NiO 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 -0.12617 0.12617 0.12617 0.12617 -0.12617 0.12617 0.12617 0.12617 -0.12617 0.00000 3.96300 3.96300 3.96300 0.00000 3.96300 3.96300 3.96300 0.00000 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -4.2800 E(BOTTOM)= -4.340 E(TOP)= -4.220 LOCAL ORBITAL :E2_0001: E( 2)= 0.2650 E(BOTTOM)= -0.040 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.599890E+00 0.145296E+00 0.109961E+00 0.354997E+00 0.112724E-01 3 3 3 1 0.702764E+00 0.185160E+00 -0.812769E-01 -0.347192E+00 0.892908E-02 2 2 2 2 0.190089E+00 -0.189837E+00 -0.597837E+00 -0.607557E+00 0.490810E+00 0 0 0 3 0.914543E+00 0.106297E+01 -0.568867E-01 -0.316444E+00 0.273084E-02 0 0 0 4 0.105160E+01 0.181234E+01 -0.383108E-01 -0.283718E+00 0.981201E-03 0 0 0 5 0.116145E+01 0.260653E+01 -0.290481E-01 -0.262286E+00 0.480882E-03 0 0 0 6 0.125795E+01 0.345821E+01 -0.232480E-01 -0.245880E+00 0.270796E-03 0 0 0 7 0.134578E+01 0.436806E+01 -0.192391E-01 -0.232531E+00 0.166106E-03 0 0 0 8 0.142724E+01 0.533445E+01 -0.163009E-01 -0.221294E+00 0.108205E-03 0 0 0 9 0.150372E+01 0.635518E+01 -0.140593E-01 -0.211621E+00 0.737673E-04 0 0 0 10 0.157611E+01 0.742804E+01 -0.122975E-01 -0.203158E+00 0.521342E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.608274E-01 0.113252E+00 0.865663E-01 -0.478400E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86533 4.72076 0.00000 LO COEFFICIENT: l,A,B,C 1 0.77439 6.69578 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08560 0.00000 0.98895 LO COEFFICIENT: l,A,B,C 2 0.97608 0.31036 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)= -0.8250 E(BOTTOM)= -1.630 E(TOP)= -0.020 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 -0.299124E+00 0.418618E+00 0.344471E+00 0.494717E+00 0.102390E+00 1 1 1 1 0.333191E+00 -0.382721E+00 -0.356979E+00 -0.466939E+00 0.122547E+00 0 0 0 2 0.957484E+00 0.760944E+00 -0.745149E-01 -0.364381E+00 0.371809E-02 0 0 0 3 0.114326E+01 0.164853E+01 -0.465448E-01 -0.322681E+00 0.113852E-02 0 0 0 4 0.128626E+01 0.261005E+01 -0.338650E-01 -0.295864E+00 0.507056E-03 0 0 0 5 0.140994E+01 0.366105E+01 -0.263507E-01 -0.275634E+00 0.266977E-03 0 0 0 6 0.152152E+01 0.480003E+01 -0.213516E-01 -0.259367E+00 0.155591E-03 0 0 0 7 0.162438E+01 0.602290E+01 -0.177929E-01 -0.245810E+00 0.973042E-04 0 0 0 8 0.172049E+01 0.732533E+01 -0.151404E-01 -0.234244E+00 0.641531E-04 0 0 0 9 0.181111E+01 0.870332E+01 -0.130954E-01 -0.224203E+00 0.440861E-04 0 0 0 10 0.189714E+01 0.101533E+02 -0.114769E-01 -0.215369E+00 0.313310E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.123550E+00 0.837693E+00 0.919643E+00 0.125548E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96350 0.83666 0.00000 LO COEFFICIENT: l,A,B,C 0 0.29729 0.00000 0.71976 LO COEFFICIENT: l,A,B,C 1 0.95055 0.88721 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= 2.0900000 1.8500000 FRACTIONAL VOLUME WITHIN MT= 0.3072029 0.2130598 ONE/UNIT CELL VOLUME= 0.803337032E-02 LATTICE CONSTANTS ARE: 7.92600 7.92600 7.92600 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.04513 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00143 2. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00143 3. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= 0.00143 4. WAVE= -1 1 1 TAUP= 1.00000 WARPING= 0.00143 5. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00143 6. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00143 7. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= 0.00143 8. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= 0.00143 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.00284 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.00284 3. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00284 4. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00284 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.00284 6. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.00284 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01727 2. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01727 3. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01727 4. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01727 5. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01727 6. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01727 7. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01727 8. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01727 9. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01727 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01727 11. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01727 12. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01727 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= -0.00033 2. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= -0.00033 3. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= -0.00033 4. WAVE= -1 1 3 TAUP= 1.00000 WARPING= -0.00033 5. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= -0.00033 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= -0.00033 7. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= -0.00033 8. WAVE= -1 3 1 TAUP= 1.00000 WARPING= -0.00033 9. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= -0.00033 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= -0.00033 11. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= -0.00033 12. WAVE= -3 1 1 TAUP= 1.00000 WARPING= -0.00033 13. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= -0.00033 14. WAVE= 1 1 3 TAUP= 1.00000 WARPING= -0.00033 15. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= -0.00033 16. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= -0.00033 17. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= -0.00033 18. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= -0.00033 19. WAVE= 1 3 1 TAUP= 1.00000 WARPING= -0.00033 20. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= -0.00033 21. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= -0.00033 22. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= -0.00033 23. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= -0.00033 24. WAVE= 3 1 1 TAUP= 1.00000 WARPING= -0.00033 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= -0.00480 2. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= -0.00480 3. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= -0.00480 4. WAVE= -2 2 2 TAUP= 1.00000 WARPING= -0.00480 5. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= -0.00480 6. WAVE= 2 2 2 TAUP= 1.00000 WARPING= -0.00480 7. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= -0.00480 8. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= -0.00480 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00020 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00020 3. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00020 4. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00020 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00020 6. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00020 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00313 2. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00313 3. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00313 4. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00313 5. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00313 6. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00313 7. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00313 8. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00313 9. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00313 10. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00313 11. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00313 12. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00313 13. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00313 14. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00313 15. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00313 16. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00313 17. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00313 18. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00313 19. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00313 20. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00313 21. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00313 22. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00313 23. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00313 24. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00313 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: -4.2694667 -4.2694667 -4.2694667 -0.9407268 0.2813368 0.2813368 0.2813368 0.3006791 0.3006791 0.3405011 0.3405011 0.3405011 0.6248583 1.8063009 1.9131467 1.9131467 1.9131467 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= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 133 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.2696177 -4.2694885 -4.2694885 -0.9346846 0.2511740 0.2579185 0.2579185 0.2876383 0.2876383 0.3313600 0.3821977 0.3821977 0.6656684 1.6936208 1.8874915 1.8874915 1.9496116 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)) : 0.010 268.562 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= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 139 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.2700252 -4.2695605 -4.2695605 -0.9175482 0.1710269 0.2087926 0.2087926 0.2957077 0.2957077 0.3323080 0.4375454 0.4375454 0.7493306 1.5360556 1.8019882 1.8019882 1.9713795 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)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 134 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.2705330 -4.2696410 -4.2696410 -0.8924139 0.0802501 0.1664751 0.1664751 0.3082747 0.3082747 0.3432474 0.4884819 0.4884819 0.8330526 1.4009591 1.6955005 1.6955005 1.9926779 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 16 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= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 134 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.2710850 -4.2697282 -4.2697282 -0.8648131 0.0007592 0.1344420 0.1344420 0.3211543 0.3211543 0.3586367 0.5297130 0.5297130 0.8915937 1.3091127 1.6040672 1.6040672 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)) : 0.010 299.745 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 131 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -4.2714761 -4.2697843 -4.2697843 -0.8426156 -0.0539008 0.1145587 0.1145587 0.3310187 0.3310187 0.3726507 0.5570757 0.5570757 0.9135688 1.2685704 1.5435713 1.5435713 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 7 MATRIX SIZE 137 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -4.2716367 -4.2698215 -4.2698215 -0.8339798 -0.0735594 0.1077612 0.1077612 0.3344858 0.3344858 0.3785111 0.5664885 0.5664885 0.9156178 1.2604367 1.5223648 1.5223648 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)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 134 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.2696299 -4.2695141 -4.2695141 -0.9327504 0.2195691 0.2657492 0.2657492 0.2772726 0.3023629 0.3560279 0.3560279 0.3832235 0.6812747 1.6977398 1.8441761 1.8441761 1.9438083 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= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 138 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2699313 -4.2695856 -4.2695688 -0.9195418 0.1628196 0.2285797 0.2356479 0.2824708 0.3024367 0.3466211 0.3921624 0.4301478 0.7512434 1.5823883 1.7676959 1.7874359 1.9004421 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= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 133 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2703654 -4.2696664 -4.2696344 -0.8973977 0.0955615 0.1763560 0.1924207 0.2933835 0.3123481 0.3475813 0.4406606 0.4819977 0.8336472 1.4438435 1.6581867 1.7125821 1.9541679 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)) : 0.010 209.715 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= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 128 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2708786 -4.2697415 -4.2697155 -0.8709192 0.0244542 0.1373482 0.1548196 0.3071553 0.3244005 0.3578309 0.4867831 0.5215857 0.9024374 1.3336279 1.5694324 1.6347199 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 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= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 132 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2713362 -4.2698192 -4.2698132 -0.8470512 -0.0330567 0.1141680 0.1274937 0.3205791 0.3329607 0.3694106 0.5257215 0.5434501 0.9399615 1.2709044 1.5098800 1.5723276 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)) : 0.010 299.745 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2715553 -4.2698764 -4.2698330 -0.8337937 -0.0626124 0.1057242 0.1125446 0.3305057 0.3354711 0.3764427 0.5457369 0.5532313 0.9490015 1.2513844 1.4828924 1.5391214 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= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2715051 -4.2698878 -4.2698015 -0.8365290 -0.0567840 0.1106069 0.1115092 0.3309902 0.3330956 0.3749345 0.5299940 0.5644529 0.9475138 1.2556148 1.4875791 1.5435124 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 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= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 132 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2711994 -4.2698488 -4.2697462 -0.8540911 -0.0169063 0.1215196 0.1311423 0.3205369 0.3281565 0.3660185 0.4996823 0.5562724 0.9303448 1.2876661 1.5216099 1.5888346 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= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 128 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2707004 -4.2697515 -4.2696477 -0.8796960 0.0479336 0.1445257 0.1637546 0.3077024 0.3190087 0.3547468 0.4585701 0.5293956 0.8800470 1.3661432 1.5795997 1.6732611 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= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 133 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2702129 -4.2696646 -4.2695645 -0.9054136 0.1245107 0.1778642 0.2054638 0.2951821 0.3092276 0.3480825 0.4105665 0.4871261 0.8025916 1.4851628 1.6552655 1.7913536 1.9985909 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= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 136 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.2698275 -4.2695704 -4.2695085 -0.9250203 0.1985528 0.2185423 0.2433745 0.2867489 0.2999886 0.3550916 0.3647678 0.4352950 0.7200064 1.6112537 1.7555078 1.9340487 1.9368041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 142 allocate HS 0.2 MB allocate Z 1.1 MB allocate spanel 0.1 MB dimensions 142 128 allocate hpanel 0.1 MB dimensions 142 128 allocate spanelus 0.1 MB dimensions 142 128 allocate slen 0.1 MB dimensions 142 128 allocate x2 0.1 MB dimensions 142 128 allocate legendre 1.8 MB dimensions 142 13 128 allocate al,bl (row) 0.0 MB dimensions 142 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 142 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)) : 0.010 381.772 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 142 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.2700407 -4.2696690 -4.2696690 -0.9110520 0.1233238 0.2433495 0.2433495 0.2659214 0.3066629 0.3763632 0.3763632 0.4068447 0.8025114 1.5835929 1.6790515 1.7622034 1.7622034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 135 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 135 128 allocate hpanel 0.1 MB dimensions 135 128 allocate spanelus 0.1 MB dimensions 135 128 allocate slen 0.1 MB dimensions 135 128 allocate x2 0.1 MB dimensions 135 128 allocate legendre 1.7 MB dimensions 135 13 128 allocate al,bl (row) 0.0 MB dimensions 135 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 135 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)) : 0.010 82.012 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 135 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2703457 -4.2697346 -4.2697313 -0.8936490 0.0798949 0.2070074 0.2181494 0.2733493 0.3144445 0.3660283 0.3997082 0.4439213 0.8717428 1.4890327 1.5568856 1.7224571 1.7987254 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= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 132 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2707518 -4.2698411 -4.2698135 -0.8709412 0.0363999 0.1564099 0.1812638 0.2870813 0.3271464 0.3639394 0.4372553 0.4818803 0.9391796 1.3641128 1.4841104 1.6708124 1.8796338 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= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 130 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2711302 -4.2699730 -4.2698782 -0.8485251 -0.0041291 0.1189920 0.1491280 0.3029988 0.3359228 0.3682567 0.4782404 0.5011683 0.9920866 1.2724376 1.4387373 1.6196831 1.9696777 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 306.662 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 -0.33333 23 MATRIX SIZE 132 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2713775 -4.2700888 -4.2698996 -0.8331866 -0.0324785 0.1014022 0.1267258 0.3184423 0.3379442 0.3720763 0.4996662 0.5166305 1.0212904 1.2274015 1.4132390 1.5830571 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)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 130 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2713882 -4.2701336 -4.2698652 -0.8304809 -0.0384565 0.1021047 0.1158052 0.3292627 0.3331354 0.3730298 0.4818980 0.5461281 1.0268365 1.2256229 1.4011100 1.5717876 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 306.662 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 -0.50000 25 MATRIX SIZE 132 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2712206 -4.2701199 -4.2698008 -0.8415125 -0.0193222 0.1164657 0.1187766 0.3233407 0.3320638 0.3720004 0.4533687 0.5600463 1.0072799 1.2615186 1.4047421 1.5924533 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)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 133 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2708922 -4.2700067 -4.2697111 -0.8620799 0.0197733 0.1283374 0.1481099 0.3114634 0.3298539 0.3715649 0.4189508 0.5541523 0.9550344 1.3380852 1.4325927 1.6462453 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= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 128 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.2704956 -4.2698393 -4.2696146 -0.8854598 0.0703442 0.1497157 0.1819215 0.3011461 0.3229077 0.3751064 0.3882300 0.5286421 0.8800064 1.4269706 1.5080169 1.7245380 1.9999582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 142 allocate HS 0.2 MB allocate Z 1.1 MB allocate spanel 0.1 MB dimensions 142 128 allocate hpanel 0.1 MB dimensions 142 128 allocate spanelus 0.1 MB dimensions 142 128 allocate slen 0.1 MB dimensions 142 128 allocate x2 0.1 MB dimensions 142 128 allocate legendre 1.8 MB dimensions 142 13 128 allocate al,bl (row) 0.0 MB dimensions 142 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 142 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)) : 0.010 286.329 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 142 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.2705250 -4.2698528 -4.2698528 -0.8819656 0.0547908 0.2297479 0.2297479 0.2509482 0.3129119 0.3837032 0.3837032 0.4143482 0.9205807 1.4549947 1.4995245 1.7193314 1.7193314 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)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 134 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2707564 -4.2699426 -4.2699251 -0.8648916 0.0322830 0.1937023 0.2103469 0.2641313 0.3248909 0.3728886 0.3948457 0.4342644 0.9677434 1.3647853 1.4446544 1.7002033 1.7578356 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)) : 0.010 306.662 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 -0.16667 30 MATRIX SIZE 132 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2710184 -4.2701017 -4.2699866 -0.8465804 0.0159912 0.1435297 0.1783064 0.2824493 0.3380001 0.3678824 0.4245144 0.4510393 1.0129612 1.2861098 1.3968656 1.6698331 1.8351514 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= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 130 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2711642 -4.2702868 -4.2700020 -0.8320989 0.0059205 0.1043599 0.1498274 0.3012243 0.3414947 0.3674299 0.4499453 0.4654515 1.0601028 1.2268475 1.3668322 1.6388017 1.9172721 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)) : 0.010 214.669 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= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 129 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2711847 -4.2704328 -4.2699541 -0.8260219 -0.0008134 0.0884752 0.1298967 0.3187412 0.3373378 0.3693653 0.4348892 0.5073953 1.1060001 1.1905453 1.3412985 1.6169969 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= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 130 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2711058 -4.2704536 -4.2698935 -0.8304773 -0.0037704 0.0976934 0.1196865 0.3287734 0.3311758 0.3758887 0.4132850 0.5408748 1.1006843 1.2159039 1.3226292 1.6108513 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 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= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 134 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.2710207 -4.2702929 -4.2698217 -0.8439457 0.0021375 0.1195310 0.1220259 0.3191926 0.3355252 0.3905907 0.3910486 0.5579053 1.0361831 1.3016817 1.3268735 1.6220932 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= 0.66667 0.00000 0.00000 35 MATRIX SIZE 130 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.2709008 -4.2700075 -4.2700075 -0.8542704 0.0248011 0.2277658 0.2277658 0.2362858 0.3194975 0.3757200 0.3757200 0.4057564 0.9787335 1.3247741 1.4432500 1.7133069 1.7133069 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= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2710699 -4.2701436 -4.2700743 -0.8417791 0.0226602 0.1868164 0.2117975 0.2599476 0.3341869 0.3656085 0.3785969 0.4070457 0.9888131 1.2982640 1.4047412 1.7077859 1.7476938 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= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2711218 -4.2703424 -4.2701318 -0.8307274 0.0291297 0.1333885 0.1806855 0.2819380 0.3445824 0.3616376 0.4073194 0.4090873 1.0185614 1.2782471 1.3583482 1.6888851 1.8071988 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= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 129 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2710206 -4.2706102 -4.2700957 -0.8242005 0.0423421 0.0826647 0.1525220 0.3024407 0.3422228 0.3650845 0.4001553 0.4564163 1.0717510 1.2523131 1.3151697 1.6635978 1.8812192 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 0.33333 -0.33333 39 MATRIX SIZE 133 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.2709269 -4.2707665 -4.2700320 -0.8241042 0.0272664 0.0744323 0.1317012 0.3202456 0.3356877 0.3755349 0.3936629 0.5033149 1.1389277 1.1961878 1.2969812 1.6363862 1.9872369 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= 0.83333 0.00000 0.00000 40 MATRIX SIZE 133 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.2711885 -4.2701797 -4.2701797 -0.8355183 0.0263871 0.2251702 0.2334559 0.2334559 0.3240609 0.3593815 0.3593815 0.3824625 0.9618255 1.3017203 1.4111720 1.7250756 1.7250756 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= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 132 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2712227 -4.2702664 -4.2702043 -0.8295523 0.0335466 0.1834423 0.2161143 0.2606885 0.3442610 0.3545267 0.3591569 0.3781038 0.9662708 1.3027615 1.3858286 1.7215392 1.7480533 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 0.16667 -0.16667 42 MATRIX SIZE 127 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.2711277 -4.2704398 -4.2701653 -0.8254535 0.0440386 0.1269490 0.1828187 0.2829045 0.3469358 0.3582286 0.3833483 0.4020817 1.0081036 1.3013629 1.3363572 1.7001429 1.7959629 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 43 MATRIX SIZE 133 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -4.2712809 -4.2702334 -4.2702334 -0.8290894 0.0336143 0.2212622 0.2378732 0.2378732 0.3257418 0.3507030 0.3507030 0.3674839 0.9446759 1.3069042 1.4007907 1.7325195 1.7325195 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)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 134 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2701861 -4.2697023 -4.2696117 -0.9040757 0.1121458 0.1966302 0.2159608 0.2863048 0.3121287 0.3677090 0.3802552 0.4690212 0.8206751 1.5126675 1.6131527 1.7811960 1.8665170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 135 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 135 128 allocate hpanel 0.1 MB dimensions 135 128 allocate spanelus 0.1 MB dimensions 135 128 allocate slen 0.1 MB dimensions 135 128 allocate x2 0.1 MB dimensions 135 128 allocate legendre 1.7 MB dimensions 135 13 128 allocate al,bl (row) 0.0 MB dimensions 135 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 135 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)) : 0.010 328.050 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 -0.08333 45 MATRIX SIZE 135 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2705992 -4.2698371 -4.2696878 -0.8816206 0.0579254 0.1567678 0.1806979 0.2962957 0.3224129 0.3632407 0.4150520 0.5105604 0.8971754 1.4047532 1.5159079 1.6985780 1.9356066 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 229.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 132 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2710240 -4.2699451 -4.2697766 -0.8573323 0.0057902 0.1259701 0.1466360 0.3086961 0.3307414 0.3668009 0.4551946 0.5370196 0.9605898 1.3047892 1.4628014 1.6239825 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 16 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 306.662 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 -0.25000 47 MATRIX SIZE 132 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2713426 -4.2700111 -4.2698533 -0.8381239 -0.0331124 0.1082103 0.1233108 0.3213905 0.3352425 0.3719757 0.4891093 0.5452399 0.9960374 1.2475066 1.4346093 1.5742096 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)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 129 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2714597 -4.2700064 -4.2698736 -0.8307305 -0.0475992 0.1029938 0.1148621 0.3290118 0.3347189 0.3742065 0.5054209 0.5433736 1.0049868 1.2314115 1.4263625 1.5567262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 135 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 135 128 allocate hpanel 0.1 MB dimensions 135 128 allocate spanelus 0.1 MB dimensions 135 128 allocate slen 0.1 MB dimensions 135 128 allocate x2 0.1 MB dimensions 135 128 allocate legendre 1.7 MB dimensions 135 13 128 allocate al,bl (row) 0.0 MB dimensions 135 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 135 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)) : 0.010 328.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 135 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2706091 -4.2698865 -4.2697985 -0.8762711 0.0476231 0.1857323 0.1950102 0.2807390 0.3232439 0.3786917 0.3859210 0.4677624 0.9330020 1.4339257 1.4441626 1.7039462 1.8101406 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= 0.58333 0.25000 -0.08333 50 MATRIX SIZE 133 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2709141 -4.2700427 -4.2698825 -0.8559087 0.0198958 0.1458320 0.1665288 0.2938455 0.3335482 0.3714166 0.4098512 0.4927496 0.9935088 1.3238873 1.4031946 1.6582038 1.8864155 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)) : 0.010 306.662 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 -0.16667 51 MATRIX SIZE 132 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2711562 -4.2701930 -4.2699598 -0.8379723 -0.0016198 0.1121386 0.1417083 0.3072957 0.3386150 0.3696049 0.4409628 0.5020890 1.0466480 1.2434064 1.3810931 1.6134630 1.9766209 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= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 131 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2712574 -4.2702905 -4.2699864 -0.8280723 -0.0141593 0.0963648 0.1254062 0.3207128 0.3368340 0.3696257 0.4566313 0.5094570 1.0838002 1.2007052 1.3685236 1.5862075 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 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= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 132 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2712288 -4.2703188 -4.2699519 -0.8297243 -0.0139649 0.1002362 0.1199392 0.3258614 0.3336229 0.3710319 0.4416428 0.5290075 1.0834099 1.2104108 1.3580374 1.5859791 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 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= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 132 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2710756 -4.2702366 -4.2698671 -0.8423348 -0.0001427 0.1181794 0.1279685 0.3169008 0.3354503 0.3754243 0.4147567 0.5415158 1.0393388 1.2741455 1.3574950 1.6127319 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= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2708329 -4.2700570 -4.2697521 -0.8615605 0.0248268 0.1360723 0.1544767 0.3061853 0.3320996 0.3843208 0.3903491 0.5358987 0.9713398 1.3715724 1.3811029 1.6576338 1.9796134 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= 0.66667 0.16667 0.00000 56 MATRIX SIZE 133 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2709608 -4.2700851 -4.2700038 -0.8502126 0.0219930 0.1819577 0.1832295 0.2775883 0.3326020 0.3770062 0.3784521 0.4425565 0.9994641 1.3130479 1.4020477 1.6831191 1.7904196 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= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 129 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2710748 -4.2702514 -4.2700708 -0.8360239 0.0204264 0.1368656 0.1632367 0.2945282 0.3411652 0.3667397 0.3951477 0.4516268 1.0374701 1.2721408 1.3626587 1.6465696 1.8645366 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= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 127 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2710724 -4.2704663 -4.2700838 -0.8263298 0.0256199 0.0965428 0.1431124 0.3088846 0.3416369 0.3645535 0.4116346 0.4630919 1.0876304 1.2330973 1.3366963 1.6135965 1.9443096 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= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 129 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2710100 -4.2706217 -4.2700532 -0.8240939 0.0230581 0.0823303 0.1280182 0.3229982 0.3359522 0.3693848 0.4040585 0.4941034 1.1487883 1.1886730 1.3126389 1.5988834 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= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 131 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2710319 -4.2705136 -4.2699693 -0.8300400 0.0077594 0.0998495 0.1206289 0.3270118 0.3334648 0.3815019 0.3919068 0.5250916 1.1220876 1.2185440 1.3081928 1.6018450 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= 0.83333 0.16667 0.00000 61 MATRIX SIZE 132 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2711447 -4.2702374 -4.2701845 -0.8328823 0.0287678 0.1754617 0.1851677 0.2800039 0.3410358 0.3601102 0.3669716 0.4060051 0.9932399 1.2947659 1.3793163 1.6795475 1.7929247 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= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 127 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2710976 -4.2704109 -4.2701871 -0.8259048 0.0419278 0.1283925 0.1637192 0.2982905 0.3468478 0.3575609 0.3743484 0.4184689 1.0281835 1.2927233 1.3411711 1.6381699 1.8593726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 126 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 126 128 allocate hpanel 0.1 MB dimensions 126 128 allocate spanelus 0.1 MB dimensions 126 128 allocate slen 0.1 MB dimensions 126 128 allocate x2 0.1 MB dimensions 126 128 allocate legendre 1.6 MB dimensions 126 13 128 allocate al,bl (row) 0.0 MB dimensions 126 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 126 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 0.33333 -0.16667 63 MATRIX SIZE 126 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2709360 -4.2706812 -4.2701329 -0.8226997 0.0599168 0.0742907 0.1439882 0.3109221 0.3430925 0.3642587 0.3845854 0.4516195 1.0859347 1.2754481 1.2975983 1.6118350 1.9345506 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)) : 0.010 286.225 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 129 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.2711935 -4.2702819 -4.2702343 -0.8270174 0.0389167 0.1735810 0.1861662 0.2833457 0.3508557 0.3509707 0.3525284 0.3877608 0.9794067 1.3039385 1.3721518 1.6786903 1.7971960 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= 0.66667 0.33333 0.00000 65 MATRIX SIZE 127 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2710118 -4.2702511 -4.2699632 -0.8403055 0.0131967 0.1339679 0.1364501 0.3099167 0.3379578 0.3805202 0.3856406 0.5000457 1.0546476 1.2791738 1.3431972 1.6218598 1.9533935 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)) : 0.010 71.556 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 129 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2710617 -4.2704364 -4.2700722 -0.8284999 0.0157106 0.1049294 0.1261441 0.3212344 0.3375036 0.3691462 0.4022053 0.4915387 1.1153202 1.2230651 1.3295016 1.5807899 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)) : 0.000 Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 129 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2710683 -4.2705089 -4.2701129 -0.8240903 0.0195494 0.0907102 0.1230075 0.3266549 0.3347509 0.3654306 0.4139442 0.4831465 1.1642144 1.1757559 1.3311595 1.5619785 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)) : 0.010 254.217 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 124 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2710230 -4.2704071 -4.2701778 -0.8270692 0.0347146 0.1267316 0.1315108 0.3170771 0.3424198 0.3627063 0.3759178 0.4504454 1.0754498 1.2731742 1.3313227 1.5836631 1.9473511 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 16 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= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 127 WEIGHT=48.00 PGR: EIGENVALUES ARE: -4.2709124 -4.2706194 -4.2702511 -0.8221850 0.0550145 0.0903313 0.1228872 0.3277541 0.3425790 0.3589700 0.3783076 0.4507626 1.1187909 1.2681058 1.3127909 1.5339148 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 16 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 0.50000 -0.16667 70 MATRIX SIZE 127 WEIGHT=24.00 PGR: EIGENVALUES ARE: -4.2708855 -4.2706742 -4.2701897 -0.8227069 0.0448824 0.0874550 0.1195812 0.3326487 0.3358062 0.3656833 0.3818218 0.4684438 1.1475598 1.2382229 1.3037402 1.5404156 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 0.33333 0.00000 71 MATRIX SIZE 129 WEIGHT=12.00 PGR: EIGENVALUES ARE: -4.2710061 -4.2704819 -4.2703187 -0.8228226 0.0552544 0.1236447 0.1256555 0.3239094 0.3508436 0.3538325 0.3564460 0.4286558 1.0677123 1.2990964 1.3280795 1.5579441 1.9480551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 125 allocate HS 0.1 MB allocate Z 1.0 MB allocate spanel 0.1 MB dimensions 125 128 allocate hpanel 0.1 MB dimensions 125 128 allocate spanelus 0.1 MB dimensions 125 128 allocate slen 0.1 MB dimensions 125 128 allocate x2 0.1 MB dimensions 125 128 allocate legendre 1.6 MB dimensions 125 13 128 allocate al,bl (row) 0.0 MB dimensions 125 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 125 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= 1.00000 0.50000 0.00000 72 MATRIX SIZE 125 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -4.2707357 -4.2707357 -4.2703511 -0.8206824 0.0835319 0.0835319 0.1025154 0.3469446 0.3469446 0.3509109 0.3573932 0.4433903 1.1308967 1.3034187 1.3034187 1.4809248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> 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: 1.86136412620544 Maximum CPU time: 1.68000000000000