CmC-PM 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 -0.10626 0.10626 0.10626 0.10626 -0.10626 0.10626 0.10626 0.10626 -0.10626 0.00000 4.70542 4.70542 4.70542 0.00000 4.70542 4.70542 4.70542 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.8600 E(BOTTOM)= -3.070 E(TOP)= -2.650 LOCAL ORBITAL :E1_0001: E( 1)= -0.6200 E(BOTTOM)= -1.220 E(TOP)= -0.020 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7450 E(BOTTOM)= 0.550 E(TOP)= 0.940 APW+lo :E2_0001: E( 2)= 0.8000 E(BOTTOM)= 0.570 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.567244E+00 0.296406E+00 -0.278267E-01 -0.296604E+00 0.288603E-01 6 6 6 1 0.189499E+00 -0.268605E+00 -0.299187E+00 -0.420303E+00 0.152635E+00 4 4 4 2 -0.433012E+00 0.782734E-01 0.141472E+00 0.343964E+00 0.320961E-01 3 3 3 3 -0.123837E+00 0.128129E+00 0.630924E+00 0.639671E+00 0.818639E+00 1 1 1 4 0.752464E+00 0.940863E+00 -0.530870E-01 -0.279015E+00 0.394423E-02 0 0 0 5 0.858311E+00 0.149647E+01 -0.355471E-01 -0.248385E+00 0.134034E-02 0 0 0 6 0.941043E+00 0.206506E+01 -0.272860E-01 -0.229893E+00 0.671935E-03 0 0 0 7 0.101323E+01 0.266253E+01 -0.221053E-01 -0.215985E+00 0.388681E-03 0 0 0 8 0.107874E+01 0.329180E+01 -0.184937E-01 -0.204736E+00 0.244522E-03 0 0 0 9 0.113944E+01 0.395316E+01 -0.158199E-01 -0.195280E+00 0.162955E-03 0 0 0 10 0.119641E+01 0.464608E+01 -0.137592E-01 -0.187134E+00 0.113366E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.107042E+00 0.160519E+00 0.242848E+00 -0.148481E+00 0 5 0 1 -0.105425E+00 -0.566702E+00 0.921842E+00 0.151262E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.27743 5.65533 0.00000 LO COEFFICIENT: l,A,B,C 0 0.17773 0.00000 0.94186 LO COEFFICIENT: l,A,B,C 1 0.97072 0.61484 0.00000 LO COEFFICIENT: l,A,B,C 1 0.36406 0.00000 0.65439 LO COEFFICIENT: l,A,B,C 2 0.87683 2.68376 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98459 0.19326 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)= -0.7100 E(BOTTOM)= -0.710 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.559392E+00 0.164476E-03 0.192361E+00 0.446853E+00 0.388950E-01 1 1 1 1 0.510395E+00 -0.100637E+00 -0.228448E+00 -0.444788E+00 0.613751E-01 0 0 0 2 0.867690E+00 0.692649E+00 -0.741248E-01 -0.347294E+00 0.453761E-02 0 0 0 3 0.102570E+01 0.141198E+01 -0.474976E-01 -0.309115E+00 0.148452E-02 0 0 0 4 0.115044E+01 0.219834E+01 -0.347992E-01 -0.283794E+00 0.673054E-03 0 0 0 5 0.125912E+01 0.305991E+01 -0.271658E-01 -0.264552E+00 0.357212E-03 0 0 0 6 0.135751E+01 0.399460E+01 -0.220550E-01 -0.249037E+00 0.209134E-03 0 0 0 7 0.144839E+01 0.499877E+01 -0.184031E-01 -0.236088E+00 0.131184E-03 0 0 0 8 0.153343E+01 0.606873E+01 -0.156746E-01 -0.225028E+00 0.866758E-04 0 0 0 9 0.161369E+01 0.720111E+01 -0.135673E-01 -0.215421E+00 0.596590E-04 0 0 0 10 0.168995E+01 0.839291E+01 -0.118972E-01 -0.206963E+00 0.424503E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.329091E+00 0.439042E+00 0.972441E+00 0.459378E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86746 2.52261 0.00000 LO COEFFICIENT: l,A,B,C 0 1.30921 0.00000 -2.22541 LO COEFFICIENT: l,A,B,C 1 0.87492 1.95474 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 = 0.1 R-MT= 2.5000000 2.0000000 FRACTIONAL VOLUME WITHIN MT= 0.3141112 0.1608249 ONE/UNIT CELL VOLUME= 0.479926601E-02 LATTICE CONSTANTS ARE: 9.41084 9.41084 9.41084 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.07835 K= -1 -1 -1 IND= 8 1. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00404 2. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00404 3. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00404 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00404 5. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00404 6. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00404 7. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00404 8. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00404 K= 0 0 -2 IND= 6 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.04216 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.04216 3. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.04216 4. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.04216 5. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.04216 6. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.04216 K= 0 -2 -2 IND=12 1. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01553 2. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01553 3. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01553 4. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01553 5. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01553 6. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01553 7. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01553 8. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01553 9. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01553 10. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01553 11. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01553 12. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01553 K= -1 -1 -3 IND=24 1. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00619 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00619 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00619 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00619 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00619 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00619 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00619 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00619 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00619 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00619 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00619 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00619 13. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00619 14. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00619 15. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00619 16. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00619 17. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00619 18. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00619 19. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00619 20. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00619 21. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00619 22. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00619 23. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00619 24. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00619 K= -2 -2 -2 IND= 8 1. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00718 2. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00718 3. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00718 4. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00718 5. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00718 6. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00718 7. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00718 8. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00718 K= 0 0 -4 IND= 6 1. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00447 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00447 3. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00447 4. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00447 5. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00447 6. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00447 K= -1 -3 -3 IND=24 1. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00749 2. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00749 3. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00749 4. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00749 5. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00749 6. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00749 7. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00749 8. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00749 9. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00749 10. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00749 11. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00749 12. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00749 13. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00749 14. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00749 15. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00749 16. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00749 17. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00749 18. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00749 19. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00749 20. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00749 21. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00749 22. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00749 23. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00749 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00749 K= 0 -2 -4 IND=24 Matrix size 173 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 173 128 allocate hpanel 0.2 MB dimensions 173 128 allocate spanelus 0.2 MB dimensions 173 128 allocate slen 0.2 MB dimensions 173 128 allocate x2 0.2 MB dimensions 173 128 allocate legendre 2.2 MB dimensions 173 13 128 allocate al,bl (row) 0.1 MB dimensions 173 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 173 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 517.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 690.362 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 173 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8264920 -0.6770552 -0.6270317 -0.6019047 0.1605468 0.5397553 0.6367739 0.6805038 0.7436240 0.7551294 0.7618666 0.7802008 0.7921486 0.8287819 0.8328566 1.0938932 1.2579122 1.3153674 1.3584300 1.5277784 1.6914127 1.9118781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 173 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 173 128 allocate hpanel 0.2 MB dimensions 173 128 allocate spanelus 0.2 MB dimensions 173 128 allocate slen 0.2 MB dimensions 173 128 allocate x2 0.2 MB dimensions 173 128 allocate legendre 2.2 MB dimensions 173 13 128 allocate al,bl (row) 0.1 MB dimensions 173 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 173 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 517.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 690.362 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 173 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8255099 -0.6798774 -0.6274552 -0.6206219 0.1159897 0.6222401 0.6761689 0.6818509 0.7443620 0.7573077 0.7643145 0.7696574 0.7754644 0.8298723 0.8982068 0.9821315 1.3490080 1.4104358 1.4110734 1.4322967 1.7347927 1.8523085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 175 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 175 128 allocate hpanel 0.2 MB dimensions 175 128 allocate spanelus 0.2 MB dimensions 175 128 allocate slen 0.2 MB dimensions 175 128 allocate x2 0.2 MB dimensions 175 128 allocate legendre 2.2 MB dimensions 175 13 128 allocate al,bl (row) 0.1 MB dimensions 175 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 175 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 714.583 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 -0.08333 57 MATRIX SIZE 175 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8247332 -0.6863120 -0.6370019 -0.6238608 0.1245284 0.6208563 0.6844503 0.7013620 0.7514474 0.7538360 0.7624058 0.7673564 0.7717326 0.8083718 0.8680062 1.0146131 1.3709737 1.4275985 1.4449676 1.5459857 1.7290693 1.7686021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 176 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 176 128 allocate hpanel 0.2 MB dimensions 176 128 allocate spanelus 0.2 MB dimensions 176 128 allocate slen 0.2 MB dimensions 176 128 allocate x2 0.2 MB dimensions 176 128 allocate legendre 2.2 MB dimensions 176 13 128 allocate al,bl (row) 0.1 MB dimensions 176 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 176 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 181.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 726.903 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 -0.16667 58 MATRIX SIZE 176 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8242789 -0.6869013 -0.6489821 -0.6234207 0.1402464 0.6000039 0.6824262 0.7237716 0.7523001 0.7566146 0.7607595 0.7665565 0.7734903 0.7955366 0.8404587 1.0603154 1.3079429 1.4448105 1.5221580 1.6013465 1.6852403 1.8164597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 175 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 175 128 allocate hpanel 0.2 MB dimensions 175 128 allocate spanelus 0.2 MB dimensions 175 128 allocate slen 0.2 MB dimensions 175 128 allocate x2 0.2 MB dimensions 175 128 allocate legendre 2.2 MB dimensions 175 13 128 allocate al,bl (row) 0.1 MB dimensions 175 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 175 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 178.646 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 714.583 Mflops 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 175 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8242694 -0.6833161 -0.6582930 -0.6191083 0.1591340 0.5738893 0.6727098 0.7244663 0.7519299 0.7552244 0.7625009 0.7681085 0.7765653 0.7956005 0.8197243 1.1324401 1.2410686 1.4072159 1.5131508 1.6313156 1.7659212 1.8725068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 178 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 178 128 allocate hpanel 0.2 MB dimensions 178 128 allocate spanelus 0.2 MB dimensions 178 128 allocate slen 0.2 MB dimensions 178 128 allocate x2 0.2 MB dimensions 178 128 allocate legendre 2.3 MB dimensions 178 13 128 allocate al,bl (row) 0.1 MB dimensions 178 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 178 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 751.967 Mflops 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 178 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8247081 -0.6846990 -0.6531302 -0.6127414 0.1749917 0.5491808 0.6564596 0.7107562 0.7506227 0.7553751 0.7578912 0.7712512 0.7795436 0.8039613 0.8101272 1.1860382 1.2246923 1.3553759 1.4438236 1.7120665 1.7997457 1.8092880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 176 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 176 128 allocate hpanel 0.2 MB dimensions 176 128 allocate spanelus 0.2 MB dimensions 176 128 allocate slen 0.2 MB dimensions 176 128 allocate x2 0.2 MB dimensions 176 128 allocate legendre 2.2 MB dimensions 176 13 128 allocate al,bl (row) 0.1 MB dimensions 176 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 176 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 726.903 Mflops 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 176 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8243073 -0.6887980 -0.6349418 -0.6309314 0.0925267 0.6630668 0.6881543 0.7407110 0.7533753 0.7547977 0.7630164 0.7654168 0.7692390 0.8022101 0.9081649 0.9838579 1.3930475 1.4293506 1.4872292 1.4982381 1.6745804 1.7538452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 176 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 176 128 allocate hpanel 0.2 MB dimensions 176 128 allocate spanelus 0.2 MB dimensions 176 128 allocate slen 0.2 MB dimensions 176 128 allocate x2 0.2 MB dimensions 176 128 allocate legendre 2.2 MB dimensions 176 13 128 allocate al,bl (row) 0.1 MB dimensions 176 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 176 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 726.903 Mflops 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 176 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8239742 -0.6861999 -0.6468833 -0.6311835 0.1045618 0.6433723 0.6906863 0.7495078 0.7587870 0.7591406 0.7656292 0.7701782 0.7728477 0.7915941 0.8745173 1.0108901 1.3650701 1.4528843 1.4889602 1.5866604 1.6070221 1.8070846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 174 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 174 128 allocate hpanel 0.2 MB dimensions 174 128 allocate spanelus 0.2 MB dimensions 174 128 allocate slen 0.2 MB dimensions 174 128 allocate x2 0.2 MB dimensions 174 128 allocate legendre 2.2 MB dimensions 174 13 128 allocate al,bl (row) 0.1 MB dimensions 174 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 174 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 702.403 Mflops 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 174 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8239600 -0.6771100 -0.6633469 -0.6264505 0.1289213 0.6129136 0.6863359 0.7430381 0.7566448 0.7574292 0.7665577 0.7723656 0.7736647 0.7912695 0.8444064 1.0551485 1.2992765 1.4556504 1.5320340 1.5463942 1.6937871 1.8834561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 173 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 173 128 allocate hpanel 0.2 MB dimensions 173 128 allocate spanelus 0.2 MB dimensions 173 128 allocate slen 0.2 MB dimensions 173 128 allocate x2 0.2 MB dimensions 173 128 allocate legendre 2.2 MB dimensions 173 13 128 allocate al,bl (row) 0.1 MB dimensions 173 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 173 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 690.362 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 173 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.8238680 -0.6913878 -0.6376527 -0.6349804 0.0815477 0.6687988 0.6902598 0.7528661 0.7593519 0.7611005 0.7664362 0.7687821 0.7877062 0.7923735 0.9111749 0.9865280 1.4098492 1.4292394 1.5087465 1.5206628 1.6017960 1.7511046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 175 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 175 128 allocate hpanel 0.2 MB dimensions 175 128 allocate spanelus 0.2 MB dimensions 175 128 allocate slen 0.2 MB dimensions 175 128 allocate x2 0.2 MB dimensions 175 128 allocate legendre 2.2 MB dimensions 175 13 128 allocate al,bl (row) 0.1 MB dimensions 175 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 175 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 714.583 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 175 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8251646 -0.6844114 -0.6385318 -0.6155013 0.1522646 0.5741503 0.6666324 0.6922347 0.7501296 0.7528181 0.7608419 0.7721656 0.7757347 0.8147803 0.8366765 1.0688212 1.3292079 1.3852519 1.4029311 1.5966006 1.7637966 1.7977994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 177 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 177 128 allocate hpanel 0.2 MB dimensions 177 128 allocate spanelus 0.2 MB dimensions 177 128 allocate slen 0.2 MB dimensions 177 128 allocate x2 0.2 MB dimensions 177 128 allocate legendre 2.2 MB dimensions 177 13 128 allocate al,bl (row) 0.1 MB dimensions 177 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 177 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 739.364 Mflops 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 177 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8245092 -0.6862079 -0.6478063 -0.6208266 0.1578465 0.5708857 0.6848686 0.7037142 0.7517026 0.7564795 0.7599610 0.7668192 0.7770429 0.8003779 0.8235089 1.1153088 1.2571805 1.4257026 1.4651151 1.6554984 1.7525575 1.8195030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 175 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 175 128 allocate hpanel 0.2 MB dimensions 175 128 allocate spanelus 0.2 MB dimensions 175 128 allocate slen 0.2 MB dimensions 175 128 allocate x2 0.2 MB dimensions 175 128 allocate legendre 2.2 MB dimensions 175 13 128 allocate al,bl (row) 0.1 MB dimensions 175 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 175 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 535.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 714.583 Mflops 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 175 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8242698 -0.6865692 -0.6510025 -0.6232718 0.1599212 0.5683086 0.6922144 0.7099124 0.7522560 0.7570260 0.7614014 0.7657113 0.7780808 0.7944420 0.8184582 1.1733653 1.1804052 1.4448613 1.5553550 1.5684028 1.7927185 1.8353706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 181 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 181 128 allocate hpanel 0.2 MB dimensions 181 128 allocate spanelus 0.2 MB dimensions 181 128 allocate slen 0.2 MB dimensions 181 128 allocate x2 0.2 MB dimensions 181 128 allocate legendre 2.3 MB dimensions 181 13 128 allocate al,bl (row) 0.1 MB dimensions 181 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 181 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 790.632 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 0.00000 68 MATRIX SIZE 181 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8242020 -0.6834409 -0.6467538 -0.6308376 0.1275146 0.6102899 0.6999681 0.7260402 0.7552808 0.7589368 0.7622890 0.7631432 0.7738071 0.7974773 0.8453809 1.0576794 1.3042125 1.4392266 1.4790349 1.6173275 1.6825174 1.8321508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 176 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 176 128 allocate hpanel 0.2 MB dimensions 176 128 allocate spanelus 0.2 MB dimensions 176 128 allocate slen 0.2 MB dimensions 176 128 allocate x2 0.2 MB dimensions 176 128 allocate legendre 2.2 MB dimensions 176 13 128 allocate al,bl (row) 0.1 MB dimensions 176 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 176 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 726.903 Mflops 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 176 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8239582 -0.6761700 -0.6585518 -0.6334174 0.1368809 0.5939364 0.7069173 0.7303216 0.7599678 0.7615978 0.7637871 0.7679269 0.7768021 0.7906721 0.8300052 1.1052444 1.2297224 1.4899480 1.4933972 1.5488101 1.7615169 1.8942087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 176 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 176 128 allocate hpanel 0.2 MB dimensions 176 128 allocate spanelus 0.2 MB dimensions 176 128 allocate slen 0.2 MB dimensions 176 128 allocate x2 0.2 MB dimensions 176 128 allocate legendre 2.2 MB dimensions 176 13 128 allocate al,bl (row) 0.1 MB dimensions 176 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 176 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) 25 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 726.903 Mflops 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 176 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8240719 -0.6750000 -0.6622618 -0.6287072 0.1481054 0.5802171 0.7041545 0.7205965 0.7569851 0.7594082 0.7641524 0.7655207 0.7782439 0.7937518 0.8223375 1.1681028 1.1710692 1.4671226 1.4860675 1.5808454 1.7932813 1.9213268 1.9627378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 175 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 175 128 allocate hpanel 0.2 MB dimensions 175 128 allocate spanelus 0.2 MB dimensions 175 128 allocate slen 0.2 MB dimensions 175 128 allocate x2 0.2 MB dimensions 175 128 allocate legendre 2.2 MB dimensions 175 13 128 allocate al,bl (row) 0.1 MB dimensions 175 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 175 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) 25 Time for los (hamilt) : 0.0 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)) : 0.010 714.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 16.844 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 175 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.8238498 -0.6806852 -0.6497200 -0.6386448 0.1162641 0.6206977 0.7025002 0.7437406 0.7596724 0.7638170 0.7672384 0.7739537 0.7795249 0.7873926 0.8462516 1.0553203 1.2945180 1.4513089 1.5101902 1.5597128 1.6886152 1.8555324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 181 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 181 128 allocate hpanel 0.2 MB dimensions 181 128 allocate spanelus 0.2 MB dimensions 181 128 allocate slen 0.2 MB dimensions 181 128 allocate x2 0.2 MB dimensions 181 128 allocate legendre 2.3 MB dimensions 181 13 128 allocate al,bl (row) 0.1 MB dimensions 181 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 181 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) 25 Time for los (hamilt) : 0.0 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 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 790.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 18.838 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 181 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.8238421 -0.6655565 -0.6655565 -0.6404386 0.1363823 0.5903085 0.7230208 0.7230208 0.7614147 0.7614147 0.7719813 0.7719813 0.7781235 0.7870277 0.8234351 1.1625631 1.1625631 1.4823423 1.5108446 1.5245268 1.7941348 1.9602988 1.9602988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 18 ===> TOTAL CPU TIME: 0.1 (INIT = 0.1 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.2 (INIT = 0.1 + K-POINTS = 0.0) Maximum WALL clock time: 1.14922809600830 Maximum CPU time: 1.01000000000000