alpha-Ce 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 1 -0.10970 0.10970 0.10970 0.10970 -0.10970 0.10970 0.10970 0.10970 -0.10970 0.00000 4.55802 4.55802 4.55802 0.00000 4.55802 4.55802 4.55802 0.00000 :E0_0001: E( 0)= -1.7450 E(BOTTOM)= -2.170 E(TOP)= -1.320 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.4100 E(BOTTOM)= -1.100 E(TOP)= 0.280 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6900 E(BOTTOM)= 0.690 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4500 E(BOTTOM)= 0.450 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.157479E+00 -0.225059E+00 -0.361742E+00 -0.499010E+00 0.223523E+00 4 4 4 1 -0.205078E+00 0.288896E+00 0.276615E+00 0.390567E+00 0.132277E+00 3 3 3 2 0.457768E+00 -0.312468E-02 -0.138188E+00 -0.348604E+00 0.315634E-01 2 2 2 3 0.233335E+00 -0.380199E-02 -0.645097E+00 -0.675380E+00 0.976663E+00 0 0 0 4 0.772237E+00 0.103294E+01 -0.485760E-01 -0.272164E+00 0.303066E-02 0 0 0 5 0.869595E+00 0.157190E+01 -0.342705E-01 -0.245935E+00 0.121521E-02 0 0 0 6 0.949303E+00 0.213328E+01 -0.266551E-01 -0.228432E+00 0.632364E-03 0 0 0 7 0.101977E+01 0.272596E+01 -0.217323E-01 -0.214973E+00 0.372199E-03 0 0 0 8 0.108414E+01 0.335160E+01 -0.182508E-01 -0.203980E+00 0.236562E-03 0 0 0 9 0.114402E+01 0.401002E+01 -0.156513E-01 -0.194687E+00 0.158732E-03 0 0 0 10 0.120037E+01 0.470044E+01 -0.136367E-01 -0.186653E+00 0.110977E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.454147E+00 -0.526378E+00 0.565724E+00 0.387322E+00 0 5 0 1 0.646785E-02 0.522765E+00 0.960101E+00 0.101647E+00 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.97947 0.42640 0.00000 LO COEFFICIENT: l,A,B,C 0 0.81309 0.00000 0.28195 LO COEFFICIENT: l,A,B,C 1 0.96552 0.71582 0.00000 LO COEFFICIENT: l,A,B,C 1 0.03061 0.00000 0.97057 LO COEFFICIENT: l,A,B,C 2 0.86182 2.85492 0.00000 LO COEFFICIENT: l,A,B,C 3 0.94165 0.34060 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 CPTIME ATPAR = 0.0 R-MT= 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.3455809 ONE/UNIT CELL VOLUME= 0.528008652E-02 LATTICE CONSTANTS ARE: 9.11604 9.11604 9.11604 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.06699 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.03203 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.03203 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.03203 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.03203 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.03203 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.03203 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.03203 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.03203 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00759 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.00759 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00759 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00759 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00759 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.00759 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01892 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01892 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01892 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01892 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01892 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01892 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01892 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01892 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01892 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01892 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01892 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01892 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00424 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00424 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00424 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00424 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00424 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00424 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00424 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00424 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00424 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00424 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00424 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00424 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00424 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00424 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00424 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00424 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00424 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00424 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00424 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00424 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00424 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00424 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00424 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00424 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00128 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00128 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00128 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00128 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00128 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00128 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00128 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00128 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00758 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00758 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00758 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00758 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00758 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00758 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00661 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00661 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00661 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00661 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00661 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00661 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00661 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00661 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00661 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00661 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00661 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00661 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00661 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00661 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00661 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00661 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00661 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00661 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00661 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00661 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00661 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00661 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00661 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00661 K= 0 -2 -4 IND=24 Matrix size 85 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 85 128 allocate hpanel 0.1 MB dimensions 85 128 allocate spanelus 0.1 MB dimensions 85 128 allocate slen 0.1 MB dimensions 85 128 allocate x2 0.1 MB dimensions 85 128 allocate legendre 1.1 MB dimensions 85 13 128 allocate al,bl (row) 0.0 MB dimensions 85 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 85 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 85 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -1.7400867 -0.3749229 -0.3749229 -0.3749229 0.5778882 0.8169480 0.8570409 0.8570409 0.8570409 0.9107643 0.9107643 0.9107643 0.9254179 0.9254179 0.9254179 1.1617368 1.1617368 1.6025686 1.8771426 1.8771426 1.8771426 1.9370089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 73.516 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 82 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.7380150 -0.3893117 -0.3763081 -0.3763081 0.5991373 0.8089774 0.8569220 0.8604958 0.8604958 0.8943194 0.8943194 0.9109138 0.9279064 0.9499630 0.9499630 1.1559408 1.1559408 1.6343429 1.7840270 1.9128658 1.9128658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 73.516 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 82 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.7323850 -0.4271255 -0.3807344 -0.3807344 0.6477391 0.7990679 0.8505537 0.8625352 0.8625352 0.8808479 0.8808479 0.9113423 0.9357599 0.9769131 0.9769131 1.1495414 1.1495414 1.6628427 1.7592876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 85 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 85 128 allocate hpanel 0.1 MB dimensions 85 128 allocate spanelus 0.1 MB dimensions 85 128 allocate slen 0.1 MB dimensions 85 128 allocate x2 0.1 MB dimensions 85 128 allocate legendre 1.1 MB dimensions 85 13 128 allocate al,bl (row) 0.0 MB dimensions 85 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 85 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 85 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.7244878 -0.4746856 -0.3865737 -0.3865737 0.6759959 0.8212585 0.8416438 0.8659091 0.8659091 0.8733390 0.8733390 0.9119976 0.9568624 0.9759242 0.9759242 1.1813684 1.1813684 1.6056571 1.8925007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 94 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 94 128 allocate hpanel 0.1 MB dimensions 94 128 allocate spanelus 0.1 MB dimensions 94 128 allocate slen 0.1 MB dimensions 94 128 allocate x2 0.1 MB dimensions 94 128 allocate legendre 1.2 MB dimensions 94 13 128 allocate al,bl (row) 0.0 MB dimensions 94 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 94 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 94 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.7163759 -0.5186298 -0.3926307 -0.3926307 0.6694588 0.8306196 0.8602161 0.8602161 0.8606270 0.8737835 0.8737835 0.9118406 0.9514509 0.9514509 1.0144321 1.2476145 1.2476145 1.5687643 1.9794931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 93 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -1.7102195 -0.5484639 -0.3967458 -0.3967458 0.6582798 0.8243623 0.8585917 0.8585917 0.8784640 0.8844923 0.8844923 0.9121321 0.9239181 0.9239181 1.0962012 1.3213576 1.3213576 1.5662427 1.8348184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 90 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -1.7079049 -0.5588291 -0.3981295 -0.3981295 0.6539008 0.8218284 0.8590688 0.8590688 0.8823502 0.9014480 0.9014480 0.9037726 0.9037726 0.9122390 1.1351333 1.3566434 1.3566434 1.5846809 1.7500761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 84 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 84 128 allocate hpanel 0.1 MB dimensions 84 128 allocate spanelus 0.1 MB dimensions 84 128 allocate slen 0.1 MB dimensions 84 128 allocate x2 0.1 MB dimensions 84 128 allocate legendre 1.1 MB dimensions 84 13 128 allocate al,bl (row) 0.0 MB dimensions 84 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 84 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 84 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.7373654 -0.3890007 -0.3797105 -0.3797105 0.6064216 0.8047433 0.8541123 0.8591056 0.8591056 0.8938130 0.8938130 0.9067585 0.9189826 0.9617000 0.9617000 1.1283713 1.1745729 1.6459674 1.8035447 1.8944322 1.8944322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 82 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 82 128 allocate hpanel 0.1 MB dimensions 82 128 allocate spanelus 0.1 MB dimensions 82 128 allocate slen 0.1 MB dimensions 82 128 allocate x2 0.1 MB dimensions 82 128 allocate legendre 1.0 MB dimensions 82 13 128 allocate al,bl (row) 0.0 MB dimensions 82 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 82 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 82 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7329053 -0.4171259 -0.3851496 -0.3825530 0.6480269 0.7904703 0.8471970 0.8637659 0.8643301 0.8833769 0.8842895 0.9058539 0.9208587 0.9898279 0.9902916 1.1038114 1.1867216 1.7027004 1.7551500 1.9456141 1.9778589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 87 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 87 128 allocate hpanel 0.1 MB dimensions 87 128 allocate spanelus 0.1 MB dimensions 87 128 allocate slen 0.1 MB dimensions 87 128 allocate x2 0.1 MB dimensions 87 128 allocate legendre 1.1 MB dimensions 87 13 128 allocate al,bl (row) 0.0 MB dimensions 87 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 87 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 87 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7257655 -0.4604329 -0.3918281 -0.3877058 0.6884866 0.7947334 0.8360415 0.8666198 0.8669556 0.8751323 0.8756508 0.9056446 0.9319683 0.9879133 1.0012223 1.1295825 1.2144395 1.6578191 1.8545582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 89 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 89 128 allocate hpanel 0.1 MB dimensions 89 128 allocate spanelus 0.1 MB dimensions 89 128 allocate slen 0.1 MB dimensions 89 128 allocate x2 0.1 MB dimensions 89 128 allocate legendre 1.1 MB dimensions 89 13 128 allocate al,bl (row) 0.0 MB dimensions 89 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 89 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 89 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7176756 -0.5041870 -0.3974737 -0.3947799 0.6891341 0.8233726 0.8362879 0.8647204 0.8702889 0.8746687 0.8757245 0.9054125 0.9584531 0.9668075 0.9858934 1.2087853 1.2743844 1.6115842 1.9849761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 93 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7108423 -0.5377522 -0.4020246 -0.4010626 0.6781361 0.8130026 0.8533022 0.8603553 0.8746720 0.8798839 0.8834923 0.9023479 0.9309249 0.9623915 1.0363567 1.3029973 1.3369207 1.5960544 1.8562966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 92 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 92 128 allocate hpanel 0.1 MB dimensions 92 128 allocate spanelus 0.1 MB dimensions 92 128 allocate slen 0.1 MB dimensions 92 128 allocate x2 0.1 MB dimensions 92 128 allocate legendre 1.2 MB dimensions 92 13 128 allocate al,bl (row) 0.0 MB dimensions 92 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 92 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 92 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7072315 -0.5542319 -0.4070917 -0.4012640 0.6722096 0.8073558 0.8572628 0.8586493 0.8799376 0.8871365 0.8967251 0.8986108 0.9104586 0.9468123 1.0938959 1.3583738 1.3793932 1.6189577 1.7323978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 93 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7080046 -0.5508205 -0.4091181 -0.3983158 0.6744421 0.8088883 0.8573210 0.8584797 0.8796350 0.8822575 0.8935060 0.9014499 0.9156809 0.9473596 1.0842125 1.3113690 1.3988008 1.6089582 1.7624592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 91 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 91 128 allocate hpanel 0.1 MB dimensions 91 128 allocate spanelus 0.1 MB dimensions 91 128 allocate slen 0.1 MB dimensions 91 128 allocate x2 0.1 MB dimensions 91 128 allocate legendre 1.2 MB dimensions 91 13 128 allocate al,bl (row) 0.0 MB dimensions 91 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 91 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 91 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7128716 -0.5277514 -0.4071421 -0.3928581 0.6842578 0.8169707 0.8545831 0.8614016 0.8732697 0.8737957 0.8840383 0.9056918 0.9396511 0.9645320 1.0179841 1.2286460 1.3529620 1.5986837 1.9001482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 88 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 88 128 allocate hpanel 0.1 MB dimensions 88 128 allocate spanelus 0.1 MB dimensions 88 128 allocate slen 0.1 MB dimensions 88 128 allocate x2 0.1 MB dimensions 88 128 allocate legendre 1.1 MB dimensions 88 13 128 allocate al,bl (row) 0.0 MB dimensions 88 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 88 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 90.863 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 88 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7203931 -0.4901819 -0.4018457 -0.3861314 0.6951961 0.8233864 0.8320855 0.8634708 0.8692584 0.8696581 0.8770206 0.9073417 0.9501501 0.9714712 0.9909070 1.1487439 1.2732313 1.6253878 1.9420103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 84 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 84 128 allocate hpanel 0.1 MB dimensions 84 128 allocate spanelus 0.1 MB dimensions 84 128 allocate slen 0.1 MB dimensions 84 128 allocate x2 0.1 MB dimensions 84 128 allocate legendre 1.1 MB dimensions 84 13 128 allocate al,bl (row) 0.0 MB dimensions 84 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 84 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 84 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7283880 -0.4459602 -0.3939216 -0.3802495 0.6802075 0.7914493 0.8421007 0.8625693 0.8678237 0.8740150 0.8804213 0.9085268 0.9306185 0.9843232 1.0026490 1.1045864 1.2068934 1.6767362 1.7971371 1.9957126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 83 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 83 128 allocate hpanel 0.1 MB dimensions 83 128 allocate spanelus 0.1 MB dimensions 83 128 allocate slen 0.1 MB dimensions 83 128 allocate x2 0.1 MB dimensions 83 128 allocate legendre 1.1 MB dimensions 83 13 128 allocate al,bl (row) 0.0 MB dimensions 83 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 83 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 83 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.7347968 -0.4082580 -0.3847841 -0.3766324 0.6309315 0.7981083 0.8517740 0.8605295 0.8613583 0.8838133 0.8875975 0.9092249 0.9260411 0.9732266 0.9746109 1.1224443 1.1723752 1.6832477 1.7444790 1.9146823 1.9953937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 84 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 84 128 allocate hpanel 0.1 MB dimensions 84 128 allocate spanelus 0.1 MB dimensions 84 128 allocate slen 0.1 MB dimensions 84 128 allocate x2 0.1 MB dimensions 84 128 allocate legendre 1.1 MB dimensions 84 13 128 allocate al,bl (row) 0.0 MB dimensions 84 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 84 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 79.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 84 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.7298508 -0.4251384 -0.3924331 -0.3924331 0.6749458 0.7709230 0.8403419 0.8647782 0.8647782 0.8836080 0.8836080 0.8973918 0.9087168 1.0277803 1.0277803 1.0607102 1.2093988 1.7639696 1.7949001 1.9425904 1.9425904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 86 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 86 128 allocate hpanel 0.1 MB dimensions 86 128 allocate spanelus 0.1 MB dimensions 86 128 allocate slen 0.1 MB dimensions 86 128 allocate x2 0.1 MB dimensions 86 128 allocate legendre 1.1 MB dimensions 86 13 128 allocate al,bl (row) 0.0 MB dimensions 86 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 86 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 84.807 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 86 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7238834 -0.4555324 -0.4000497 -0.3990568 0.7101012 0.7560556 0.8323847 0.8699162 0.8707177 0.8780294 0.8799740 0.8952840 0.9093859 1.0101174 1.0565434 1.1059847 1.2393697 1.7620374 1.8611297 1.9997156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 89 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 89 128 allocate hpanel 0.1 MB dimensions 89 128 allocate spanelus 0.1 MB dimensions 89 128 allocate slen 0.1 MB dimensions 89 128 allocate x2 0.1 MB dimensions 89 128 allocate legendre 1.1 MB dimensions 89 13 128 allocate al,bl (row) 0.0 MB dimensions 89 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 89 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 89 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7165347 -0.4925583 -0.4079613 -0.4063751 0.7130127 0.7801307 0.8236009 0.8688435 0.8741790 0.8759295 0.8786089 0.8961068 0.9204830 0.9758662 1.0533754 1.2058029 1.2946766 1.7114798 1.9891264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 90 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7096966 -0.5235432 -0.4188825 -0.4098338 0.7052972 0.7940828 0.8325171 0.8636049 0.8764098 0.8775117 0.8859979 0.8954971 0.9322888 0.9747319 1.0313261 1.3256057 1.3530550 1.6781874 1.8643918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 89 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 89 128 allocate hpanel 0.1 MB dimensions 89 128 allocate spanelus 0.1 MB dimensions 89 128 allocate slen 0.1 MB dimensions 89 128 allocate x2 0.1 MB dimensions 89 128 allocate legendre 1.1 MB dimensions 89 13 128 allocate al,bl (row) 0.0 MB dimensions 89 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 89 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 89 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7053214 -0.5417082 -0.4288859 -0.4093383 0.7052999 0.7864141 0.8502411 0.8607311 0.8780751 0.8794670 0.8954255 0.8977131 0.9185419 1.0098585 1.0188630 1.3661474 1.4304738 1.6746125 1.7401524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 91 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 91 128 allocate hpanel 0.1 MB dimensions 91 128 allocate spanelus 0.1 MB dimensions 91 128 allocate slen 0.1 MB dimensions 91 128 allocate x2 0.1 MB dimensions 91 128 allocate legendre 1.2 MB dimensions 91 13 128 allocate al,bl (row) 0.0 MB dimensions 91 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 91 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 91 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7047459 -0.5433861 -0.4355411 -0.4051844 0.7139703 0.7828647 0.8549395 0.8604144 0.8762125 0.8791494 0.9008526 0.9014165 0.9108654 0.9997618 1.0320296 1.3108057 1.4738530 1.6747305 1.7416497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 89 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 89 128 allocate hpanel 0.1 MB dimensions 89 128 allocate spanelus 0.1 MB dimensions 89 128 allocate slen 0.1 MB dimensions 89 128 allocate x2 0.1 MB dimensions 89 128 allocate legendre 1.1 MB dimensions 89 13 128 allocate al,bl (row) 0.0 MB dimensions 89 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 89 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 89 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7081233 -0.5288381 -0.4357677 -0.3982628 0.7286453 0.7894632 0.8521474 0.8611925 0.8733663 0.8804026 0.8939360 0.9013927 0.9254673 0.9908199 1.0053136 1.2221600 1.4667746 1.6842663 1.8025174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 88 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 88 128 allocate hpanel 0.1 MB dimensions 88 128 allocate spanelus 0.1 MB dimensions 88 128 allocate slen 0.1 MB dimensions 88 128 allocate x2 0.1 MB dimensions 88 128 allocate legendre 1.1 MB dimensions 88 13 128 allocate al,bl (row) 0.0 MB dimensions 88 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 88 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 90.863 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 88 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7144483 -0.5023815 -0.4287184 -0.3904696 0.7441148 0.8036671 0.8232403 0.8630312 0.8677751 0.8782383 0.8844909 0.9032220 0.9338798 0.9555748 1.0267843 1.1321110 1.3934395 1.7041279 1.9234904 1.9631727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 87 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 87 128 allocate hpanel 0.1 MB dimensions 87 128 allocate spanelus 0.1 MB dimensions 87 128 allocate slen 0.1 MB dimensions 87 128 allocate x2 0.1 MB dimensions 87 128 allocate legendre 1.1 MB dimensions 87 13 128 allocate al,bl (row) 0.0 MB dimensions 87 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 87 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 87.800 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 87 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.7218711 -0.4720055 -0.4136146 -0.3838752 0.7342711 0.7815755 0.8268204 0.8627500 0.8676790 0.8731926 0.8782623 0.9053245 0.9251606 0.9738650 1.0557324 1.0625641 1.2918209 1.7139613 1.8407509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 96 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 96 128 allocate hpanel 0.1 MB dimensions 96 128 allocate spanelus 0.1 MB dimensions 96 128 allocate slen 0.1 MB dimensions 96 128 allocate x2 0.1 MB dimensions 96 128 allocate legendre 1.2 MB dimensions 96 13 128 allocate al,bl (row) 0.0 MB dimensions 96 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 96 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 21 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 96 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.7193743 -0.4697403 -0.4094308 -0.4094308 0.7088532 0.7257781 0.8449443 0.8699944 0.8699944 0.8779258 0.8779258 0.8809042 0.9002659 1.0360639 1.1156744 1.1156744 1.2561002 1.8474464 1.9335753 1.9903125 1.9903125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 92 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 92 128 allocate hpanel 0.1 MB dimensions 92 128 allocate spanelus 0.1 MB dimensions 92 128 allocate slen 0.1 MB dimensions 92 128 allocate x2 0.1 MB dimensions 92 128 allocate legendre 1.2 MB dimensions 92 13 128 allocate al,bl (row) 0.0 MB dimensions 92 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 92 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 92 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7131971 -0.4942607 -0.4189610 -0.4165911 0.6986755 0.7183512 0.8508256 0.8723251 0.8742211 0.8772931 0.8820745 0.8862484 0.9012249 1.0302746 1.1409480 1.2069201 1.3030277 1.8347148 1.9941941 1.9967000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 95 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 95 128 allocate hpanel 0.1 MB dimensions 95 128 allocate spanelus 0.1 MB dimensions 95 128 allocate slen 0.1 MB dimensions 95 128 allocate x2 0.1 MB dimensions 95 128 allocate legendre 1.2 MB dimensions 95 13 128 allocate al,bl (row) 0.0 MB dimensions 95 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 95 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 95 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7071155 -0.5166412 -0.4339208 -0.4207079 0.6881082 0.7419549 0.8436991 0.8662250 0.8744573 0.8782788 0.8860244 0.8891206 0.9062955 1.0163034 1.1241183 1.3406459 1.3632757 1.7654831 1.9008059 1.9610958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 107.248 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 93 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7027203 -0.5288955 -0.4513209 -0.4202938 0.6888442 0.7806724 0.8387205 0.8622850 0.8742643 0.8766546 0.8938518 0.8942143 0.9108198 1.0096179 1.0966469 1.3769621 1.4745410 1.6716932 1.8465889 1.9607856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 92 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 92 128 allocate hpanel 0.1 MB dimensions 92 128 allocate spanelus 0.1 MB dimensions 92 128 allocate slen 0.1 MB dimensions 92 128 allocate x2 0.1 MB dimensions 92 128 allocate legendre 1.2 MB dimensions 92 13 128 allocate al,bl (row) 0.0 MB dimensions 92 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 92 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 103.825 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 92 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7013431 -0.5292082 -0.4657999 -0.4155085 0.7027986 0.8076122 0.8445903 0.8607452 0.8741279 0.8749226 0.8998120 0.9001939 0.9097334 0.9976746 1.0735533 1.3202153 1.5033342 1.6976046 1.8477885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 90 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7033643 -0.5201158 -0.4701897 -0.4075083 0.7287977 0.8127883 0.8499539 0.8599969 0.8731350 0.8788728 0.9026836 0.9033169 0.9153666 0.9632281 1.0600198 1.2342642 1.5012642 1.7575874 1.8770401 1.9841713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 95 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 95 128 allocate hpanel 0.1 MB dimensions 95 128 allocate spanelus 0.1 MB dimensions 95 128 allocate slen 0.1 MB dimensions 95 128 allocate x2 0.1 MB dimensions 95 128 allocate legendre 1.2 MB dimensions 95 13 128 allocate al,bl (row) 0.0 MB dimensions 95 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 95 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 95 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.7082423 -0.5113028 -0.4565345 -0.3985560 0.7606139 0.8091236 0.8216719 0.8590432 0.8697696 0.8830975 0.8894623 0.9009635 0.9290328 0.9332962 1.0509184 1.1584158 1.4884919 1.7701211 1.8380644 1.9829293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 96 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 96 128 allocate hpanel 0.1 MB dimensions 96 128 allocate spanelus 0.1 MB dimensions 96 128 allocate slen 0.1 MB dimensions 96 128 allocate x2 0.1 MB dimensions 96 128 allocate legendre 1.2 MB dimensions 96 13 128 allocate al,bl (row) 0.0 MB dimensions 96 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 96 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 96 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.7085349 -0.5094055 -0.4253871 -0.4253871 0.6665580 0.6876207 0.8707700 0.8709104 0.8713579 0.8713579 0.8833455 0.8833455 0.8963916 1.1104452 1.2258041 1.2258041 1.3066944 1.9228188 1.9228188 1.9395023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 94 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 94 128 allocate hpanel 0.1 MB dimensions 94 128 allocate spanelus 0.1 MB dimensions 94 128 allocate slen 0.1 MB dimensions 94 128 allocate x2 0.1 MB dimensions 94 128 allocate legendre 1.2 MB dimensions 94 13 128 allocate al,bl (row) 0.0 MB dimensions 94 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 94 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 94 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7036810 -0.5243059 -0.4361951 -0.4302331 0.6514091 0.6855751 0.8650189 0.8673583 0.8718532 0.8786294 0.8887700 0.8895010 0.8965447 1.1231729 1.2351925 1.3383657 1.3641356 1.8011373 1.8627698 1.9759009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 93 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7000517 -0.5294766 -0.4557788 -0.4306230 0.6522169 0.7176976 0.8595211 0.8625041 0.8736184 0.8773345 0.8923617 0.8945925 0.9011769 1.0958324 1.2035087 1.3903056 1.4920002 1.6650843 1.8653239 1.9575383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 92 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 92 128 allocate hpanel 0.1 MB dimensions 92 128 allocate spanelus 0.1 MB dimensions 92 128 allocate slen 0.1 MB dimensions 92 128 allocate x2 0.1 MB dimensions 92 128 allocate legendre 1.2 MB dimensions 92 13 128 allocate al,bl (row) 0.0 MB dimensions 92 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 92 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 92 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.6986530 -0.5219339 -0.4799587 -0.4259385 0.6664312 0.7763576 0.8557262 0.8600930 0.8723842 0.8744228 0.8960925 0.8990898 0.9006212 1.0481204 1.1639311 1.3435676 1.5219495 1.6955737 1.9216754 1.9642504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 87 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 87 128 allocate hpanel 0.1 MB dimensions 87 128 allocate spanelus 0.1 MB dimensions 87 128 allocate slen 0.1 MB dimensions 87 128 allocate x2 0.1 MB dimensions 87 128 allocate legendre 1.1 MB dimensions 87 13 128 allocate al,bl (row) 0.0 MB dimensions 87 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 87 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 87 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.6998606 -0.5031207 -0.5005457 -0.4175716 0.6937325 0.8401383 0.8543832 0.8572725 0.8616981 0.8743886 0.9032123 0.9039201 0.9045663 0.9908402 1.1176129 1.2766538 1.4884097 1.8461198 1.8549643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 88 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 88 128 allocate hpanel 0.1 MB dimensions 88 128 allocate spanelus 0.1 MB dimensions 88 128 allocate slen 0.1 MB dimensions 88 128 allocate x2 0.1 MB dimensions 88 128 allocate legendre 1.1 MB dimensions 88 13 128 allocate al,bl (row) 0.0 MB dimensions 88 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 88 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE 88 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.7003276 -0.5357648 -0.4362561 -0.4362561 0.6226068 0.6622769 0.8680337 0.8738356 0.8738356 0.8800825 0.8948531 0.8948531 0.8960935 1.2330637 1.3476315 1.3476315 1.3495141 1.7711518 1.7711518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 87 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 87 128 allocate hpanel 0.1 MB dimensions 87 128 allocate spanelus 0.1 MB dimensions 87 128 allocate slen 0.1 MB dimensions 87 128 allocate x2 0.1 MB dimensions 87 128 allocate legendre 1.1 MB dimensions 87 13 128 allocate al,bl (row) 0.0 MB dimensions 87 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 87 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 87 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.6980319 -0.5400867 -0.4457148 -0.4376252 0.6201886 0.6688426 0.8637514 0.8712476 0.8739271 0.8809057 0.8960699 0.8980254 0.9004749 1.2164066 1.3139061 1.4066147 1.4658963 1.6713541 1.7477930 1.9753512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 91 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 91 128 allocate hpanel 0.1 MB dimensions 91 128 allocate spanelus 0.1 MB dimensions 91 128 allocate slen 0.1 MB dimensions 91 128 allocate x2 0.1 MB dimensions 91 128 allocate legendre 1.2 MB dimensions 91 13 128 allocate al,bl (row) 0.0 MB dimensions 91 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 91 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 100.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 91 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.6974399 -0.5333755 -0.4644647 -0.4340729 0.6373563 0.7099612 0.8608784 0.8663458 0.8737757 0.8764687 0.8951497 0.8976444 0.8982614 1.1389536 1.2515792 1.3796650 1.5741678 1.6061950 1.8376315 1.9545172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 84 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 84 128 allocate hpanel 0.1 MB dimensions 84 128 allocate spanelus 0.1 MB dimensions 84 128 allocate slen 0.1 MB dimensions 84 128 allocate x2 0.1 MB dimensions 84 128 allocate legendre 1.1 MB dimensions 84 13 128 allocate al,bl (row) 0.0 MB dimensions 84 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 84 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE 84 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -1.6972931 -0.5451995 -0.4402225 -0.4402225 0.6059097 0.6535756 0.8660798 0.8739553 0.8739553 0.8819200 0.8992157 0.8992157 0.9008628 1.2950308 1.3651803 1.4240842 1.4240842 1.6804809 1.6804809 1.9425289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 85 allocate HS 0.1 MB allocate Z 0.6 MB allocate spanel 0.1 MB dimensions 85 128 allocate hpanel 0.1 MB dimensions 85 128 allocate spanelus 0.1 MB dimensions 85 128 allocate slen 0.1 MB dimensions 85 128 allocate x2 0.1 MB dimensions 85 128 allocate legendre 1.1 MB dimensions 85 13 128 allocate al,bl (row) 0.0 MB dimensions 85 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 85 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 85 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7277211 -0.4425472 -0.3982667 -0.3852315 0.6918663 0.7751379 0.8368708 0.8655588 0.8665642 0.8762081 0.8813853 0.9027440 0.9178411 0.9957235 1.0302200 1.0848416 1.2196038 1.7349860 1.7833298 1.9719280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 87 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 87 128 allocate hpanel 0.1 MB dimensions 87 128 allocate spanelus 0.1 MB dimensions 87 128 allocate slen 0.1 MB dimensions 87 128 allocate x2 0.1 MB dimensions 87 128 allocate legendre 1.1 MB dimensions 87 13 128 allocate al,bl (row) 0.0 MB dimensions 87 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 87 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE 87 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7204443 -0.4786363 -0.4104736 -0.3901930 0.7230765 0.7876336 0.8214176 0.8671383 0.8695390 0.8754344 0.8793763 0.9021072 0.9243255 0.9722616 1.0403987 1.1231946 1.2891302 1.6991945 1.8995091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 72.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 90 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7129792 -0.5142414 -0.4191111 -0.3971115 0.7154618 0.8035397 0.8326332 0.8636772 0.8707607 0.8778362 0.8838220 0.9006982 0.9436219 0.9551454 1.0181504 1.2086037 1.3746765 1.6648188 1.9109635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 91 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 91 128 allocate hpanel 0.1 MB dimensions 91 128 allocate spanelus 0.1 MB dimensions 91 128 allocate slen 0.1 MB dimensions 91 128 allocate x2 0.1 MB dimensions 91 128 allocate legendre 1.2 MB dimensions 91 13 128 allocate al,bl (row) 0.0 MB dimensions 91 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 91 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 91 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7073530 -0.5392488 -0.4238842 -0.4031573 0.7067723 0.7894923 0.8524199 0.8605935 0.8750685 0.8808118 0.8930853 0.8991739 0.9211655 0.9907031 1.0214921 1.2960987 1.4368850 1.6557634 1.7741456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 92 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 92 128 allocate hpanel 0.1 MB dimensions 92 128 allocate spanelus 0.1 MB dimensions 92 128 allocate slen 0.1 MB dimensions 92 128 allocate x2 0.1 MB dimensions 92 128 allocate legendre 1.2 MB dimensions 92 13 128 allocate al,bl (row) 0.0 MB dimensions 92 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 92 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 92 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7052664 -0.5482330 -0.4254593 -0.4055702 0.7036702 0.7839432 0.8547879 0.8596654 0.8789105 0.8798266 0.8996471 0.9006502 0.9081119 0.9855321 1.0499669 1.3373380 1.4514963 1.6837748 1.6931334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 97.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 90 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7178431 -0.4797822 -0.4159623 -0.4027499 0.7290720 0.7410519 0.8299821 0.8709631 0.8726903 0.8764925 0.8790294 0.8929356 0.9068354 0.9909417 1.1167402 1.1264141 1.2944186 1.7858656 1.9202375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 92 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 92 128 allocate hpanel 0.1 MB dimensions 92 128 allocate spanelus 0.1 MB dimensions 92 128 allocate slen 0.1 MB dimensions 92 128 allocate x2 0.1 MB dimensions 92 128 allocate legendre 1.2 MB dimensions 92 13 128 allocate al,bl (row) 0.0 MB dimensions 92 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 92 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE 92 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7111024 -0.5058434 -0.4302115 -0.4090885 0.7228494 0.7626234 0.8249740 0.8673639 0.8709278 0.8817238 0.8842688 0.8941182 0.9128341 0.9698518 1.1050998 1.2153041 1.3851925 1.7650228 1.9218680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 90 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7054615 -0.5256557 -0.4419922 -0.4144543 0.7187309 0.7807134 0.8307814 0.8635060 0.8721835 0.8822288 0.8939585 0.8959670 0.9205843 0.9708102 1.0783996 1.3067100 1.4695752 1.7090771 1.8230490 1.9841858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 93 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7026116 -0.5349149 -0.4510087 -0.4154567 0.7253285 0.7765739 0.8466900 0.8601051 0.8754027 0.8768759 0.8989679 0.8999307 0.9128615 0.9920567 1.0535960 1.3301946 1.5223518 1.6550768 1.8008726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 91 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 91 128 allocate hpanel 0.1 MB dimensions 91 128 allocate spanelus 0.1 MB dimensions 91 128 allocate slen 0.1 MB dimensions 91 128 allocate x2 0.1 MB dimensions 91 128 allocate legendre 1.2 MB dimensions 91 13 128 allocate al,bl (row) 0.0 MB dimensions 91 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 91 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 91 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7033413 -0.5309763 -0.4546483 -0.4110885 0.7428863 0.7713173 0.8506488 0.8610555 0.8710016 0.8821909 0.9002525 0.9057473 0.9115480 0.9818561 1.0488398 1.2858221 1.5127554 1.6943003 1.8182152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 92 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 92 128 allocate hpanel 0.1 MB dimensions 92 128 allocate spanelus 0.1 MB dimensions 92 128 allocate slen 0.1 MB dimensions 92 128 allocate x2 0.1 MB dimensions 92 128 allocate legendre 1.2 MB dimensions 92 13 128 allocate al,bl (row) 0.0 MB dimensions 92 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 92 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 19 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 92 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7074848 -0.5168849 -0.4497125 -0.4036152 0.7652616 0.7746304 0.8276799 0.8622908 0.8678807 0.8845465 0.8929216 0.9023297 0.9267393 0.9387580 1.0647981 1.2026049 1.4853948 1.7455058 1.8306805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 107.248 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 93 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7137953 -0.4982271 -0.4338419 -0.3957024 0.7757511 0.7772637 0.7977697 0.8642490 0.8682070 0.8811260 0.8813977 0.9019444 0.9185265 0.9471197 1.0815388 1.1235908 1.3972997 1.7549700 1.9288095 1.9312625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 96 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 96 128 allocate hpanel 0.1 MB dimensions 96 128 allocate spanelus 0.1 MB dimensions 96 128 allocate slen 0.1 MB dimensions 96 128 allocate x2 0.1 MB dimensions 96 128 allocate legendre 1.2 MB dimensions 96 13 128 allocate al,bl (row) 0.0 MB dimensions 96 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 96 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 117.965 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 96 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7077289 -0.5116119 -0.4329228 -0.4224018 0.6879388 0.7079113 0.8532958 0.8678858 0.8710985 0.8809107 0.8840891 0.8871855 0.8991638 1.0390630 1.2115304 1.2256340 1.3787577 1.8343604 1.9272948 1.9407024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 93 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7028194 -0.5226309 -0.4493667 -0.4274357 0.6845341 0.7326753 0.8474373 0.8643116 0.8716900 0.8810580 0.8926662 0.8933876 0.9031847 1.0260993 1.1826700 1.3201814 1.4818791 1.7331466 1.8855818 1.9228190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 93 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.6999436 -0.5238576 -0.4689726 -0.4273928 0.6905975 0.7797515 0.8410650 0.8600067 0.8738526 0.8762405 0.8966838 0.8986407 0.9050168 1.0064597 1.1389783 1.3474161 1.5686708 1.6448860 1.9089480 1.9328374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 89 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 89 128 allocate hpanel 0.1 MB dimensions 89 128 allocate spanelus 0.1 MB dimensions 89 128 allocate slen 0.1 MB dimensions 89 128 allocate x2 0.1 MB dimensions 89 128 allocate legendre 1.1 MB dimensions 89 13 128 allocate al,bl (row) 0.0 MB dimensions 89 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 89 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 89 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.6998674 -0.5154088 -0.4845057 -0.4217310 0.7093456 0.8189293 0.8451600 0.8549496 0.8684812 0.8790458 0.9028968 0.9039752 0.9075935 0.9752439 1.1066015 1.3049647 1.5212518 1.7507112 1.8940602 1.9886070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 87 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 87 128 allocate hpanel 0.1 MB dimensions 87 128 allocate spanelus 0.1 MB dimensions 87 128 allocate slen 0.1 MB dimensions 87 128 allocate x2 0.1 MB dimensions 87 128 allocate legendre 1.1 MB dimensions 87 13 128 allocate al,bl (row) 0.0 MB dimensions 87 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 87 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 87 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7026405 -0.5131054 -0.4773073 -0.4127867 0.7383091 0.8230487 0.8278365 0.8627452 0.8648487 0.8864305 0.9021981 0.9089892 0.9154296 0.9390629 1.0938021 1.2396828 1.5125350 1.7892236 1.9150250 1.9287501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 90 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7000847 -0.5320506 -0.4443288 -0.4368553 0.6442570 0.6856682 0.8634467 0.8659753 0.8736479 0.8803731 0.8926879 0.8942199 0.9008828 1.1315975 1.2806533 1.3482087 1.4692624 1.7407501 1.7759781 1.9909783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 91 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 91 128 allocate hpanel 0.1 MB dimensions 91 128 allocate spanelus 0.1 MB dimensions 91 128 allocate slen 0.1 MB dimensions 91 128 allocate x2 0.1 MB dimensions 91 128 allocate legendre 1.2 MB dimensions 91 13 128 allocate al,bl (row) 0.0 MB dimensions 91 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 91 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 75.357 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 91 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.6979703 -0.5297737 -0.4625077 -0.4376149 0.6555795 0.7186379 0.8588313 0.8617138 0.8756284 0.8780426 0.8966713 0.8976968 0.8989236 1.0942762 1.2231610 1.3891205 1.5796178 1.6400449 1.8029972 1.9678731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 93 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 93 128 allocate hpanel 0.1 MB dimensions 93 128 allocate spanelus 0.1 MB dimensions 93 128 allocate slen 0.1 MB dimensions 93 128 allocate x2 0.1 MB dimensions 93 128 allocate legendre 1.2 MB dimensions 93 13 128 allocate al,bl (row) 0.0 MB dimensions 93 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 93 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 93 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.6979108 -0.5166963 -0.4855065 -0.4318166 0.6773664 0.7786462 0.8546831 0.8553176 0.8707964 0.8765827 0.8975878 0.8994313 0.9004343 1.0315928 1.1593858 1.3546383 1.5487591 1.7144061 1.8788082 1.9531136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 97.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE 90 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.6972704 -0.5393626 -0.4486111 -0.4422028 0.6277039 0.6777426 0.8626451 0.8683373 0.8748994 0.8792358 0.8951573 0.8961501 0.8974063 1.1869688 1.2920344 1.4227463 1.5197714 1.6853294 1.6950496 1.9686295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 91 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 91 128 allocate hpanel 0.1 MB dimensions 91 128 allocate spanelus 0.1 MB dimensions 91 128 allocate slen 0.1 MB dimensions 91 128 allocate x2 0.1 MB dimensions 91 128 allocate legendre 1.2 MB dimensions 91 13 128 allocate al,bl (row) 0.0 MB dimensions 91 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 91 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 100.476 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE 91 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.7055234 -0.5145785 -0.4523299 -0.4161893 0.7407921 0.7615644 0.8197632 0.8659392 0.8672496 0.8854837 0.8954618 0.9005665 0.9121880 0.9557904 1.1486847 1.2278635 1.4928578 1.7727387 1.8809886 1.9383974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 90 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.7013973 -0.5190562 -0.4687132 -0.4238009 0.7363517 0.7844544 0.8267896 0.8598368 0.8704750 0.8835034 0.9007812 0.9022654 0.9170178 0.9514633 1.1212270 1.2990107 1.5460163 1.7227503 1.9004974 1.9144107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 92 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 92 128 allocate hpanel 0.1 MB dimensions 92 128 allocate spanelus 0.1 MB dimensions 92 128 allocate slen 0.1 MB dimensions 92 128 allocate x2 0.1 MB dimensions 92 128 allocate legendre 1.2 MB dimensions 92 13 128 allocate al,bl (row) 0.0 MB dimensions 92 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 92 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 92 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.6998831 -0.5203577 -0.4748156 -0.4270997 0.7344917 0.7865227 0.8465169 0.8500800 0.8740862 0.8758943 0.9024658 0.9038266 0.9158631 0.9579325 1.0990256 1.3268905 1.6060241 1.6373681 1.8968710 1.9690351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE 90 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.6994216 -0.5213256 -0.4655345 -0.4364398 0.6982332 0.7489267 0.8425433 0.8609485 0.8728971 0.8810334 0.8982903 0.9011920 0.9045133 1.0077504 1.1821305 1.3487252 1.5677989 1.7414257 1.7847067 1.9559901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 90 WEIGHT=48.00 PGR: EIGENVALUES ARE: -1.6978750 -0.5116523 -0.4843146 -0.4395614 0.7112385 0.7917608 0.8376610 0.8516707 0.8761805 0.8770019 0.8985984 0.9018020 0.9145734 0.9785239 1.1307334 1.3824755 1.6448621 1.6541375 1.8297902 1.9446165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 90 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 90 128 allocate hpanel 0.1 MB dimensions 90 128 allocate spanelus 0.1 MB dimensions 90 128 allocate slen 0.1 MB dimensions 90 128 allocate x2 0.1 MB dimensions 90 128 allocate legendre 1.1 MB dimensions 90 13 128 allocate al,bl (row) 0.0 MB dimensions 90 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 90 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE 90 WEIGHT=24.00 PGR: EIGENVALUES ARE: -1.6986101 -0.5052663 -0.4921670 -0.4340155 0.7261587 0.8213884 0.8228419 0.8474525 0.8711634 0.8799986 0.8997509 0.9030358 0.9298691 0.9407327 1.1170806 1.3493785 1.5701477 1.7751849 1.8132900 1.9555974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 92 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 92 128 allocate hpanel 0.1 MB dimensions 92 128 allocate spanelus 0.1 MB dimensions 92 128 allocate slen 0.1 MB dimensions 92 128 allocate x2 0.1 MB dimensions 92 128 allocate legendre 1.2 MB dimensions 92 13 128 allocate al,bl (row) 0.0 MB dimensions 92 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 92 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 92 WEIGHT=12.00 PGR: EIGENVALUES ARE: -1.6971903 -0.5223444 -0.4703185 -0.4455125 0.6824675 0.7433719 0.8536100 0.8547645 0.8765811 0.8779074 0.8960871 0.8991502 0.9041976 1.0441065 1.1700639 1.4233154 1.6284114 1.6937173 1.7189104 1.9591676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 88 allocate HS 0.1 MB allocate Z 0.7 MB allocate spanel 0.1 MB dimensions 88 128 allocate hpanel 0.1 MB dimensions 88 128 allocate spanelus 0.1 MB dimensions 88 128 allocate slen 0.1 MB dimensions 88 128 allocate x2 0.1 MB dimensions 88 128 allocate legendre 1.1 MB dimensions 88 13 128 allocate al,bl (row) 0.0 MB dimensions 88 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 88 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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) 20 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 20 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 88 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -1.6971211 -0.4973887 -0.4973887 -0.4466825 0.7219636 0.8219726 0.8219726 0.8395238 0.8777068 0.8777068 0.8974551 0.9029917 0.9415271 0.9415271 1.1122574 1.4237542 1.6856812 1.6856812 1.7319438 1.9435592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 0.0 (INIT = 0.0 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.1 (INIT = 0.1 + K-POINTS = 0.0) Maximum WALL clock time: 0.683656930923462 Maximum CPU time: 0.630000000000000