.5438939 2.5725140 2.6537344 2.6989747 2.8789980 3.0074504 3.0578078 3.1786517 3.2362953 3.2927820 3.3293083 3.4464120 3.5300315 3.6174783 3.6798158 3.8925791 3.9378593 3.9876628 4.0626589 4.0993124 4.1866121 4.2185222 4.3411378 4.3575455 4.5278688 4.5896959 4.6240417 4.6862324 4.8532667 4.8747530 4.9489870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2197.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1098.988 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 399.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.985 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9089252 -0.8986271 -0.8174954 -0.7862009 -0.5045398 -0.3836087 0.3081559 0.4456618 0.4667992 0.4818527 0.5237106 0.5691227 0.5821698 0.5890489 0.6009100 0.6235244 0.6436159 0.6673220 0.7785665 1.0409644 1.1895988 1.2591795 1.3642143 1.4309755 1.6379252 1.7752652 1.8125783 1.9314265 2.0333882 2.0968314 2.3538850 2.4897099 2.5762517 2.6020607 2.6401933 2.8427906 3.0356135 3.1662766 3.2020381 3.2689146 3.2976863 3.4036610 3.4295538 3.5450538 3.5652151 3.6549398 3.8280699 3.9261051 4.0248353 4.0897028 4.1670883 4.2406514 4.2450181 4.2920865 4.4219443 4.4805967 4.5719190 4.6156677 4.7481718 4.7886398 4.8352968 4.9390597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1131.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 238.306 Mflops Seclr4(Backtransform (CPU)) : 0.010 262.181 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9089245 -0.8856744 -0.8393491 -0.7840371 -0.4799891 -0.4016466 0.3273577 0.4359920 0.4725621 0.4810423 0.4999373 0.5729592 0.5816335 0.5866708 0.6074775 0.6287786 0.6368100 0.6602847 0.7759320 1.0555238 1.1807361 1.2707682 1.3410995 1.4357275 1.6674206 1.7359660 1.8090428 1.9906199 2.0734262 2.1576096 2.2724704 2.4271862 2.5252789 2.5910493 2.6382364 2.8305452 3.0229780 3.1154573 3.2274079 3.3254246 3.3788733 3.4588234 3.5329467 3.5488256 3.5814985 3.6463076 3.6938301 3.8866393 4.0588021 4.0815656 4.1167215 4.1659888 4.2600556 4.3841649 4.4148112 4.4985499 4.5463841 4.6828808 4.6969402 4.7634046 4.7690063 4.9381869 4.9751401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2133.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1280.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 237.037 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE 400 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9088526 -0.9082003 -0.8012327 -0.7878473 -0.5258910 -0.3666841 0.2894997 0.4573197 0.4679006 0.4843968 0.5436350 0.5773408 0.5827983 0.5839678 0.5911986 0.6098696 0.6565014 0.6682693 0.7878809 1.0197783 1.2032422 1.2417071 1.3929193 1.4257181 1.6925054 1.7076247 1.8240740 1.9067755 1.9987279 2.0234814 2.4526720 2.5535456 2.5693663 2.6475833 2.6498483 2.8444678 2.9970069 3.1410810 3.1793293 3.2680855 3.2842635 3.3097621 3.4342159 3.5044548 3.5147135 3.7206203 3.9292285 3.9347931 4.0281016 4.0952732 4.1476377 4.2357506 4.2808987 4.3317648 4.4223957 4.4756413 4.5392394 4.7340233 4.7805939 4.8239801 4.8275170 4.8849349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2230.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1115.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 254.946 Mflops Seclr4(Backtransform (CPU)) : 0.010 259.617 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9096695 -0.8803397 -0.8174106 -0.7778539 -0.4862227 -0.4300919 0.3660443 0.4122874 0.4301819 0.4638888 0.5026802 0.5453846 0.5805438 0.5943110 0.6132325 0.6309658 0.6626793 0.6893989 0.7269879 1.0723196 1.1463174 1.3170801 1.3426838 1.4610110 1.5213244 1.7112821 1.8690445 2.0391990 2.1374534 2.2147569 2.3048546 2.4593323 2.5191270 2.5749776 2.8066553 2.9455718 2.9909337 3.0403831 3.1253514 3.2205880 3.3984796 3.4370985 3.4926815 3.5580546 3.6178822 3.7524937 3.7608494 3.8360556 3.8878478 4.0274221 4.1080769 4.1760113 4.2721329 4.2921261 4.3667184 4.4316469 4.4837390 4.5143302 4.6081494 4.8858976 4.9100344 4.9309025 4.9878231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 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) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1131.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 251.546 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9092697 -0.8783514 -0.8368861 -0.7808090 -0.4699005 -0.4255094 0.3608668 0.4144458 0.4520630 0.4734283 0.4948203 0.5570728 0.5807059 0.5905305 0.6101582 0.6261467 0.6522892 0.6756698 0.7492457 1.0742636 1.1524864 1.3058787 1.3334331 1.4504983 1.5706721 1.7037790 1.9045964 2.0225297 2.1252149 2.2241622 2.2589964 2.4390860 2.4427559 2.5390283 2.7270234 2.9497851 2.9528901 3.1025555 3.1862568 3.2896368 3.3861119 3.4116276 3.4554439 3.5601549 3.6835694 3.7568279 3.7892460 3.8076321 3.9281423 4.0705280 4.1184726 4.1386357 4.2553358 4.2750249 4.4519928 4.4781027 4.5439499 4.5645719 4.6569975 4.8429818 4.8735461 4.9220594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 414 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 414 128 allocate hpanel 0.4 MB dimensions 414 128 allocate spanelus 0.4 MB dimensions 414 128 allocate slen 0.4 MB dimensions 414 128 allocate x2 0.4 MB dimensions 414 128 allocate legendre 5.3 MB dimensions 414 13 128 allocate al,bl (row) 0.1 MB dimensions 414 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 414 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) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2365.265 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1182.632 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 255.704 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 414 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9091234 -0.8751131 -0.8463962 -0.7819777 -0.4632144 -0.4244402 0.3603306 0.4138939 0.4638238 0.4758954 0.4888671 0.5644210 0.5803709 0.5876921 0.6064829 0.6204622 0.6568320 0.6671620 0.7582541 1.0770123 1.1544797 1.2940453 1.3330460 1.4467816 1.5979500 1.6927706 1.9622016 1.9707808 2.1501674 2.1657159 2.2973883 2.3990830 2.4297588 2.5301937 2.6928987 2.9363632 2.9369036 3.1417561 3.2035906 3.2957018 3.3839740 3.4127388 3.4860156 3.6431055 3.6579674 3.7263978 3.7785558 3.7882410 3.9178776 4.0372835 4.1661200 4.1822321 4.2238331 4.2320811 4.4802300 4.5297645 4.5864386 4.6301551 4.6781631 4.8023941 4.8665446 4.9004843 4.9666285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 412 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 412 128 allocate hpanel 0.4 MB dimensions 412 128 allocate spanelus 0.4 MB dimensions 412 128 allocate slen 0.4 MB dimensions 412 128 allocate x2 0.4 MB dimensions 412 128 allocate legendre 5.2 MB dimensions 412 13 128 allocate al,bl (row) 0.1 MB dimensions 412 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 412 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) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2331.151 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1165.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 259.017 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE 412 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9090710 -0.8884276 -0.8279753 -0.7853596 -0.4848500 -0.4045485 0.3303333 0.4286876 0.4627644 0.4780847 0.5122076 0.5613038 0.5805502 0.5923149 0.6061922 0.6285031 0.6444499 0.6690756 0.7649226 1.0624805 1.1688416 1.2857541 1.3396112 1.4386074 1.5996961 1.7545569 1.8964387 1.9185424 2.0732352 2.1760301 2.2903392 2.4950840 2.5000474 2.5454216 2.6600793 2.8825413 3.0392032 3.1792780 3.2342864 3.2527300 3.3212624 3.3907495 3.4646072 3.5794119 3.5969850 3.6884697 3.7936437 3.8316034 4.0238346 4.0834685 4.0849980 4.1369467 4.3327869 4.3550324 4.4247375 4.4896118 4.5241878 4.5591722 4.6072403 4.8677356 4.9133551 4.9365108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1131.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 251.546 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9089244 -0.8777504 -0.8480203 -0.7864925 -0.4615708 -0.4170878 0.3371833 0.4214477 0.4782732 0.4807582 0.4991711 0.5724999 0.5815853 0.5885748 0.6018903 0.6244286 0.6437290 0.6588431 0.7746460 1.0736251 1.1663041 1.2823182 1.3195220 1.4369110 1.6634351 1.7361484 1.8767692 1.9225983 2.1049828 2.2031493 2.2453738 2.4487636 2.4882155 2.5189169 2.6008291 2.8790479 2.9907409 3.2103465 3.2852205 3.3548554 3.3690348 3.4179691 3.4994626 3.5805909 3.6101850 3.6461829 3.7085841 3.7772479 4.0159119 4.0435490 4.1155824 4.1770238 4.2748020 4.3865172 4.4649735 4.5327665 4.5760341 4.6381593 4.6460099 4.7815023 4.8003271 4.9075784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 411 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 411 128 allocate hpanel 0.4 MB dimensions 411 128 allocate spanelus 0.4 MB dimensions 411 128 allocate slen 0.4 MB dimensions 411 128 allocate x2 0.4 MB dimensions 411 128 allocate legendre 5.2 MB dimensions 411 13 128 allocate al,bl (row) 0.1 MB dimensions 411 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 411 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.060 1157.109 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 272.261 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE 411 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9089972 -0.8661131 -0.8595987 -0.7846522 -0.4403939 -0.4403770 0.3492975 0.4151073 0.4764038 0.4803052 0.4889673 0.5680810 0.5811159 0.5893626 0.6076413 0.6219844 0.6515787 0.6562355 0.7683593 1.0769099 1.1601424 1.3018815 1.3080776 1.4409891 1.6422438 1.7268556 1.8702316 1.9699823 2.1480306 2.1635027 2.2785548 2.4352568 2.4370809 2.5168745 2.6372590 2.9024444 2.9589748 3.1699328 3.3044999 3.3432098 3.4045003 3.4396797 3.4557629 3.5279752 3.6798913 3.6944952 3.7397421 3.7493078 3.9951043 4.0605638 4.1120560 4.1335200 4.2349288 4.3912779 4.4860256 4.4976164 4.5601626 4.6032959 4.6757037 4.8036539 4.8054533 4.9862453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2197.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1318.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 266.421 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.985 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 404 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9088518 -0.8910560 -0.8317038 -0.7883014 -0.4844994 -0.3949599 0.3170407 0.4349349 0.4770478 0.4824993 0.5155516 0.5820455 0.5822515 0.5860221 0.5913002 0.6319924 0.6322555 0.6616773 0.7827653 1.0576710 1.1815236 1.2605488 1.3397227 1.4317894 1.6945105 1.7730363 1.7975528 1.9067964 2.0569544 2.1653569 2.2884433 2.5019861 2.5371027 2.5508321 2.5606674 2.8458590 3.0744074 3.2046320 3.2486623 3.3076258 3.3549495 3.3839717 3.4474631 3.5636386 3.5947015 3.6865428 3.7028797 3.8420422 3.9782260 4.1006593 4.1538797 4.2334726 4.2922408 4.3626108 4.4017142 4.5370630 4.6120554 4.6183713 4.7275541 4.7448790 4.8145650 4.8235437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 410 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 410 128 allocate hpanel 0.4 MB dimensions 410 128 allocate spanelus 0.4 MB dimensions 410 128 allocate slen 0.4 MB dimensions 410 128 allocate x2 0.4 MB dimensions 410 128 allocate legendre 5.2 MB dimensions 410 13 128 allocate al,bl (row) 0.1 MB dimensions 410 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 410 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1148.683 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1378.420 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 306.316 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 410 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9088513 -0.8643168 -0.8643168 -0.7885272 -0.4368472 -0.4368472 0.3378803 0.4159877 0.4815847 0.4928974 0.4928974 0.5817255 0.5847145 0.5888135 0.5888135 0.6216392 0.6497929 0.6497929 0.7801399 1.0826534 1.1630861 1.2932948 1.2932948 1.4348413 1.7045082 1.7478206 1.8753957 1.8753957 2.1519066 2.1519066 2.2582667 2.4703887 2.4975995 2.4975995 2.5223606 2.9168527 2.9347267 3.3063199 3.3063199 3.3547734 3.4405011 3.4405011 3.5365156 3.5365156 3.6088900 3.6313333 3.6622392 3.6622581 4.0155655 4.0791114 4.0791114 4.1575116 4.3366092 4.4364870 4.4364870 4.5933844 4.6324244 4.6406702 4.6406702 4.7249393 4.7796725 4.8828008 4.8828008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 0.9 (INIT = 0.3 + K-POINTS = 0.6) > SUM OF WALL CLOCK TIMES: 0.4 (INIT = 0.3 + K-POINTS = 0.1) Maximum WALL clock time: 8.25946688652039 Maximum CPU time: 84.3400000000000