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 194 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 194 128 allocate hpanel 0.2 MB dimensions 194 128 allocate spanelus 0.2 MB dimensions 194 128 allocate slen 0.2 MB dimensions 194 128 allocate x2 0.2 MB dimensions 194 128 allocate legendre 2.5 MB dimensions 194 13 128 allocate al,bl (row) 0.1 MB dimensions 194 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 194 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)) : 0.010 730.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 973.518 Mflops 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 194 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.8309785 -0.5926163 -0.5926163 -0.5926163 -0.0021267 0.6505127 0.6505127 0.6505127 0.7319598 0.7896753 0.7896753 0.7896753 1.0062140 1.0062140 1.0062140 1.0092069 1.0092069 1.0092069 1.1873485 1.1873485 1.1971565 1.6725197 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= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 178 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8306140 -0.6033144 -0.5932638 -0.5932638 0.0146540 0.6421024 0.6499336 0.6499336 0.7330630 0.7856421 0.7856421 0.7901810 0.9400969 0.9594118 0.9594118 1.0360917 1.0360917 1.0583485 1.2300258 1.2399883 1.2399883 1.7045329 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)) : 0.020 375.983 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 178 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8296281 -0.6303131 -0.5951538 -0.5951538 0.0589927 0.6149988 0.6465818 0.6465818 0.7342493 0.7755587 0.7755587 0.7903550 0.8763093 0.8950362 0.8950362 1.0852139 1.0852139 1.0954971 1.3033335 1.3462330 1.3462330 1.7946515 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= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 175 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8282754 -0.6630200 -0.5977020 -0.5977020 0.1180244 0.5718791 0.6414157 0.6414157 0.7378580 0.7652513 0.7652513 0.7906858 0.8321771 0.8403919 0.8403919 1.1357491 1.1549160 1.1549160 1.3829462 1.4686574 1.4686574 1.9167651 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)) : 0.010 563.975 Mflops 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= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 178 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8269189 -0.6922194 -0.6002242 -0.6002242 0.1788696 0.5206401 0.6351774 0.6351774 0.7438370 0.7563118 0.7563118 0.7910648 0.8022622 0.8022622 0.8079809 1.1864291 1.2348209 1.2348209 1.4407527 1.5923163 1.5923163 1.9401736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 172 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 172 128 allocate hpanel 0.2 MB dimensions 172 128 allocate spanelus 0.2 MB dimensions 172 128 allocate slen 0.2 MB dimensions 172 128 allocate x2 0.2 MB dimensions 172 128 allocate legendre 2.2 MB dimensions 172 13 128 allocate al,bl (row) 0.1 MB dimensions 172 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 172 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 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 678.460 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 172 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.8259203 -0.7118663 -0.6020420 -0.6020420 0.2290934 0.4749004 0.6298393 0.6298393 0.7496683 0.7500953 0.7500953 0.7818485 0.7818485 0.7916956 0.7976053 1.2464849 1.3066590 1.3066590 1.4456572 1.7026038 1.7026038 1.8916410 1.9718201 1.9718201 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 24 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= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 181 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.8255552 -0.7187713 -0.6027078 -0.6027078 0.2506417 0.4545593 0.6276654 0.6276654 0.7471689 0.7471689 0.7518986 0.7753780 0.7753780 0.7917416 0.7945464 1.2843782 1.3379760 1.3379760 1.4237647 1.7644543 1.7644543 1.8818547 1.8957136 1.8957136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 186 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 186 128 allocate hpanel 0.2 MB dimensions 186 128 allocate spanelus 0.2 MB dimensions 186 128 allocate slen 0.2 MB dimensions 186 128 allocate x2 0.2 MB dimensions 186 128 allocate legendre 2.4 MB dimensions 186 13 128 allocate al,bl (row) 0.1 MB dimensions 186 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 186 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)) : 0.010 214.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 857.981 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 186 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.8304955 -0.6029816 -0.5954165 -0.5954165 0.0196348 0.6318866 0.6530744 0.6530744 0.7329862 0.7854082 0.7854082 0.7865882 0.9264810 0.9613360 0.9613360 0.9868748 1.0846578 1.0846578 1.1982475 1.2077678 1.3141235 1.7143284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 180 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 180 128 allocate hpanel 0.2 MB dimensions 180 128 allocate spanelus 0.2 MB dimensions 180 128 allocate slen 0.2 MB dimensions 180 128 allocate x2 0.2 MB dimensions 180 128 allocate legendre 2.3 MB dimensions 180 13 128 allocate al,bl (row) 0.1 MB dimensions 180 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 180 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)) : 0.020 388.800 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 180 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8297188 -0.6230279 -0.5985308 -0.5965001 0.0528574 0.6089329 0.6519907 0.6544970 0.7337471 0.7764768 0.7785710 0.7867473 0.8728862 0.9105134 0.9275126 1.0089457 1.1258870 1.1284252 1.2550507 1.2601594 1.4146324 1.7834477 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)) : 0.010 545.178 Mflops 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= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 176 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8284901 -0.6529262 -0.6017712 -0.5983907 0.1035295 0.5764431 0.6458648 0.6530869 0.7363426 0.7663248 0.7693369 0.7868916 0.8296070 0.8564600 0.8753186 1.0517059 1.1793577 1.1860145 1.3367844 1.3704436 1.5221085 1.8967805 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= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 175 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8271358 -0.6822840 -0.6042843 -0.6015474 0.1587502 0.5368770 0.6396313 0.6487824 0.7420103 0.7573029 0.7608784 0.7866778 0.7997967 0.8192495 0.8296774 1.1051142 1.2437881 1.2606780 1.4146274 1.4939453 1.6228665 1.9528220 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 23 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= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 174 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8260191 -0.7042926 -0.6054031 -0.6051502 0.2066995 0.4980359 0.6370394 0.6419179 0.7481843 0.7509430 0.7540428 0.7811915 0.7838917 0.8012682 0.8018225 1.1705869 1.3032341 1.3260195 1.4588058 1.6190052 1.7055835 1.8793236 1.9849263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 180 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 180 128 allocate hpanel 0.2 MB dimensions 180 128 allocate spanelus 0.2 MB dimensions 180 128 allocate slen 0.2 MB dimensions 180 128 allocate x2 0.2 MB dimensions 180 128 allocate legendre 2.3 MB dimensions 180 13 128 allocate al,bl (row) 0.1 MB dimensions 180 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 180 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 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 777.600 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 180 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8254427 -0.7150095 -0.6081730 -0.6048571 0.2348777 0.4729971 0.6342342 0.6395755 0.7478701 0.7482418 0.7525323 0.7744787 0.7768656 0.7939833 0.7952631 1.2454123 1.3077959 1.3470071 1.4780668 1.7306867 1.7592617 1.8267667 1.9143139 1.9769106 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 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 184.841 Mflops 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= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 177 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8255638 -0.7127714 -0.6097858 -0.6027828 0.2307059 0.4758638 0.6289192 0.6457983 0.7479741 0.7501030 0.7516724 0.7762505 0.7795803 0.7931362 0.7965542 1.2502002 1.3067914 1.3113021 1.4826714 1.6905463 1.7566166 1.8496432 1.9641683 1.9671600 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)) : 0.010 545.178 Mflops 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= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 176 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8263504 -0.6979873 -0.6095089 -0.5997220 0.1956370 0.5056975 0.6281097 0.6523888 0.7464452 0.7524553 0.7557862 0.7837640 0.7954267 0.7969900 0.8073393 1.1877624 1.2313670 1.3162911 1.4466925 1.5860144 1.6849887 1.8997483 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)) : 0.010 526.802 Mflops 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= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 174 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8275860 -0.6731556 -0.6072950 -0.5964600 0.1434035 0.5483847 0.6317157 0.6567882 0.7401635 0.7593824 0.7636808 0.7876059 0.8179457 0.8196672 0.8371987 1.1399802 1.1510681 1.2564186 1.3696344 1.4932041 1.5758806 1.9585027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 179 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 179 128 allocate hpanel 0.2 MB dimensions 179 128 allocate spanelus 0.2 MB dimensions 179 128 allocate slen 0.2 MB dimensions 179 128 allocate x2 0.2 MB dimensions 179 128 allocate legendre 2.3 MB dimensions 179 13 128 allocate al,bl (row) 0.1 MB dimensions 179 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 179 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)) : 0.020 382.356 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 179 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8289390 -0.6433730 -0.6034808 -0.5938870 0.0872174 0.5907374 0.6378399 0.6580464 0.7354652 0.7683148 0.7728128 0.7879627 0.8530575 0.8610428 0.8791556 1.0823762 1.1102328 1.1778194 1.2767082 1.4004259 1.4547200 1.8572562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 182 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 182 128 allocate hpanel 0.2 MB dimensions 182 128 allocate spanelus 0.2 MB dimensions 182 128 allocate slen 0.2 MB dimensions 182 128 allocate x2 0.2 MB dimensions 182 128 allocate legendre 2.3 MB dimensions 182 13 128 allocate al,bl (row) 0.1 MB dimensions 182 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 182 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)) : 0.010 803.809 Mflops Seclr4(Backtransform (CPU)) : 0.010 18.218 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 182 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.8300469 -0.6169584 -0.5983717 -0.5927321 0.0399713 0.6237135 0.6441862 0.6556198 0.7331019 0.7783343 0.7817850 0.7884723 0.9031738 0.9148388 0.9207658 1.0366656 1.0861842 1.1049159 1.2157509 1.3085300 1.3376665 1.7552464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 18 ===> TOTAL CPU TIME: 0.2 (INIT = 0.1 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.2 (INIT = 0.1 + K-POINTS = 0.1) Maximum WALL clock time: 1.54437780380249 Maximum CPU time: 1.09000000000000