FeO 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 2 -0.12277 0.12277 0.12277 0.12277 -0.12277 0.12277 0.12277 0.12277 -0.12277 0.00000 4.07250 4.07250 4.07250 0.00000 4.07250 4.07250 4.07250 0.00000 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4075 E(BOTTOM)= -3.500 E(TOP)= -3.315 LOCAL ORBITAL :E2_0001: E( 2)= 0.4050 E(BOTTOM)= 0.040 E(TOP)= 0.770 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.599371E+00 0.934181E-01 0.101692E+00 0.345089E+00 0.108626E-01 3 3 3 1 0.682050E+00 0.221971E+00 -0.692049E-01 -0.339722E+00 0.128468E-01 2 2 2 2 0.203057E+00 -0.203064E+00 -0.532069E+00 -0.533483E+00 0.425228E+00 0 0 0 3 0.869918E+00 0.957497E+00 -0.587794E-01 -0.313381E+00 0.319897E-02 0 0 0 4 0.100378E+01 0.166025E+01 -0.392534E-01 -0.280439E+00 0.112681E-02 0 0 0 5 0.111018E+01 0.240280E+01 -0.296622E-01 -0.259051E+00 0.547670E-03 0 0 0 6 0.120332E+01 0.319813E+01 -0.236961E-01 -0.242742E+00 0.307014E-03 0 0 0 7 0.128793E+01 0.404724E+01 -0.195878E-01 -0.229500E+00 0.187789E-03 0 0 0 8 0.136632E+01 0.494876E+01 -0.165838E-01 -0.218368E+00 0.122094E-03 0 0 0 9 0.143984E+01 0.590072E+01 -0.142956E-01 -0.208795E+00 0.831214E-04 0 0 0 10 0.150940E+01 0.690112E+01 -0.124991E-01 -0.200423E+00 0.586844E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.788493E-01 0.128353E+00 0.130891E+00 -0.797954E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.85207 5.02210 0.00000 LO COEFFICIENT: l,A,B,C 1 0.66699 6.57352 0.00000 LO COEFFICIENT: l,A,B,C 1 0.11316 0.00000 0.97887 LO COEFFICIENT: l,A,B,C 2 0.97040 0.37034 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 26 :E0_0002: E( 0)= -0.8750 E(BOTTOM)= -1.610 E(TOP)= -0.140 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.281517E+00 0.383557E+00 0.359092E+00 0.494733E+00 0.121129E+00 1 1 1 1 0.298423E+00 -0.380107E+00 -0.373511E+00 -0.452555E+00 0.146163E+00 0 0 0 2 0.917511E+00 0.695461E+00 -0.757098E-01 -0.359303E+00 0.415851E-02 0 0 0 3 0.109652E+01 0.152569E+01 -0.472732E-01 -0.318397E+00 0.127206E-02 0 0 0 4 0.123424E+01 0.242545E+01 -0.343866E-01 -0.292001E+00 0.566342E-03 0 0 0 5 0.135332E+01 0.340905E+01 -0.267499E-01 -0.272055E+00 0.298073E-03 0 0 0 6 0.146071E+01 0.447502E+01 -0.216703E-01 -0.256003E+00 0.173642E-03 0 0 0 7 0.155969E+01 0.561947E+01 -0.180550E-01 -0.242622E+00 0.108552E-03 0 0 0 8 0.165215E+01 0.683834E+01 -0.153611E-01 -0.231203E+00 0.715449E-04 0 0 0 9 0.173932E+01 0.812788E+01 -0.132846E-01 -0.221289E+00 0.491513E-04 0 0 0 10 0.182207E+01 0.948473E+01 -0.116415E-01 -0.212566E+00 0.349217E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.176880E+00 0.794815E+00 0.895882E+00 0.154434E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96473 0.75632 0.00000 LO COEFFICIENT: l,A,B,C 0 0.39575 0.00000 0.62987 LO COEFFICIENT: l,A,B,C 1 0.95638 0.76412 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 26 CPTIME ATPAR = 0.0 R-MT= 2.1500000 1.9000000 FRACTIONAL VOLUME WITHIN MT= 0.3081703 0.2126846 ONE/UNIT CELL VOLUME= 0.740264163E-02 LATTICE CONSTANTS ARE: 8.14500 8.14500 8.14500 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.06998 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00169 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= 0.00169 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00169 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= 0.00169 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00169 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00169 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= 0.00169 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= 0.00169 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00884 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.00884 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00884 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00884 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00884 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.00884 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01424 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01424 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01424 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01424 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01424 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01424 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01424 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01424 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01424 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01424 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01424 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01424 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= -0.00067 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= -0.00067 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= -0.00067 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= -0.00067 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= -0.00067 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= -0.00067 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= -0.00067 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= -0.00067 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= -0.00067 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= -0.00067 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= -0.00067 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= -0.00067 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= -0.00067 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= -0.00067 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= -0.00067 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= -0.00067 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= -0.00067 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= -0.00067 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= -0.00067 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= -0.00067 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= -0.00067 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= -0.00067 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= -0.00067 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= -0.00067 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= -0.00691 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= -0.00691 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= -0.00691 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= -0.00691 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= -0.00691 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= -0.00691 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= -0.00691 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= -0.00691 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00331 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00331 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00331 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00331 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00331 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00331 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00282 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00282 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00282 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00282 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00282 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00282 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00282 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00282 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00282 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00282 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00282 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00282 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00282 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00282 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00282 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00282 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00282 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00282 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00282 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00282 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00282 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00282 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00282 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00282 K= 0 -2 -4 IND=24 Matrix size 130 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 130 128 allocate hpanel 0.1 MB dimensions 130 128 allocate spanelus 0.1 MB dimensions 130 128 allocate slen 0.1 MB dimensions 130 128 allocate x2 0.1 MB dimensions 130 128 allocate legendre 1.7 MB dimensions 130 13 128 allocate al,bl (row) 0.0 MB dimensions 130 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 130 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) 17 Time for los (hamilt) : 0.0 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 17 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 130 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3892235 -3.3892235 -3.3892235 -0.9607432 0.2882694 0.2882694 0.2882694 0.3914298 0.3914298 0.3914298 0.4338177 0.4338177 0.5642021 1.6364822 1.8442298 1.8442298 1.8442298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 133 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 133 128 allocate hpanel 0.1 MB dimensions 133 128 allocate spanelus 0.1 MB dimensions 133 128 allocate slen 0.1 MB dimensions 133 128 allocate x2 0.1 MB dimensions 133 128 allocate legendre 1.7 MB dimensions 133 13 128 allocate al,bl (row) 0.0 MB dimensions 133 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 133 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.10000 0.10000 -0.10000 2 MATRIX SIZE 133 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3896806 -3.3892853 -3.3892853 -0.9531294 0.2246560 0.2567174 0.2567174 0.4004490 0.4004490 0.4056798 0.4669525 0.4669525 0.6174151 1.5585605 1.8132298 1.8132298 1.8503328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 139 allocate HS 0.1 MB allocate Z 1.1 MB allocate spanel 0.1 MB dimensions 139 128 allocate hpanel 0.1 MB dimensions 139 128 allocate spanelus 0.1 MB dimensions 139 128 allocate slen 0.1 MB dimensions 139 128 allocate x2 0.1 MB dimensions 139 128 allocate legendre 1.8 MB dimensions 139 13 128 allocate al,bl (row) 0.0 MB dimensions 139 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 139 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.20000 0.20000 -0.20000 3 MATRIX SIZE 139 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3908702 -3.3894649 -3.3894649 -0.9322882 0.1163782 0.2040806 0.2040806 0.4185183 0.4185183 0.4250409 0.5299221 0.5299221 0.7179054 1.4111527 1.7099931 1.7099931 1.8817569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 131 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 131 128 allocate hpanel 0.1 MB dimensions 131 128 allocate spanelus 0.1 MB dimensions 131 128 allocate slen 0.1 MB dimensions 131 128 allocate x2 0.1 MB dimensions 131 128 allocate legendre 1.7 MB dimensions 131 13 128 allocate al,bl (row) 0.0 MB dimensions 131 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 131 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 299.745 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.30000 0.30000 -0.30000 4 MATRIX SIZE 131 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3922700 -3.3896622 -3.3896622 -0.9043548 0.0165140 0.1594640 0.1594640 0.4413013 0.4413013 0.4512015 0.5902063 0.5902063 0.8032979 1.2840913 1.5910511 1.5910511 1.9287672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 131 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 131 128 allocate hpanel 0.1 MB dimensions 131 128 allocate spanelus 0.1 MB dimensions 131 128 allocate slen 0.1 MB dimensions 131 128 allocate x2 0.1 MB dimensions 131 128 allocate legendre 1.7 MB dimensions 131 13 128 allocate al,bl (row) 0.0 MB dimensions 131 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 131 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.40000 0.40000 -0.40000 5 MATRIX SIZE 131 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3934702 -3.3898265 -3.3898265 -0.8795503 -0.0538120 0.1306877 0.1306877 0.4605677 0.4605677 0.4799985 0.6331986 0.6331986 0.8382845 1.2196210 1.5043706 1.5043706 1.9823865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 137 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 137 128 allocate hpanel 0.1 MB dimensions 137 128 allocate spanelus 0.1 MB dimensions 137 128 allocate slen 0.1 MB dimensions 137 128 allocate x2 0.1 MB dimensions 137 128 allocate legendre 1.7 MB dimensions 137 13 128 allocate al,bl (row) 0.0 MB dimensions 137 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 137 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) 17 Time for los (hamilt) : 0.0 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 342.847 Mflops 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 6 MATRIX SIZE 137 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3939390 -3.3899082 -3.3899082 -0.8694355 -0.0793847 0.1207677 0.1207677 0.4679662 0.4679662 0.4942533 0.6488195 0.6488195 0.8388787 1.2073972 1.4726728 1.4726728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 134 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 134 128 allocate hpanel 0.1 MB dimensions 134 128 allocate spanelus 0.1 MB dimensions 134 128 allocate slen 0.1 MB dimensions 134 128 allocate x2 0.1 MB dimensions 134 128 allocate legendre 1.7 MB dimensions 134 13 128 allocate al,bl (row) 0.0 MB dimensions 134 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 134 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) 17 Time for los (hamilt) : 0.0 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 18 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= 0.20000 0.00000 0.00000 7 MATRIX SIZE 134 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.3896952 -3.3893719 -3.3893719 -0.9507720 0.1957335 0.2638129 0.2638129 0.3821706 0.4207582 0.4207582 0.4371830 0.4746200 0.6443554 1.5627030 1.7651589 1.7651589 1.8690495 1.9737930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 136 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 136 128 allocate hpanel 0.1 MB dimensions 136 128 allocate spanelus 0.1 MB dimensions 136 128 allocate slen 0.1 MB dimensions 136 128 allocate x2 0.1 MB dimensions 136 128 allocate legendre 1.7 MB dimensions 136 13 128 allocate al,bl (row) 0.0 MB dimensions 136 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 136 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 335.394 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.30000 0.10000 -0.10000 8 MATRIX SIZE 136 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3905424 -3.3895637 -3.3895116 -0.9348423 0.1228338 0.2179372 0.2284439 0.3864598 0.4315504 0.4392381 0.4782879 0.5179667 0.7320687 1.4610765 1.6673607 1.6990073 1.8243201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 134 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 134 128 allocate hpanel 0.1 MB dimensions 134 128 allocate spanelus 0.1 MB dimensions 134 128 allocate slen 0.1 MB dimensions 134 128 allocate x2 0.1 MB dimensions 134 128 allocate legendre 1.7 MB dimensions 134 13 128 allocate al,bl (row) 0.0 MB dimensions 134 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 134 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 320.814 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.20000 -0.20000 9 MATRIX SIZE 134 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3918251 -3.3897705 -3.3897167 -0.9099254 0.0414514 0.1634737 0.1830252 0.4055815 0.4492620 0.4595270 0.5368665 0.5758857 0.8205783 1.3253683 1.5492819 1.6140742 1.8933964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 128 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 128 128 allocate hpanel 0.1 MB dimensions 128 128 allocate spanelus 0.1 MB dimensions 128 128 allocate slen 0.1 MB dimensions 128 128 allocate x2 0.1 MB dimensions 128 128 allocate legendre 1.6 MB dimensions 128 13 128 allocate al,bl (row) 0.0 MB dimensions 128 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 128 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) 17 Time for los (hamilt) : 0.0 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 17 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 0.30000 -0.30000 10 MATRIX SIZE 128 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3930271 -3.3899247 -3.3899231 -0.8845492 -0.0278079 0.1281491 0.1467358 0.4320926 0.4654369 0.4804956 0.5915651 0.6149843 0.8768432 1.2312085 1.4640001 1.5365891 1.9797245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 131 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 131 128 allocate hpanel 0.1 MB dimensions 131 128 allocate spanelus 0.1 MB dimensions 131 128 allocate slen 0.1 MB dimensions 131 128 allocate x2 0.1 MB dimensions 131 128 allocate legendre 1.7 MB dimensions 131 13 128 allocate al,bl (row) 0.0 MB dimensions 131 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 131 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) 17 Time for los (hamilt) : 0.0 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 16 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= 0.60000 0.40000 -0.40000 11 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3937076 -3.3901197 -3.3899784 -0.8695575 -0.0646590 0.1140447 0.1263438 0.4562361 0.4700645 0.4915283 0.6230719 0.6320127 0.8900472 1.1998856 1.4210146 1.4941232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 131 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 131 128 allocate hpanel 0.1 MB dimensions 131 128 allocate spanelus 0.1 MB dimensions 131 128 allocate slen 0.1 MB dimensions 131 128 allocate x2 0.1 MB dimensions 131 128 allocate legendre 1.7 MB dimensions 131 13 128 allocate al,bl (row) 0.0 MB dimensions 131 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 131 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) 17 Time for los (hamilt) : 0.0 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 16 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= 0.70000 0.50000 -0.50000 12 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3935600 -3.3901668 -3.3898827 -0.8726387 -0.0574079 0.1208319 0.1243914 0.4604835 0.4629127 0.4874441 0.6017389 0.6475338 0.8868110 1.2057267 1.4240388 1.5053392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 133 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 133 128 allocate hpanel 0.1 MB dimensions 133 128 allocate spanelus 0.1 MB dimensions 133 128 allocate slen 0.1 MB dimensions 133 128 allocate x2 0.1 MB dimensions 133 128 allocate legendre 1.7 MB dimensions 133 13 128 allocate al,bl (row) 0.0 MB dimensions 133 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 133 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) 17 Time for los (hamilt) : 0.0 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 313.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.60000 -0.60000 13 MATRIX SIZE 133 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3926705 -3.3900668 -3.3897074 -0.8921345 -0.0080284 0.1407000 0.1473900 0.4403704 0.4484029 0.4743753 0.5578684 0.6313484 0.8579617 1.2553457 1.4688252 1.5758860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 133 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 133 128 allocate hpanel 0.1 MB dimensions 133 128 allocate spanelus 0.1 MB dimensions 133 128 allocate slen 0.1 MB dimensions 133 128 allocate x2 0.1 MB dimensions 133 128 allocate legendre 1.7 MB dimensions 133 13 128 allocate al,bl (row) 0.0 MB dimensions 133 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 133 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) 17 Time for los (hamilt) : 0.0 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 18 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= 0.90000 0.70000 -0.70000 14 MATRIX SIZE 133 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3913723 -3.3898300 -3.3894882 -0.9185064 0.0699068 0.1731339 0.1906997 0.4183259 0.4332738 0.4523732 0.5020025 0.5872966 0.7834281 1.3643244 1.5449576 1.6990536 1.9383729 1.9900033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 136 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 136 128 allocate hpanel 0.1 MB dimensions 136 128 allocate spanelus 0.1 MB dimensions 136 128 allocate slen 0.1 MB dimensions 136 128 allocate x2 0.1 MB dimensions 136 128 allocate legendre 1.7 MB dimensions 136 13 128 allocate al,bl (row) 0.0 MB dimensions 136 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 136 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) 17 Time for los (hamilt) : 0.0 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 18 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 335.394 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.80000 -0.80000 15 MATRIX SIZE 136 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3902799 -3.3895384 -3.3893293 -0.9412780 0.1566561 0.2163523 0.2382179 0.4023007 0.4228880 0.4254026 0.4587993 0.5264908 0.6875833 1.4854778 1.6589916 1.8624613 1.8653791 1.9246185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 138 allocate HS 0.1 MB allocate Z 1.1 MB allocate spanel 0.1 MB dimensions 138 128 allocate hpanel 0.1 MB dimensions 138 128 allocate spanelus 0.1 MB dimensions 138 128 allocate slen 0.1 MB dimensions 138 128 allocate x2 0.1 MB dimensions 138 128 allocate legendre 1.8 MB dimensions 138 13 128 allocate al,bl (row) 0.0 MB dimensions 138 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 138 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.40000 0.00000 0.00000 16 MATRIX SIZE 138 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.3908002 -3.3897917 -3.3897917 -0.9254509 0.0846950 0.2296462 0.2296462 0.3583042 0.4457020 0.4638493 0.4638493 0.5025104 0.8016566 1.4754125 1.5658490 1.6753960 1.6753960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 136 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 136 128 allocate hpanel 0.1 MB dimensions 136 128 allocate spanelus 0.1 MB dimensions 136 128 allocate slen 0.1 MB dimensions 136 128 allocate x2 0.1 MB dimensions 136 128 allocate legendre 1.7 MB dimensions 136 13 128 allocate al,bl (row) 0.0 MB dimensions 136 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 136 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 335.394 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.10000 -0.10000 17 MATRIX SIZE 136 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3916447 -3.3900212 -3.3900138 -0.9069666 0.0400646 0.1888726 0.2036870 0.3634061 0.4572960 0.4762147 0.4943510 0.5346546 0.8765482 1.3801852 1.4425129 1.6343745 1.7232941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 130 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 130 128 allocate hpanel 0.1 MB dimensions 130 128 allocate spanelus 0.1 MB dimensions 130 128 allocate slen 0.1 MB dimensions 130 128 allocate x2 0.1 MB dimensions 130 128 allocate legendre 1.7 MB dimensions 130 13 128 allocate al,bl (row) 0.0 MB dimensions 130 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 130 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 292.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.20000 -0.20000 18 MATRIX SIZE 130 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3925864 -3.3903532 -3.3901600 -0.8856152 0.0008053 0.1346295 0.1693693 0.3892136 0.4723545 0.4870530 0.5389100 0.5695770 0.9408419 1.2547994 1.3781790 1.5846990 1.8189915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 132 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 132 128 allocate hpanel 0.1 MB dimensions 132 128 allocate spanelus 0.1 MB dimensions 132 128 allocate slen 0.1 MB dimensions 132 128 allocate x2 0.1 MB dimensions 132 128 allocate legendre 1.7 MB dimensions 132 13 128 allocate al,bl (row) 0.0 MB dimensions 132 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 132 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.70000 0.30000 -0.30000 19 MATRIX SIZE 132 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3931949 -3.3907187 -3.3902014 -0.8697445 -0.0264513 0.1012884 0.1422122 0.4221518 0.4754380 0.4910127 0.5782112 0.5885005 0.9839276 1.1855170 1.3352275 1.5466143 1.9143518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 128 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 128 128 allocate hpanel 0.1 MB dimensions 128 128 allocate spanelus 0.1 MB dimensions 128 128 allocate slen 0.1 MB dimensions 128 128 allocate x2 0.1 MB dimensions 128 128 allocate legendre 1.6 MB dimensions 128 13 128 allocate al,bl (row) 0.0 MB dimensions 128 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 128 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) 17 Time for los (hamilt) : 0.0 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 16 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= 0.80000 0.40000 -0.40000 20 MATRIX SIZE 128 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3932163 -3.3909012 -3.3900810 -0.8665649 -0.0328312 0.0956840 0.1287321 0.4519963 0.4657515 0.4857567 0.5599217 0.6289181 0.9920905 1.1800152 1.3117526 1.5387991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 130 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 130 128 allocate hpanel 0.1 MB dimensions 130 128 allocate spanelus 0.1 MB dimensions 130 128 allocate slen 0.1 MB dimensions 130 128 allocate x2 0.1 MB dimensions 130 128 allocate legendre 1.7 MB dimensions 130 13 128 allocate al,bl (row) 0.0 MB dimensions 130 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 130 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) 17 Time for los (hamilt) : 0.0 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 219.700 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= 0.90000 0.50000 -0.50000 21 MATRIX SIZE 130 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3927746 -3.3908287 -3.3898765 -0.8776972 -0.0148489 0.1152444 0.1305235 0.4478685 0.4624937 0.4817489 0.5253889 0.6452433 0.9532459 1.2308764 1.3203087 1.5710443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 138 allocate HS 0.1 MB allocate Z 1.1 MB allocate spanel 0.1 MB dimensions 138 128 allocate hpanel 0.1 MB dimensions 138 128 allocate spanelus 0.1 MB dimensions 138 128 allocate slen 0.1 MB dimensions 138 128 allocate x2 0.1 MB dimensions 138 128 allocate legendre 1.8 MB dimensions 138 13 128 allocate al,bl (row) 0.0 MB dimensions 138 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 138 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) 17 Time for los (hamilt) : 0.0 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 17 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 0.60000 -0.60000 22 MATRIX SIZE 138 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3921003 -3.3904336 -3.3896801 -0.8978464 0.0220074 0.1462823 0.1531013 0.4295406 0.4643952 0.4650299 0.4946063 0.6300295 0.8736424 1.3121714 1.3871079 1.6378515 1.9375154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 134 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 134 128 allocate hpanel 0.1 MB dimensions 134 128 allocate spanelus 0.1 MB dimensions 134 128 allocate slen 0.1 MB dimensions 134 128 allocate x2 0.1 MB dimensions 134 128 allocate legendre 1.7 MB dimensions 134 13 128 allocate al,bl (row) 0.0 MB dimensions 134 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 134 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 320.814 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.00000 0.00000 23 MATRIX SIZE 134 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.3920117 -3.3902744 -3.3902744 -0.8965502 0.0223704 0.2084279 0.2084279 0.3305259 0.4568642 0.4888797 0.4888797 0.5178803 0.9266747 1.3314748 1.4187357 1.6394542 1.6394542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 131 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 131 128 allocate hpanel 0.1 MB dimensions 131 128 allocate spanelus 0.1 MB dimensions 131 128 allocate slen 0.1 MB dimensions 131 128 allocate x2 0.1 MB dimensions 131 128 allocate legendre 1.7 MB dimensions 131 13 128 allocate al,bl (row) 0.0 MB dimensions 131 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 131 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 299.745 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.10000 -0.10000 24 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3925653 -3.3905861 -3.3904522 -0.8823657 0.0094751 0.1708506 0.1914455 0.3423256 0.4734971 0.4921524 0.4995464 0.5306525 0.9678942 1.2524388 1.3654234 1.6258927 1.6890256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 127 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 127 128 allocate hpanel 0.1 MB dimensions 127 128 allocate spanelus 0.1 MB dimensions 127 128 allocate slen 0.1 MB dimensions 127 128 allocate x2 0.1 MB dimensions 127 128 allocate legendre 1.6 MB dimensions 127 13 128 allocate al,bl (row) 0.0 MB dimensions 127 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 127 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.80000 0.20000 -0.20000 25 MATRIX SIZE 127 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3928048 -3.3911116 -3.3904933 -0.8696905 0.0090502 0.1106566 0.1652139 0.3778320 0.4822888 0.4923226 0.5350369 0.5385514 1.0188179 1.1983866 1.2986190 1.6035305 1.7691408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 131 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 131 128 allocate hpanel 0.1 MB dimensions 131 128 allocate spanelus 0.1 MB dimensions 131 128 allocate slen 0.1 MB dimensions 131 128 allocate x2 0.1 MB dimensions 131 128 allocate legendre 1.7 MB dimensions 131 13 128 allocate al,bl (row) 0.0 MB dimensions 131 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 131 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 224.809 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= 0.90000 0.30000 -0.30000 26 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3926521 -3.3917145 -3.3904112 -0.8635988 0.0149542 0.0672127 0.1429425 0.4180632 0.4743257 0.4900949 0.5292107 0.5854146 1.0851356 1.1595420 1.2383862 1.5843767 1.8593307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 128 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 128 128 allocate hpanel 0.1 MB dimensions 128 128 allocate spanelus 0.1 MB dimensions 128 128 allocate slen 0.1 MB dimensions 128 128 allocate x2 0.1 MB dimensions 128 128 allocate legendre 1.6 MB dimensions 128 13 128 allocate al,bl (row) 0.0 MB dimensions 128 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 128 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 279.620 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 -0.40000 27 MATRIX SIZE 128 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3925763 -3.3916383 -3.3901402 -0.8666794 -0.0013762 0.0780970 0.1308172 0.4530092 0.4607707 0.4880063 0.5154734 0.6276119 1.0583067 1.1929143 1.2246045 1.5737974 1.9878953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 129 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 129 128 allocate hpanel 0.1 MB dimensions 129 128 allocate spanelus 0.1 MB dimensions 129 128 allocate slen 0.1 MB dimensions 129 128 allocate x2 0.1 MB dimensions 129 128 allocate legendre 1.6 MB dimensions 129 13 128 allocate al,bl (row) 0.0 MB dimensions 129 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 129 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.80000 0.00000 0.00000 28 MATRIX SIZE 129 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -3.3928640 -3.3906571 -3.3906571 -0.8761577 0.0089796 0.2003048 0.2003048 0.3089818 0.4660726 0.4930705 0.4930705 0.5137350 0.9658898 1.2211656 1.3884138 1.6449461 1.6449461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 131 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 131 128 allocate hpanel 0.1 MB dimensions 131 128 allocate spanelus 0.1 MB dimensions 131 128 allocate slen 0.1 MB dimensions 131 128 allocate x2 0.1 MB dimensions 131 128 allocate legendre 1.7 MB dimensions 131 13 128 allocate al,bl (row) 0.0 MB dimensions 131 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 131 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 299.745 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.10000 -0.10000 29 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3930141 -3.3909765 -3.3907643 -0.8694453 0.0146690 0.1614347 0.1882164 0.3303049 0.4842590 0.4922288 0.4930216 0.5125854 0.9816479 1.2056821 1.3466932 1.6416079 1.6812198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 127 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 127 128 allocate hpanel 0.1 MB dimensions 127 128 allocate spanelus 0.1 MB dimensions 127 128 allocate slen 0.1 MB dimensions 127 128 allocate x2 0.1 MB dimensions 127 128 allocate legendre 1.6 MB dimensions 127 13 128 allocate al,bl (row) 0.0 MB dimensions 127 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 127 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 273.118 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.20000 -0.20000 30 MATRIX SIZE 127 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3927354 -3.3915417 -3.3906430 -0.8646941 0.0295204 0.0936306 0.1650391 0.3738619 0.4834602 0.4925745 0.5158967 0.5330871 1.0351533 1.2037619 1.2635875 1.6209994 1.7488671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 133 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 133 128 allocate hpanel 0.1 MB dimensions 133 128 allocate spanelus 0.1 MB dimensions 133 128 allocate slen 0.1 MB dimensions 133 128 allocate x2 0.1 MB dimensions 133 128 allocate legendre 1.7 MB dimensions 133 13 128 allocate al,bl (row) 0.0 MB dimensions 133 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 133 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) 17 Time for los (hamilt) : 0.0 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 17 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 31 MATRIX SIZE 133 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -3.3931939 -3.3908577 -3.3908577 -0.8693103 0.0129712 0.1986697 0.1986697 0.3004546 0.4695433 0.4913533 0.4913533 0.5039188 0.9593264 1.2039910 1.3789256 1.6539602 1.6539602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 136 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 136 128 allocate hpanel 0.1 MB dimensions 136 128 allocate spanelus 0.1 MB dimensions 136 128 allocate slen 0.1 MB dimensions 136 128 allocate x2 0.1 MB dimensions 136 128 allocate legendre 1.7 MB dimensions 136 13 128 allocate al,bl (row) 0.0 MB dimensions 136 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 136 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.40000 0.20000 0.00000 32 MATRIX SIZE 136 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3912923 -3.3899476 -3.3896283 -0.9173972 0.0671035 0.1864084 0.1995521 0.3909072 0.4512480 0.4614362 0.4776889 0.5613465 0.8147038 1.3986287 1.4968598 1.6925026 1.7927373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 133 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 133 128 allocate hpanel 0.1 MB dimensions 133 128 allocate spanelus 0.1 MB dimensions 133 128 allocate slen 0.1 MB dimensions 133 128 allocate x2 0.1 MB dimensions 133 128 allocate legendre 1.7 MB dimensions 133 13 128 allocate al,bl (row) 0.0 MB dimensions 133 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 133 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) 17 Time for los (hamilt) : 0.0 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 17 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 0.30000 -0.10000 33 MATRIX SIZE 133 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3922663 -3.3903212 -3.3898240 -0.8944758 0.0130274 0.1449705 0.1610453 0.4098823 0.4623124 0.4781108 0.5145816 0.6058790 0.8948549 1.2918514 1.4012095 1.6071406 1.8781183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 133 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 133 128 allocate hpanel 0.1 MB dimensions 133 128 allocate spanelus 0.1 MB dimensions 133 128 allocate slen 0.1 MB dimensions 133 128 allocate x2 0.1 MB dimensions 133 128 allocate legendre 1.7 MB dimensions 133 13 128 allocate al,bl (row) 0.0 MB dimensions 133 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 133 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 313.685 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.40000 -0.20000 34 MATRIX SIZE 133 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3931080 -3.3905753 -3.3900448 -0.8746275 -0.0284611 0.1133533 0.1357189 0.4340300 0.4694954 0.4870615 0.5583095 0.6247062 0.9492453 1.2077745 1.3602690 1.5392020 1.9827418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 133 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 133 128 allocate hpanel 0.1 MB dimensions 133 128 allocate spanelus 0.1 MB dimensions 133 128 allocate slen 0.1 MB dimensions 133 128 allocate x2 0.1 MB dimensions 133 128 allocate legendre 1.7 MB dimensions 133 13 128 allocate al,bl (row) 0.0 MB dimensions 133 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 133 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) 17 Time for los (hamilt) : 0.0 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 235.264 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= 0.70000 0.50000 -0.30000 35 MATRIX SIZE 133 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3934280 -3.3906392 -3.3901415 -0.8666821 -0.0443747 0.1024817 0.1268705 0.4528805 0.4649990 0.4893428 0.5817354 0.6235062 0.9653895 1.1828382 1.3480026 1.5137912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 137 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 137 128 allocate hpanel 0.1 MB dimensions 137 128 allocate spanelus 0.1 MB dimensions 137 128 allocate slen 0.1 MB dimensions 137 128 allocate x2 0.1 MB dimensions 137 128 allocate legendre 1.7 MB dimensions 137 13 128 allocate al,bl (row) 0.0 MB dimensions 137 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 137 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) 17 Time for los (hamilt) : 0.0 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 17 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)) : 0.010 7.977 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.20000 0.00000 36 MATRIX SIZE 137 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3922604 -3.3904915 -3.3901686 -0.8907370 0.0151726 0.1710239 0.1716540 0.3710426 0.4688883 0.4873632 0.4958223 0.5588614 0.9395346 1.3135139 1.3497372 1.6165306 1.7465523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 132 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 132 128 allocate hpanel 0.1 MB dimensions 132 128 allocate spanelus 0.1 MB dimensions 132 128 allocate slen 0.1 MB dimensions 132 128 allocate x2 0.1 MB dimensions 132 128 allocate legendre 1.7 MB dimensions 132 13 128 allocate al,bl (row) 0.0 MB dimensions 132 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 132 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.70000 0.30000 -0.10000 37 MATRIX SIZE 132 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3927205 -3.3909084 -3.3903630 -0.8745809 0.0014567 0.1209607 0.1501588 0.3975902 0.4762700 0.4908483 0.5174318 0.5795609 1.0028047 1.2222526 1.3066966 1.5682886 1.8361167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 131 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 131 128 allocate hpanel 0.1 MB dimensions 131 128 allocate spanelus 0.1 MB dimensions 131 128 allocate slen 0.1 MB dimensions 131 128 allocate x2 0.1 MB dimensions 131 128 allocate legendre 1.7 MB dimensions 131 13 128 allocate al,bl (row) 0.0 MB dimensions 131 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 131 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.80000 0.40000 -0.20000 38 MATRIX SIZE 131 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3928771 -3.3912818 -3.3904380 -0.8649981 -0.0025741 0.0864955 0.1341643 0.4280750 0.4685221 0.4906183 0.5404752 0.5886791 1.0608097 1.1645393 1.2793811 1.5335743 1.9286901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 130 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 130 128 allocate hpanel 0.1 MB dimensions 130 128 allocate spanelus 0.1 MB dimensions 130 128 allocate slen 0.1 MB dimensions 130 128 allocate x2 0.1 MB dimensions 130 128 allocate legendre 1.7 MB dimensions 130 13 128 allocate al,bl (row) 0.0 MB dimensions 130 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 130 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) 17 Time for los (hamilt) : 0.0 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 292.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.30000 39 MATRIX SIZE 130 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3927737 -3.3913811 -3.3902975 -0.8662003 -0.0046500 0.0871782 0.1281628 0.4482643 0.4587517 0.4886329 0.5268012 0.6124685 1.0563918 1.1785054 1.2618600 1.5382737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 131 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 131 128 allocate hpanel 0.1 MB dimensions 131 128 allocate spanelus 0.1 MB dimensions 131 128 allocate slen 0.1 MB dimensions 131 128 allocate x2 0.1 MB dimensions 131 128 allocate legendre 1.7 MB dimensions 131 13 128 allocate al,bl (row) 0.0 MB dimensions 131 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 131 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) 17 Time for los (hamilt) : 0.0 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 17 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 0.60000 -0.40000 40 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3925850 -3.3909869 -3.3900553 -0.8776796 -0.0023327 0.1182711 0.1337916 0.4295602 0.4707867 0.4853758 0.5070202 0.6237213 0.9812120 1.2672615 1.2678505 1.5738953 1.9330491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 130 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 130 128 allocate hpanel 0.1 MB dimensions 130 128 allocate spanelus 0.1 MB dimensions 130 128 allocate slen 0.1 MB dimensions 130 128 allocate x2 0.1 MB dimensions 130 128 allocate legendre 1.7 MB dimensions 130 13 128 allocate al,bl (row) 0.0 MB dimensions 130 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 130 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) 17 Time for los (hamilt) : 0.0 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 17 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= 0.80000 0.20000 0.00000 41 MATRIX SIZE 130 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3928003 -3.3908964 -3.3906713 -0.8725344 0.0116198 0.1572069 0.1627990 0.3567400 0.4797872 0.4926921 0.4974664 0.5364885 0.9981235 1.2158783 1.3298617 1.5946367 1.7401202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 124 allocate HS 0.1 MB allocate Z 0.9 MB allocate spanel 0.1 MB dimensions 124 128 allocate hpanel 0.1 MB dimensions 124 128 allocate spanelus 0.1 MB dimensions 124 128 allocate slen 0.1 MB dimensions 124 128 allocate x2 0.1 MB dimensions 124 128 allocate legendre 1.6 MB dimensions 124 13 128 allocate al,bl (row) 0.0 MB dimensions 124 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 124 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) 17 Time for los (hamilt) : 0.0 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 17 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)) : 0.010 6.535 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.30000 -0.10000 42 MATRIX SIZE 124 WEIGHT=48.00 PGR: EIGENVALUES ARE: -3.3926716 -3.3914162 -3.3907245 -0.8649556 0.0265101 0.1003775 0.1456596 0.3912487 0.4790295 0.4920020 0.5077101 0.5486458 1.0531763 1.2002702 1.2711624 1.5480387 1.8234228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 127 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 127 128 allocate hpanel 0.1 MB dimensions 127 128 allocate spanelus 0.1 MB dimensions 127 128 allocate slen 0.1 MB dimensions 127 128 allocate x2 0.1 MB dimensions 127 128 allocate legendre 1.6 MB dimensions 127 13 128 allocate al,bl (row) 0.0 MB dimensions 127 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 127 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) 17 Time for los (hamilt) : 0.0 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 17 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 0.40000 -0.20000 43 MATRIX SIZE 127 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3921629 -3.3921447 -3.3905813 -0.8625266 0.0399118 0.0548352 0.1331415 0.4269367 0.4671289 0.4920780 0.5134977 0.5786409 1.1239676 1.1715787 1.2134954 1.5322449 1.9157190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 129 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 129 128 allocate hpanel 0.1 MB dimensions 129 128 allocate spanelus 0.1 MB dimensions 129 128 allocate slen 0.1 MB dimensions 129 128 allocate x2 0.1 MB dimensions 129 128 allocate legendre 1.6 MB dimensions 129 13 128 allocate al,bl (row) 0.0 MB dimensions 129 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 129 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) 17 Time for los (hamilt) : 0.0 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 17 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 0.20000 0.00000 44 MATRIX SIZE 129 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3929506 -3.3910571 -3.3908951 -0.8665875 0.0213743 0.1528483 0.1586968 0.3519695 0.4876652 0.4895086 0.4915149 0.5206857 1.0016418 1.2037857 1.3247713 1.5881911 1.7441561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 128 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 128 128 allocate hpanel 0.1 MB dimensions 128 128 allocate spanelus 0.1 MB dimensions 128 128 allocate slen 0.1 MB dimensions 128 128 allocate x2 0.1 MB dimensions 128 128 allocate legendre 1.6 MB dimensions 128 13 128 allocate al,bl (row) 0.0 MB dimensions 128 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 128 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) 17 Time for los (hamilt) : 0.0 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 17 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 279.620 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 0.00000 45 MATRIX SIZE 128 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3925512 -3.3914580 -3.3906570 -0.8655793 0.0184382 0.0984218 0.1237368 0.4238229 0.4669860 0.4921888 0.5067572 0.5786195 1.0807729 1.1977299 1.2536420 1.5073134 1.9247404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 129 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 129 128 allocate hpanel 0.1 MB dimensions 129 128 allocate spanelus 0.1 MB dimensions 129 128 allocate slen 0.1 MB dimensions 129 128 allocate x2 0.1 MB dimensions 129 128 allocate legendre 1.6 MB dimensions 129 13 128 allocate al,bl (row) 0.0 MB dimensions 129 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 129 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) 17 Time for los (hamilt) : 0.0 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 286.225 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.10000 46 MATRIX SIZE 129 WEIGHT=24.00 PGR: EIGENVALUES ARE: -3.3923369 -3.3918086 -3.3908187 -0.8621334 0.0382773 0.0725252 0.1171579 0.4460773 0.4503460 0.4917560 0.5095512 0.5711871 1.1368195 1.1714896 1.2401584 1.4685975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 129 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 129 128 allocate hpanel 0.1 MB dimensions 129 128 allocate spanelus 0.1 MB dimensions 129 128 allocate slen 0.1 MB dimensions 129 128 allocate x2 0.1 MB dimensions 129 128 allocate legendre 1.6 MB dimensions 129 13 128 allocate al,bl (row) 0.0 MB dimensions 129 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 129 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) 17 Time for los (hamilt) : 0.0 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 17 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 0.40000 0.00000 47 MATRIX SIZE 129 WEIGHT=12.00 PGR: EIGENVALUES ARE: -3.3923696 -3.3916530 -3.3910504 -0.8621191 0.0473760 0.0921092 0.1086185 0.4218997 0.4683260 0.4915292 0.4955541 0.5556064 1.1023625 1.2130255 1.2518352 1.4563784 1.9260803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 47 ===> TOTAL CPU TIME: 0.1 (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: 1.48764300346375 Maximum CPU time: 1.30000000000000