UO2 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.50 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.09671 0.09671 0.09671 0.09671 -0.09671 0.09671 0.09671 0.09671 -0.09671 0.00000 5.17029 5.17029 5.17029 0.00000 5.17029 5.17029 5.17029 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4430 E(BOTTOM)= -2.960 E(TOP)= -1.926 LOCAL ORBITAL :E1_0001: E( 1)= -0.4390 E(BOTTOM)= -1.450 E(TOP)= 0.572 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4550 E(BOTTOM)= 0.455 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.527604E+00 0.594154E+00 0.855568E-01 -0.243952E+00 0.703737E-01 6 6 6 1 0.245814E+00 -0.397187E+00 -0.224003E+00 -0.368525E+00 0.688833E-01 4 4 4 2 -0.532442E+00 0.277881E-03 0.108731E+00 0.337190E+00 0.152510E-01 3 3 3 3 -0.339180E+00 0.239736E-02 0.350803E+00 0.526986E+00 0.218345E+00 1 1 1 4 0.810383E+00 0.105491E+01 -0.540700E-01 -0.291945E+00 0.354479E-02 0 0 0 5 0.931057E+00 0.170926E+01 -0.352527E-01 -0.257555E+00 0.112590E-02 0 0 0 6 0.102314E+01 0.237184E+01 -0.268295E-01 -0.237673E+00 0.551796E-03 0 0 0 7 0.110280E+01 0.306552E+01 -0.216450E-01 -0.222961E+00 0.315630E-03 0 0 0 8 0.117480E+01 0.379480E+01 -0.180653E-01 -0.211164E+00 0.197275E-03 0 0 0 9 0.124134E+01 0.456047E+01 -0.154301E-01 -0.201298E+00 0.130925E-03 0 0 0 10 0.130370E+01 0.536215E+01 -0.134067E-01 -0.192827E+00 0.908299E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.177486E+00 0.272363E+00 0.505905E+00 -0.225036E+00 0 5 0 1 0.685510E-01 -0.638686E+00 0.977947E+00 0.547917E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.52156 -3.21628 0.00000 LO COEFFICIENT: l,A,B,C 0 0.27902 0.00000 0.82944 LO COEFFICIENT: l,A,B,C 1 0.96094 1.05451 0.00000 LO COEFFICIENT: l,A,B,C 1 0.38223 0.00000 -1.37060 LO COEFFICIENT: l,A,B,C 2 0.85570 4.19024 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91131 0.88111 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)= -0.6020 E(BOTTOM)= -1.108 E(TOP)= -0.096 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 -0.227248E+00 0.270401E+00 0.421268E+00 0.506140E+00 0.224835E+00 1 1 1 1 0.348392E+00 -0.173020E+00 -0.366545E+00 -0.475108E+00 0.191419E+00 0 0 0 2 0.821526E+00 0.652630E+00 -0.742239E-01 -0.337632E+00 0.523310E-02 0 0 0 3 0.966111E+00 0.129058E+01 -0.477326E-01 -0.300722E+00 0.170227E-02 0 0 0 4 0.108080E+01 0.198970E+01 -0.351728E-01 -0.276559E+00 0.780247E-03 0 0 0 5 0.118134E+01 0.275771E+01 -0.275576E-01 -0.258105E+00 0.417508E-03 0 0 0 6 0.127270E+01 0.359226E+01 -0.224239E-01 -0.243150E+00 0.245776E-03 0 0 0 7 0.135731E+01 0.448973E+01 -0.187385E-01 -0.230622E+00 0.154736E-03 0 0 0 8 0.143659E+01 0.544661E+01 -0.159762E-01 -0.219894E+00 0.102496E-03 0 0 0 9 0.151149E+01 0.645974E+01 -0.138380E-01 -0.210558E+00 0.706746E-04 0 0 0 10 0.158271E+01 0.752636E+01 -0.121407E-01 -0.202327E+00 0.503537E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.180241E+00 0.593240E+00 0.888875E+00 0.216989E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96881 0.52261 0.00000 LO COEFFICIENT: l,A,B,C 0 0.45497 0.00000 0.57362 LO COEFFICIENT: l,A,B,C 1 0.92335 0.87762 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 = 36 CPTIME ATPAR = 0.3 R-MT= 2.3600000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.1991816 0.1383414 ONE/UNIT CELL VOLUME= 0.361763432E-02 LATTICE CONSTANTS ARE: 10.34059 10.34059 10.34059 alloc Warp 0.8 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.09966 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.06270 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.06270 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.06270 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.06270 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.06270 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.06270 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.06270 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.06270 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.03413 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.03413 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.03413 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.03413 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.03413 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.03413 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01005 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01005 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01005 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01005 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01005 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01005 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01005 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01005 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01005 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01005 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01005 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01005 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.01102 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.01102 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.01102 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.01102 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.01102 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.01102 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.01102 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.01102 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.01102 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.01102 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.01102 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.01102 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.01102 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.01102 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.01102 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.01102 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.01102 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.01102 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.01102 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.01102 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.01102 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.01102 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.01102 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.01102 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.01625 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.01625 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.01625 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.01625 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.01625 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.01625 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.01625 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.01625 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00095 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00095 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00095 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00095 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00095 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00095 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= 0.00264 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= 0.00264 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= 0.00264 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= 0.00264 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= 0.00264 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= 0.00264 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= 0.00264 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= 0.00264 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= 0.00264 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= 0.00264 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= 0.00264 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= 0.00264 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= 0.00264 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= 0.00264 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= 0.00264 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= 0.00264 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= 0.00264 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= 0.00264 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= 0.00264 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= 0.00264 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= 0.00264 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= 0.00264 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= 0.00264 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= 0.00264 Matrix size 361 allocate HS 1.0 MB allocate Z 0.5 MB allocate spanel 0.4 MB dimensions 361 128 allocate hpanel 0.4 MB dimensions 361 128 allocate spanelus 0.4 MB dimensions 361 128 allocate slen 0.4 MB dimensions 361 128 allocate x2 0.4 MB dimensions 361 128 allocate legendre 4.6 MB dimensions 361 13 128 allocate al,bl (row) 0.1 MB dimensions 361 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 361 2 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) 30 allocate YL 0.2 MB dimensions 15 361 2 allocate phsc 0.0 MB dimensions 361 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4704.588 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1568.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 361 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.3958260 -0.6080903 -0.5551412 -0.5551412 -0.5551412 -0.5095007 0.3280077 0.3280077 0.3280077 0.5602675 0.5602675 0.5602675 0.8889222 0.8889222 0.8889222 0.9287002 0.9600786 0.9600786 0.9600786 1.0304594 1.0561347 1.0561347 1.5870090 1.5870090 1.5870090 1.7908032 1.7908032 1.7908032 2.1794301 2.5131862 2.5131862 2.5673348 2.5673348 2.5673348 3.0441592 3.0441592 3.0441592 3.1668182 3.1668182 3.1668182 3.2663270 3.5600161 3.5600161 3.6893977 3.6893977 3.6893977 3.7020526 3.7020526 3.7020526 3.7092311 3.7092311 3.8450997 4.0126653 4.0273087 4.0273087 4.0273087 4.0927811 4.0927811 4.0927811 4.2866466 4.2866466 4.2866466 4.4348030 4.4348030 4.4348030 4.7331056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 349 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 349 128 allocate hpanel 0.3 MB dimensions 349 128 allocate spanelus 0.3 MB dimensions 349 128 allocate slen 0.3 MB dimensions 349 128 allocate x2 0.3 MB dimensions 349 128 allocate legendre 4.4 MB dimensions 349 13 128 allocate al,bl (row) 0.1 MB dimensions 349 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 349 2 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) 30 allocate YL 0.2 MB dimensions 15 349 2 allocate phsc 0.0 MB dimensions 349 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1416.952 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 349 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3954192 -0.6424910 -0.5562912 -0.5562912 -0.5242954 -0.5075253 0.3327610 0.3327610 0.3408721 0.5531973 0.5585347 0.5585347 0.8870579 0.8870579 0.8891945 0.9295428 0.9511800 0.9545324 0.9545324 1.0522704 1.0672512 1.0672512 1.5665239 1.5798110 1.5798110 1.7599665 1.8039551 1.8039551 2.2263686 2.4917165 2.4917165 2.5550732 2.5550732 2.5853694 2.9707585 3.0232220 3.0232220 3.1689064 3.2143053 3.2143053 3.2850055 3.5409501 3.5409501 3.5843765 3.5843765 3.6679772 3.6853403 3.6853403 3.7071323 3.7880298 3.7880298 3.8278078 3.9138752 4.0105641 4.0105641 4.0490739 4.1569806 4.1569806 4.2365920 4.3269665 4.3667625 4.3667625 4.4741270 4.4741270 4.4765012 4.7549439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 350 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 350 128 allocate hpanel 0.3 MB dimensions 350 128 allocate spanelus 0.3 MB dimensions 350 128 allocate slen 0.3 MB dimensions 350 128 allocate x2 0.3 MB dimensions 350 128 allocate legendre 4.4 MB dimensions 350 13 128 allocate al,bl (row) 0.1 MB dimensions 350 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 350 2 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) 30 allocate YL 0.2 MB dimensions 15 350 2 allocate phsc 0.0 MB dimensions 350 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 350 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3943060 -0.6890937 -0.5594015 -0.5594015 -0.5300006 -0.4586837 0.3456085 0.3456085 0.3755654 0.5367974 0.5542029 0.5542029 0.8816405 0.8816405 0.8894894 0.9258967 0.9369420 0.9458799 0.9458799 1.0894320 1.0894320 1.1030167 1.5199149 1.5607381 1.5607381 1.6968237 1.8427523 1.8427523 2.3210922 2.4257203 2.4257203 2.5495443 2.5495443 2.6303464 2.8300777 2.9504378 2.9504378 3.1747685 3.2998731 3.2998731 3.3388662 3.4964379 3.4964379 3.5120465 3.5120465 3.5956392 3.6140672 3.6500836 3.6500836 3.7194834 3.8296585 3.8296585 4.0494288 4.0494288 4.0548782 4.0944303 4.2978086 4.2978086 4.3445021 4.4328607 4.4781700 4.4781700 4.6178163 4.6274068 4.6274068 4.7806675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 341 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 341 128 allocate hpanel 0.3 MB dimensions 341 128 allocate spanelus 0.3 MB dimensions 341 128 allocate slen 0.3 MB dimensions 341 128 allocate x2 0.3 MB dimensions 341 128 allocate legendre 4.3 MB dimensions 341 13 128 allocate al,bl (row) 0.1 MB dimensions 341 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 341 2 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) 30 allocate YL 0.2 MB dimensions 15 341 2 allocate phsc 0.0 MB dimensions 341 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 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1321.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 1321.727 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 341 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3927781 -0.7294332 -0.5635640 -0.5635640 -0.5457202 -0.4054311 0.3626138 0.3626138 0.4216441 0.5206000 0.5497879 0.5497879 0.8752534 0.8752534 0.8899893 0.8991053 0.9409176 0.9419459 0.9419459 1.1081289 1.1081289 1.1617014 1.4767786 1.5357102 1.5357102 1.6313037 1.9060022 1.9060022 2.3533690 2.3533690 2.4079475 2.5508814 2.5508814 2.5742764 2.8244638 2.8298692 2.8298692 3.1841126 3.2897411 3.2897411 3.4070410 3.4397738 3.4466249 3.4466249 3.5526334 3.5680235 3.5680235 3.6318792 3.6318792 3.6787523 3.8826173 3.8826173 4.0716761 4.1520687 4.1520687 4.2963439 4.3995620 4.4596783 4.4596783 4.5752330 4.5752330 4.5807402 4.7029886 4.8355836 4.8455011 4.8455011 4.9097156 4.9097156 4.9985387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 338 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 338 128 allocate hpanel 0.3 MB dimensions 338 128 allocate spanelus 0.3 MB dimensions 338 128 allocate slen 0.3 MB dimensions 338 128 allocate x2 0.3 MB dimensions 338 128 allocate legendre 4.3 MB dimensions 338 13 128 allocate al,bl (row) 0.1 MB dimensions 338 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 338 2 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) 30 allocate YL 0.2 MB dimensions 15 338 2 allocate phsc 0.0 MB dimensions 338 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3861.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1716.199 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 338 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3912427 -0.7601536 -0.5676343 -0.5676343 -0.5605448 -0.3606235 0.3784797 0.3784797 0.4646739 0.5116873 0.5477195 0.5477195 0.8663647 0.8704959 0.8704959 0.8904674 0.9425208 0.9425208 0.9497398 1.1168699 1.1168699 1.2115468 1.4394018 1.5118323 1.5118323 1.5954878 1.9899908 1.9899908 2.2988240 2.2988240 2.3890033 2.5227407 2.5439374 2.5439374 2.6935630 2.6935630 2.9135454 3.1956382 3.2584726 3.2584726 3.3379455 3.3910798 3.3910798 3.4981533 3.4992681 3.5208124 3.5208124 3.6479866 3.7898094 3.7898094 3.9638720 3.9638720 4.0928677 4.2737687 4.2737687 4.4320252 4.4394156 4.5407440 4.5886818 4.5886818 4.6573376 4.6573376 4.7555929 4.8587877 4.8675761 4.8675761 4.9999762 4.9999762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 347 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 347 128 allocate hpanel 0.3 MB dimensions 347 128 allocate spanelus 0.3 MB dimensions 347 128 allocate slen 0.3 MB dimensions 347 128 allocate x2 0.3 MB dimensions 347 128 allocate legendre 4.4 MB dimensions 347 13 128 allocate al,bl (row) 0.1 MB dimensions 347 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 347 2 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) 30 allocate YL 0.2 MB dimensions 15 347 2 allocate phsc 0.0 MB dimensions 347 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1392.731 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1856.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 347 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.3901136 -0.7793552 -0.5707774 -0.5705588 -0.5705588 -0.3304762 0.3889405 0.3889405 0.4912964 0.5117253 0.5482037 0.5482037 0.8399454 0.8679625 0.8679625 0.8907811 0.9447616 0.9447616 0.9590582 1.1172545 1.1172545 1.2536416 1.3819950 1.4952723 1.4952723 1.6137238 2.0792345 2.0792345 2.2721685 2.2739609 2.2739609 2.4814843 2.4814843 2.5877369 2.6169441 2.6169441 2.9129522 3.2059305 3.2407954 3.2407954 3.3559497 3.3559497 3.3929776 3.4599895 3.4783525 3.4783525 3.5513524 3.6278743 3.8984458 3.8984458 4.1031904 4.1031904 4.1254530 4.3370839 4.3370839 4.3630236 4.4127358 4.4619011 4.6310070 4.6310070 4.7286756 4.7286756 4.8473376 4.9360729 4.9377437 4.9377437 4.9905482 4.9905482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 362 allocate HS 1.0 MB allocate Z 0.5 MB allocate spanel 0.4 MB dimensions 362 128 allocate hpanel 0.4 MB dimensions 362 128 allocate spanelus 0.4 MB dimensions 362 128 allocate slen 0.4 MB dimensions 362 128 allocate x2 0.4 MB dimensions 362 128 allocate legendre 4.6 MB dimensions 362 13 128 allocate al,bl (row) 0.1 MB dimensions 362 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 362 2 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) 30 allocate YL 0.2 MB dimensions 15 362 2 allocate phsc 0.0 MB dimensions 362 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4743.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1581.264 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 362 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.3896998 -0.7858886 -0.5744007 -0.5716193 -0.5716193 -0.3198020 0.3924386 0.3924386 0.4990759 0.5137638 0.5488913 0.5488913 0.8297540 0.8671624 0.8671624 0.8907687 0.9459460 0.9459460 0.9630454 1.1160445 1.1160445 1.2875805 1.3360132 1.4894496 1.4894496 1.6332549 2.1237190 2.1237190 2.2219040 2.2810642 2.2810642 2.4146500 2.4146500 2.6066585 2.6066585 2.6242445 2.8837067 3.2098952 3.2348939 3.2348939 3.3447187 3.3447187 3.4460751 3.4621486 3.4621486 3.4660020 3.5701934 3.6048075 3.9274967 3.9274967 4.1601556 4.2337815 4.2337815 4.2617361 4.2897765 4.2897765 4.3660468 4.4685996 4.6719492 4.6719492 4.7342111 4.7342111 4.9045130 4.9520198 4.9520198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 357 allocate HS 1.0 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 357 128 allocate hpanel 0.3 MB dimensions 357 128 allocate spanelus 0.3 MB dimensions 357 128 allocate slen 0.3 MB dimensions 357 128 allocate x2 0.3 MB dimensions 357 128 allocate legendre 4.5 MB dimensions 357 13 128 allocate al,bl (row) 0.1 MB dimensions 357 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 357 2 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) 30 allocate YL 0.2 MB dimensions 15 357 2 allocate phsc 0.0 MB dimensions 357 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1516.643 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 357 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3952838 -0.6496828 -0.5580952 -0.5580952 -0.5134533 -0.5088752 0.3362530 0.3362530 0.3416939 0.5363484 0.5652857 0.5652857 0.8832012 0.8894199 0.8894199 0.9298012 0.9438105 0.9555770 0.9555770 1.0560359 1.0683256 1.0741016 1.5689811 1.5726593 1.5726593 1.7664704 1.8001123 1.8001123 2.2421010 2.4603627 2.5235979 2.5577365 2.5577365 2.5593891 2.9634986 3.0127145 3.0127145 3.1998074 3.1998074 3.2275975 3.2883858 3.5268245 3.5513598 3.5717871 3.5862953 3.6073128 3.6073128 3.7317631 3.7317631 3.7987323 3.8327299 3.8542612 3.9216857 3.9433349 3.9433349 4.1557739 4.1767960 4.1881239 4.1881239 4.3199363 4.4199672 4.4199672 4.4569547 4.4569547 4.5244731 4.7619664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 347 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 347 128 allocate hpanel 0.3 MB dimensions 347 128 allocate spanelus 0.3 MB dimensions 347 128 allocate slen 0.3 MB dimensions 347 128 allocate x2 0.3 MB dimensions 347 128 allocate legendre 4.4 MB dimensions 347 13 128 allocate al,bl (row) 0.1 MB dimensions 347 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 347 2 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) 30 allocate YL 0.2 MB dimensions 15 347 2 allocate phsc 0.0 MB dimensions 347 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1392.731 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 1392.731 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 347 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3944061 -0.6846946 -0.5666206 -0.5617458 -0.5150048 -0.4678842 0.3464000 0.3481875 0.3684221 0.5129224 0.5661759 0.5680386 0.8770546 0.8876428 0.8898115 0.9300697 0.9333532 0.9448064 0.9488465 1.0855191 1.0862655 1.1006251 1.5300332 1.5545954 1.5600233 1.7262085 1.8206377 1.8308995 2.3154041 2.3990461 2.4906977 2.5357681 2.5516315 2.6019588 2.8438381 2.9588488 2.9827253 3.2046986 3.2389653 3.3229611 3.3251536 3.4682319 3.4922522 3.5099262 3.5246757 3.5607923 3.6050035 3.6767748 3.7421893 3.7642723 3.8191753 3.8204909 3.9976019 3.9988086 4.0365561 4.1543432 4.2519920 4.2796666 4.3309316 4.3858826 4.5139670 4.5222755 4.5454153 4.5722513 4.6571366 4.7905565 4.8712612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 343 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 343 128 allocate hpanel 0.3 MB dimensions 343 128 allocate spanelus 0.3 MB dimensions 343 128 allocate slen 0.3 MB dimensions 343 128 allocate x2 0.3 MB dimensions 343 128 allocate legendre 4.4 MB dimensions 343 13 128 allocate al,bl (row) 0.1 MB dimensions 343 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 343 2 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) 30 allocate YL 0.2 MB dimensions 15 343 2 allocate phsc 0.0 MB dimensions 343 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4035.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1345.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 343 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3930163 -0.7215629 -0.5841128 -0.5661967 -0.5148272 -0.4198484 0.3623941 0.3648767 0.4109583 0.4923403 0.5627340 0.5670848 0.8704225 0.8819493 0.8900555 0.9112887 0.9316182 0.9399117 0.9433891 1.1035529 1.1063719 1.1559944 1.4820056 1.5310977 1.5397441 1.6694072 1.8648356 1.8931671 2.3314554 2.3487003 2.4627120 2.5199047 2.5552524 2.6203691 2.7493816 2.8593547 2.9295339 3.1925127 3.2030218 3.3403133 3.3960845 3.4256172 3.4587407 3.4886225 3.4959586 3.5498232 3.6126643 3.6155596 3.7045659 3.7189294 3.8351837 3.8573385 4.0642077 4.1206176 4.1366369 4.2752418 4.3234191 4.4066588 4.4428264 4.4925055 4.5693373 4.6468687 4.7166373 4.7536071 4.7607782 4.7960743 4.8832580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 344 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 344 128 allocate hpanel 0.3 MB dimensions 344 128 allocate spanelus 0.3 MB dimensions 344 128 allocate slen 0.3 MB dimensions 344 128 allocate x2 0.3 MB dimensions 344 128 allocate legendre 4.4 MB dimensions 344 13 128 allocate al,bl (row) 0.1 MB dimensions 344 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 344 2 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) 30 allocate YL 0.2 MB dimensions 15 344 2 allocate phsc 0.0 MB dimensions 344 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 1356.919 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 344 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3914828 -0.7519939 -0.6027846 -0.5702347 -0.5154912 -0.3755377 0.3796898 0.3814705 0.4538159 0.4825294 0.5601906 0.5636187 0.8660943 0.8718041 0.8836927 0.8902144 0.9312906 0.9416956 0.9473532 1.1119426 1.1188037 1.2116053 1.4422423 1.5084434 1.5213994 1.6206196 1.9324076 1.9804773 2.2803172 2.2972795 2.4278160 2.5020205 2.5536565 2.5667407 2.7242952 2.7455732 2.9367444 3.1612592 3.1651972 3.2890614 3.3537977 3.3718785 3.4234339 3.4805800 3.4919494 3.5657674 3.6357490 3.6867408 3.7065664 3.7894438 3.8912438 3.9228124 4.1071777 4.2223171 4.2694503 4.3293173 4.4250674 4.5212828 4.5243422 4.5968800 4.6036314 4.6644094 4.8105073 4.8251933 4.8994522 4.9419083 4.9800891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1825.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 196.391 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 345 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3902176 -0.7728417 -0.6175879 -0.5728260 -0.5166068 -0.3423746 0.3924961 0.3937558 0.4697689 0.4994226 0.5582501 0.5613682 0.8475493 0.8649661 0.8734569 0.8904089 0.9339227 0.9418506 0.9571513 1.1135060 1.1228847 1.2537436 1.3998498 1.4922109 1.5032634 1.6157705 2.0178870 2.0805636 2.2450451 2.2563988 2.3126404 2.4200567 2.5687836 2.5888627 2.5939913 2.7178918 2.9580848 3.1295954 3.1508351 3.2490331 3.3235754 3.3640412 3.4139031 3.4821483 3.5104884 3.5676253 3.5733248 3.6735543 3.8346348 3.9000954 4.0140451 4.0167112 4.1572143 4.2597757 4.3156960 4.3929551 4.4186353 4.5084099 4.5960844 4.5982881 4.7167092 4.7453342 4.8300850 4.8845417 4.9222900 4.9467595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 347 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 347 128 allocate hpanel 0.3 MB dimensions 347 128 allocate spanelus 0.3 MB dimensions 347 128 allocate slen 0.3 MB dimensions 347 128 allocate x2 0.3 MB dimensions 347 128 allocate legendre 4.4 MB dimensions 347 13 128 allocate al,bl (row) 0.1 MB dimensions 347 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 347 2 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) 30 allocate YL 0.2 MB dimensions 15 347 2 allocate phsc 0.0 MB dimensions 347 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1392.731 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 347 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3895642 -0.7824681 -0.6258215 -0.5733438 -0.5170909 -0.3261573 0.3983697 0.3995929 0.4737644 0.5149728 0.5504568 0.5663314 0.8320934 0.8662703 0.8694704 0.8904899 0.9372394 0.9411110 0.9637326 1.1113433 1.1244227 1.2850002 1.3586351 1.4857872 1.4880653 1.6381541 2.0999776 2.1288585 2.2106381 2.2680731 2.2859487 2.3272292 2.4329566 2.6063530 2.6166283 2.7295392 2.9160831 3.1021572 3.1534375 3.2231343 3.3177372 3.4213405 3.4638015 3.4717408 3.4923269 3.5282272 3.6108316 3.6451180 3.8796988 3.9304667 4.0990978 4.1360818 4.1692360 4.2633866 4.3406221 4.3771422 4.3835158 4.5106847 4.5898406 4.5943393 4.8020541 4.8029716 4.8875243 4.9074876 4.9463538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 347 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 347 128 allocate hpanel 0.3 MB dimensions 347 128 allocate spanelus 0.3 MB dimensions 347 128 allocate slen 0.3 MB dimensions 347 128 allocate x2 0.3 MB dimensions 347 128 allocate legendre 4.4 MB dimensions 347 13 128 allocate al,bl (row) 0.1 MB dimensions 347 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 347 2 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) 30 allocate YL 0.2 MB dimensions 15 347 2 allocate phsc 0.0 MB dimensions 347 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1392.731 Mflops Seclr4(Backtransform (CPU)) : 0.010 201.685 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 347 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3897023 -0.7801869 -0.6263125 -0.5716684 -0.5161689 -0.3300290 0.3974035 0.3981867 0.4765619 0.5110928 0.5409649 0.5731671 0.8351936 0.8674801 0.8689740 0.8904840 0.9382157 0.9391040 0.9622844 1.1083300 1.1274259 1.2767431 1.3709415 1.4879871 1.4905736 1.6317802 2.0661600 2.1296085 2.2172740 2.2775820 2.2782902 2.3883577 2.4089492 2.6137972 2.6363180 2.7052985 2.9320183 3.0935896 3.1691205 3.2116271 3.3448997 3.4227988 3.4329256 3.4468735 3.4845468 3.5621631 3.6300115 3.6337488 3.8773858 3.9054916 4.0221340 4.1927189 4.2117902 4.2474251 4.3065751 4.3769797 4.3964946 4.5077917 4.5186433 4.6333571 4.7944406 4.8147630 4.8693603 4.8883962 4.9339322 4.9760594 4.9955213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 344 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 344 128 allocate hpanel 0.3 MB dimensions 344 128 allocate spanelus 0.3 MB dimensions 344 128 allocate slen 0.3 MB dimensions 344 128 allocate x2 0.3 MB dimensions 344 128 allocate legendre 4.4 MB dimensions 344 13 128 allocate al,bl (row) 0.1 MB dimensions 344 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 344 2 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) 30 allocate YL 0.2 MB dimensions 15 344 2 allocate phsc 0.0 MB dimensions 344 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4070.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1809.226 Mflops Seclr4(Backtransform (CPU)) : 0.010 198.213 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 344 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3905938 -0.7662119 -0.6190741 -0.5682069 -0.5137159 -0.3533532 0.3887821 0.3898862 0.4738336 0.4945147 0.5337813 0.5777767 0.8543125 0.8693133 0.8727237 0.8904714 0.9348203 0.9387246 0.9542646 1.1062367 1.1286902 1.2419555 1.4157547 1.5024905 1.5062874 1.6105444 1.9720163 2.0648537 2.2365661 2.2887409 2.3617115 2.4541964 2.5086107 2.6159800 2.6592158 2.6973719 2.9634629 3.1061473 3.2016521 3.2162361 3.3473098 3.4004682 3.4059982 3.4335910 3.5147464 3.5833619 3.6179421 3.6620914 3.8006756 3.8492937 3.8996684 4.0628127 4.1622646 4.2703791 4.2949665 4.3976070 4.4365658 4.4700585 4.5307061 4.6242239 4.6883132 4.7450099 4.7635413 4.8777595 4.9472892 4.9580436 4.9639372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 338 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 338 128 allocate hpanel 0.3 MB dimensions 338 128 allocate spanelus 0.3 MB dimensions 338 128 allocate slen 0.3 MB dimensions 338 128 allocate x2 0.3 MB dimensions 338 128 allocate legendre 4.3 MB dimensions 338 13 128 allocate al,bl (row) 0.1 MB dimensions 338 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 338 2 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) 30 allocate YL 0.2 MB dimensions 15 338 2 allocate phsc 0.0 MB dimensions 338 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3861.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1716.199 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 338 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3919945 -0.7416664 -0.6052248 -0.5638184 -0.5104073 -0.3919903 0.3723699 0.3766266 0.4412101 0.4975153 0.5331620 0.5790506 0.8667069 0.8777083 0.8904286 0.8913106 0.9333122 0.9373202 0.9460625 1.1027755 1.1223256 1.1950487 1.4543773 1.5175285 1.5297457 1.6322665 1.8885609 1.9704878 2.2708286 2.3461635 2.4781288 2.4934883 2.5159413 2.6120615 2.7091764 2.8070897 2.9110042 3.1366400 3.2330404 3.2572333 3.3945338 3.4047575 3.4210588 3.4792415 3.5306114 3.5591916 3.6326110 3.6800319 3.6805842 3.7334952 3.8064172 3.9624465 4.0980953 4.1744421 4.2209778 4.3629500 4.3878059 4.4312259 4.5600713 4.5871568 4.6179773 4.6759422 4.6898729 4.8317730 4.8414917 4.8655487 4.9792127 4.9841948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1368.787 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 345 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3935256 -0.7087258 -0.5870418 -0.5596534 -0.5078346 -0.4395858 0.3537354 0.3599383 0.3963594 0.5143391 0.5392494 0.5770320 0.8735673 0.8828248 0.8902914 0.9200529 0.9345529 0.9361002 0.9448818 1.0931234 1.1062179 1.1362027 1.4965200 1.5351625 1.5545179 1.6865497 1.8303411 1.8902791 2.3130736 2.4245277 2.4270709 2.5039598 2.5865729 2.6329692 2.7430774 2.9215194 2.9244832 3.1792043 3.2445658 3.3231874 3.3765760 3.4353870 3.4939477 3.4952316 3.5229755 3.5814039 3.5991753 3.6155485 3.6927233 3.7131355 3.7632710 3.8953152 4.0331593 4.1046904 4.1332357 4.2077742 4.2398668 4.3867940 4.4621222 4.4723659 4.5050144 4.6154888 4.6502534 4.7457037 4.7569949 4.7774289 4.8779398 4.9288903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1368.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 1368.787 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 345 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3947769 -0.6716262 -0.5680963 -0.5568710 -0.5092184 -0.4868985 0.3390783 0.3437026 0.3590456 0.5358749 0.5489300 0.5703541 0.8812229 0.8863957 0.8899527 0.9305193 0.9405813 0.9445839 0.9516947 1.0767102 1.0832796 1.0843759 1.5424233 1.5584003 1.5731470 1.7343140 1.8042468 1.8339099 2.2834928 2.4358594 2.5011987 2.5063054 2.5795616 2.5965516 2.8746171 2.9839086 2.9993020 3.2048725 3.2086149 3.3008236 3.3130421 3.4916101 3.4977958 3.5314212 3.5332750 3.6226145 3.6890851 3.6934716 3.7099705 3.7246306 3.7459290 3.8426702 3.9760063 4.0329820 4.0702282 4.1058940 4.1091927 4.3024064 4.3220459 4.3687388 4.4428806 4.4717909 4.5077210 4.5590599 4.5854044 4.7805384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 337 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 337 128 allocate hpanel 0.3 MB dimensions 337 128 allocate spanelus 0.3 MB dimensions 337 128 allocate slen 0.3 MB dimensions 337 128 allocate x2 0.3 MB dimensions 337 128 allocate legendre 4.3 MB dimensions 337 13 128 allocate al,bl (row) 0.1 MB dimensions 337 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 337 2 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) 30 allocate YL 0.2 MB dimensions 15 337 2 allocate phsc 0.0 MB dimensions 337 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3827.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1701.011 Mflops Seclr4(Backtransform (CPU)) : 0.010 190.228 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 337 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3937994 -0.7025018 -0.5659926 -0.5659926 -0.5238720 -0.4427667 0.3599829 0.3599829 0.3800208 0.4784835 0.5780048 0.5780048 0.8706013 0.8901308 0.8901308 0.9226139 0.9335587 0.9433922 0.9433922 1.0861466 1.0997517 1.1269403 1.5170510 1.5387685 1.5387685 1.7453899 1.8218281 1.8218281 2.3452612 2.3623288 2.5345736 2.5369663 2.5369663 2.5442950 2.8391215 2.9337724 2.9337724 3.2573628 3.2573628 3.3241596 3.3363771 3.4316020 3.4702483 3.4757745 3.4757745 3.4948434 3.5661621 3.7202006 3.8003940 3.8057517 3.8057517 3.9047475 3.9047475 3.9874234 4.0641014 4.2903407 4.2903407 4.3149646 4.3551803 4.4073050 4.5204068 4.5204068 4.6197948 4.6976075 4.6976075 4.8101715 4.8156077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 338 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 338 128 allocate hpanel 0.3 MB dimensions 338 128 allocate spanelus 0.3 MB dimensions 338 128 allocate slen 0.3 MB dimensions 338 128 allocate x2 0.3 MB dimensions 338 128 allocate legendre 4.3 MB dimensions 338 13 128 allocate al,bl (row) 0.1 MB dimensions 338 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 338 2 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) 30 allocate YL 0.2 MB dimensions 15 338 2 allocate phsc 0.0 MB dimensions 338 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1287.149 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 3861.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1716.199 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 338 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3926458 -0.7286593 -0.5859790 -0.5709292 -0.5152526 -0.4089295 0.3761336 0.3773964 0.4138376 0.4492147 0.5816785 0.5820930 0.8639112 0.8868675 0.8896584 0.9162248 0.9266241 0.9368447 0.9394316 1.0910655 1.1198038 1.1762499 1.4717577 1.5180484 1.5226798 1.7248438 1.8455173 1.8625736 2.2821105 2.3664401 2.4778112 2.5326982 2.5388313 2.6044004 2.7689636 2.8684167 2.9308593 3.1680101 3.2114709 3.3493581 3.3582206 3.3997971 3.4414178 3.4843904 3.4898294 3.5028606 3.6020308 3.6394342 3.7474583 3.8400387 3.8649157 3.8914675 3.9667883 4.0789649 4.1672611 4.2822468 4.3433680 4.3538407 4.4812498 4.5168432 4.5267420 4.5959844 4.6899263 4.8103876 4.8336975 4.8485364 4.9387528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 343 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 343 128 allocate hpanel 0.3 MB dimensions 343 128 allocate spanelus 0.3 MB dimensions 343 128 allocate slen 0.3 MB dimensions 343 128 allocate x2 0.3 MB dimensions 343 128 allocate legendre 4.4 MB dimensions 343 13 128 allocate al,bl (row) 0.1 MB dimensions 343 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 343 2 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) 30 allocate YL 0.2 MB dimensions 15 343 2 allocate phsc 0.0 MB dimensions 343 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4035.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1345.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 343 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3912503 -0.7519453 -0.6177675 -0.5752216 -0.4961612 -0.3774143 0.3921541 0.3957519 0.4311685 0.4581221 0.5793641 0.5813136 0.8597751 0.8764234 0.8888123 0.9010181 0.9164498 0.9334773 0.9467508 1.0948125 1.1354619 1.2340974 1.4243060 1.4977712 1.5131616 1.6843469 1.8930727 1.9422954 2.2323275 2.2972754 2.3934573 2.5409211 2.5490519 2.5995410 2.7669000 2.7830539 2.9790419 3.0491248 3.1312674 3.3023875 3.3257859 3.4246617 3.4271885 3.4424216 3.5094537 3.5489703 3.6373424 3.7215061 3.7948408 3.8290209 3.9028717 3.9068032 4.0654689 4.1627879 4.1989832 4.2702000 4.4307751 4.4401243 4.4881175 4.6145300 4.6353508 4.7355133 4.7708286 4.9032790 4.9273744 4.9652499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 350 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 350 128 allocate hpanel 0.3 MB dimensions 350 128 allocate spanelus 0.3 MB dimensions 350 128 allocate slen 0.3 MB dimensions 350 128 allocate x2 0.3 MB dimensions 350 128 allocate legendre 4.4 MB dimensions 350 13 128 allocate al,bl (row) 0.1 MB dimensions 350 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 350 2 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) 30 allocate YL 0.2 MB dimensions 15 350 2 allocate phsc 0.0 MB dimensions 350 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1429.167 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 350 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3899856 -0.7679733 -0.6463421 -0.5777799 -0.4805541 -0.3523478 0.3996251 0.4107517 0.4335407 0.4960758 0.5698647 0.5814948 0.8560346 0.8597963 0.8841804 0.8881942 0.9176927 0.9320695 0.9569576 1.0974187 1.1430411 1.2760379 1.3894517 1.4827285 1.5126508 1.6547584 1.9641789 2.0435745 2.2079616 2.2174519 2.2950635 2.4439087 2.5575304 2.6154699 2.6407450 2.8403639 2.9902305 3.0535447 3.0676580 3.2399147 3.2876885 3.3494300 3.4306900 3.4919178 3.5423556 3.5718397 3.6924282 3.7778980 3.7918680 3.9237428 3.9488598 3.9864167 4.1112088 4.1248424 4.3006838 4.3562002 4.3950083 4.5025586 4.5853234 4.6156398 4.6959616 4.7878688 4.8554425 4.8816252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1368.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1368.787 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 345 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3891942 -0.7752415 -0.6665586 -0.5779900 -0.4699069 -0.3387187 0.4050581 0.4196728 0.4401097 0.5190056 0.5545608 0.5862326 0.8379362 0.8632501 0.8762097 0.8881190 0.9196371 0.9304827 0.9656250 1.0988214 1.1461010 1.2900954 1.3754581 1.4759553 1.5056745 1.6575543 2.0505024 2.1098145 2.1810058 2.2158296 2.2210428 2.3333216 2.4855038 2.6018469 2.6303737 2.8834772 2.9667306 2.9909012 3.0775621 3.1971958 3.2765723 3.4192388 3.4528162 3.4849781 3.5779356 3.6072301 3.7092124 3.7292707 3.8136123 3.9485386 3.9856701 4.0830962 4.1302847 4.1582491 4.3060485 4.4159008 4.4676537 4.4803883 4.5577597 4.6534501 4.7657658 4.7925247 4.8811259 4.8985694 4.9504201 4.9997936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 343 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 343 128 allocate hpanel 0.3 MB dimensions 343 128 allocate spanelus 0.3 MB dimensions 343 128 allocate slen 0.3 MB dimensions 343 128 allocate x2 0.3 MB dimensions 343 128 allocate legendre 4.4 MB dimensions 343 13 128 allocate al,bl (row) 0.1 MB dimensions 343 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 343 2 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) 30 allocate YL 0.2 MB dimensions 15 343 2 allocate phsc 0.0 MB dimensions 343 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4035.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1345.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 343 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3890924 -0.7738238 -0.6754642 -0.5758109 -0.4632410 -0.3405638 0.4110677 0.4208088 0.4430027 0.5206924 0.5365760 0.5962313 0.8344368 0.8681835 0.8718844 0.8883848 0.9207054 0.9275290 0.9671037 1.0963920 1.1482867 1.2918047 1.3774342 1.4791975 1.5012486 1.6601944 2.0287799 2.1285645 2.1827996 2.2595031 2.2633761 2.3273759 2.3504605 2.6271767 2.6445816 2.8677480 2.9519313 2.9981854 3.0719655 3.1763723 3.2874956 3.4429914 3.4773094 3.4839195 3.5924818 3.6206096 3.7169868 3.7241970 3.8079282 3.9278929 3.9364515 4.0865621 4.1976006 4.2394998 4.3227977 4.3814667 4.4200977 4.4616011 4.5505499 4.6530654 4.7816466 4.8087026 4.8335296 4.8927633 4.9570596 4.9917098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 344 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 344 128 allocate hpanel 0.3 MB dimensions 344 128 allocate spanelus 0.3 MB dimensions 344 128 allocate slen 0.3 MB dimensions 344 128 allocate x2 0.3 MB dimensions 344 128 allocate legendre 4.4 MB dimensions 344 13 128 allocate al,bl (row) 0.1 MB dimensions 344 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 344 2 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) 30 allocate YL 0.2 MB dimensions 15 344 2 allocate phsc 0.0 MB dimensions 344 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4070.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1356.919 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 344 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3897081 -0.7649261 -0.6711622 -0.5717701 -0.4602199 -0.3583335 0.4082047 0.4119613 0.4512617 0.5028748 0.5228016 0.6043605 0.8450508 0.8730069 0.8733805 0.8890671 0.9201072 0.9244025 0.9606619 1.0923710 1.1478463 1.2845706 1.3884450 1.4928973 1.5097646 1.6486282 1.9330390 2.1468209 2.1778603 2.2650857 2.3280334 2.3452619 2.4349255 2.6125638 2.7077353 2.8026808 2.9449375 3.0472110 3.1070031 3.1770353 3.3063911 3.3622903 3.4691238 3.5057042 3.5844167 3.6013188 3.7166591 3.7479113 3.8108184 3.8300574 3.9197394 4.0998774 4.1402877 4.3010570 4.3032110 4.3626455 4.3652269 4.4292115 4.5824745 4.5998502 4.6157852 4.7980935 4.8282269 4.8999871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 343 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 343 128 allocate hpanel 0.3 MB dimensions 343 128 allocate spanelus 0.3 MB dimensions 343 128 allocate slen 0.3 MB dimensions 343 128 allocate x2 0.3 MB dimensions 343 128 allocate legendre 4.4 MB dimensions 343 13 128 allocate al,bl (row) 0.1 MB dimensions 343 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 343 2 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) 30 allocate YL 0.2 MB dimensions 15 343 2 allocate phsc 0.0 MB dimensions 343 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4035.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1345.120 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 343 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3908726 -0.7501603 -0.6532310 -0.5668754 -0.4628859 -0.3874667 0.3932469 0.3966520 0.4637243 0.4727679 0.5196080 0.6046302 0.8570542 0.8780231 0.8893895 0.8902586 0.9189734 0.9235415 0.9516379 1.0918157 1.1407854 1.2495208 1.4148014 1.5138723 1.5143473 1.6611594 1.8547197 2.0575356 2.1998686 2.3092097 2.4117353 2.4459492 2.5238538 2.5934866 2.7415632 2.7929179 2.9805497 2.9920655 3.1735395 3.1974977 3.3175597 3.3989094 3.4906530 3.4931815 3.5814918 3.5965045 3.6425375 3.6703192 3.7812281 3.7922270 3.8574293 4.0444627 4.0702621 4.2099305 4.3221883 4.3269914 4.3913300 4.4273874 4.5621812 4.5823798 4.6217459 4.6801215 4.7368884 4.8721937 4.9683792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 347 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 347 128 allocate hpanel 0.3 MB dimensions 347 128 allocate spanelus 0.3 MB dimensions 347 128 allocate slen 0.3 MB dimensions 347 128 allocate x2 0.3 MB dimensions 347 128 allocate legendre 4.4 MB dimensions 347 13 128 allocate al,bl (row) 0.1 MB dimensions 347 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 347 2 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) 30 allocate YL 0.2 MB dimensions 15 347 2 allocate phsc 0.0 MB dimensions 347 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 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1392.731 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 347 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3922701 -0.7308305 -0.6236220 -0.5624187 -0.4776487 -0.4174957 0.3712011 0.3797469 0.4296331 0.4885909 0.5264422 0.5954407 0.8650205 0.8812733 0.8908958 0.9131358 0.9218993 0.9271823 0.9451442 1.0937442 1.1258842 1.1915991 1.4556559 1.5172536 1.5372993 1.6841240 1.8190378 1.9633487 2.2479870 2.3806550 2.4547513 2.4969837 2.6043055 2.6073142 2.6703140 2.8736244 2.9257065 3.0733978 3.2282860 3.2741941 3.3367961 3.4551051 3.4885892 3.5187815 3.5333903 3.5785948 3.5984974 3.6099983 3.7289495 3.7589241 3.7641048 3.9676072 4.0371790 4.1749297 4.2178079 4.2603140 4.3130696 4.4506460 4.5335670 4.5463576 4.6605095 4.6705909 4.6754730 4.7321520 4.8274154 4.8960030 4.9207170 4.9622592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 341 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 341 128 allocate hpanel 0.3 MB dimensions 341 128 allocate spanelus 0.3 MB dimensions 341 128 allocate slen 0.3 MB dimensions 341 128 allocate x2 0.3 MB dimensions 341 128 allocate legendre 4.3 MB dimensions 341 13 128 allocate al,bl (row) 0.1 MB dimensions 341 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 341 2 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) 30 allocate YL 0.2 MB dimensions 15 341 2 allocate phsc 0.0 MB dimensions 341 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1762.303 Mflops 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 341 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3917650 -0.7469764 -0.5764073 -0.5764073 -0.5373046 -0.3786857 0.3964730 0.3964730 0.4106961 0.4351198 0.5913140 0.5913140 0.8569750 0.8874597 0.8874597 0.9077959 0.9294618 0.9294618 0.9411964 1.0758220 1.1411479 1.2220356 1.4386276 1.5005567 1.5005567 1.7718783 1.8472603 1.8472603 2.2208285 2.3246908 2.5170550 2.5170550 2.5357890 2.5952617 2.8394186 2.8394186 2.8673065 3.1682648 3.1682648 3.3008969 3.3126542 3.3591027 3.4231233 3.4318381 3.5428237 3.5428237 3.6198297 3.7022349 3.8095875 3.8519092 3.8519092 3.9475495 3.9475495 4.1434143 4.1603143 4.2016634 4.3972030 4.3972030 4.5244109 4.6070502 4.6070502 4.6203502 4.6677661 4.8430987 4.9786340 4.9786340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 344 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 344 128 allocate hpanel 0.3 MB dimensions 344 128 allocate spanelus 0.3 MB dimensions 344 128 allocate slen 0.3 MB dimensions 344 128 allocate x2 0.3 MB dimensions 344 128 allocate legendre 4.4 MB dimensions 344 13 128 allocate al,bl (row) 0.1 MB dimensions 344 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 344 2 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) 30 allocate YL 0.2 MB dimensions 15 344 2 allocate phsc 0.0 MB dimensions 344 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1356.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4070.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1809.226 Mflops 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 344 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3906057 -0.7646120 -0.6050912 -0.5811519 -0.5193897 -0.3522425 0.3821487 0.4174452 0.4198933 0.4694243 0.5913793 0.5931155 0.8523683 0.8796155 0.8840463 0.9047782 0.9167964 0.9259139 0.9491546 1.0681457 1.1601455 1.2808429 1.3910520 1.4831901 1.4907117 1.7622478 1.8719896 1.8979458 2.1694428 2.2326142 2.4360062 2.5160160 2.5633477 2.6580521 2.7768585 2.8086695 2.9441805 3.0597972 3.0895876 3.2711194 3.3229874 3.3309535 3.3996011 3.4433281 3.5238773 3.6076383 3.6482058 3.7822802 3.8272172 3.8724388 3.9358720 3.9730586 4.0088857 4.0221048 4.2114197 4.2677063 4.4456314 4.4759174 4.5514568 4.6432691 4.6781025 4.7028397 4.8361606 4.8686818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 346 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 346 128 allocate hpanel 0.3 MB dimensions 346 128 allocate spanelus 0.3 MB dimensions 346 128 allocate slen 0.3 MB dimensions 346 128 allocate x2 0.3 MB dimensions 346 128 allocate legendre 4.4 MB dimensions 346 13 128 allocate al,bl (row) 0.1 MB dimensions 346 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 346 2 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) 30 allocate YL 0.2 MB dimensions 15 346 2 allocate phsc 0.0 MB dimensions 346 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1380.725 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 1380.725 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 346 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3894784 -0.7749857 -0.6454446 -0.5839673 -0.4870226 -0.3366658 0.3685474 0.4359255 0.4417815 0.5037584 0.5804447 0.5914955 0.8528690 0.8634744 0.8814611 0.8970102 0.9074894 0.9246548 0.9599659 1.0707198 1.1708584 1.3158379 1.3577846 1.4698958 1.5068311 1.7283703 1.9224376 1.9785544 2.1416193 2.1439404 2.3418726 2.4999272 2.5294235 2.6530136 2.6858422 2.8843744 2.9629774 3.0079141 3.0851059 3.2424329 3.2497848 3.3854108 3.4061499 3.4102871 3.5148662 3.6572637 3.6950038 3.7540080 3.9063579 3.9241805 3.9727486 4.0400572 4.0598333 4.0694892 4.2458037 4.2887794 4.4397683 4.5168743 4.5698060 4.6757299 4.6860674 4.8370182 4.9030811 4.9257499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1368.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1825.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 196.391 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 345 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3886871 -0.7755638 -0.6812299 -0.5841821 -0.4563691 -0.3343136 0.3708230 0.4488289 0.4531071 0.5276740 0.5596320 0.5933423 0.8460391 0.8580666 0.8806272 0.8864704 0.9063802 0.9230960 0.9701479 1.0783759 1.1742141 1.2979467 1.3623764 1.4631112 1.5439965 1.7035255 1.9972021 2.0128060 2.1165274 2.1419958 2.2641271 2.3867316 2.5356854 2.5959027 2.6439964 2.8864389 2.9322766 3.0303456 3.1852197 3.1880456 3.2241729 3.3597878 3.4362062 3.4651686 3.5730478 3.6622815 3.7014291 3.7165699 3.9169488 3.9460253 4.0136717 4.0877181 4.1180931 4.1582050 4.2104366 4.3332525 4.4539349 4.5120255 4.5566824 4.7099380 4.7462818 4.8293124 4.8325961 4.9361577 4.9519574 4.9773493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 337 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 337 128 allocate hpanel 0.3 MB dimensions 337 128 allocate spanelus 0.3 MB dimensions 337 128 allocate slen 0.3 MB dimensions 337 128 allocate x2 0.3 MB dimensions 337 128 allocate legendre 4.3 MB dimensions 337 13 128 allocate al,bl (row) 0.1 MB dimensions 337 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 337 2 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) 30 allocate YL 0.2 MB dimensions 15 337 2 allocate phsc 0.0 MB dimensions 337 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3827.275 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1275.758 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 337 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3884463 -0.7665091 -0.7074986 -0.5817504 -0.4310178 -0.3461618 0.3868383 0.4486047 0.4536598 0.5338861 0.5339915 0.6039386 0.8375480 0.8658177 0.8805458 0.8813696 0.9040183 0.9204496 0.9738980 1.0830908 1.1733726 1.2923478 1.3625420 1.4646420 1.5650508 1.6964813 1.9507252 2.0862718 2.1623611 2.1724354 2.2328140 2.3297452 2.4275403 2.6250642 2.6295377 2.8690322 2.8918137 3.0944844 3.1529076 3.1541309 3.2388368 3.4130629 3.4793791 3.5299017 3.5665057 3.6404887 3.7320688 3.7704409 3.8828178 3.9083746 3.9745736 4.0134785 4.1625198 4.2265132 4.2939316 4.3076049 4.4965933 4.5142692 4.5647408 4.6739035 4.6803673 4.7483846 4.8850218 4.8992288 4.9404847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 341 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 341 128 allocate hpanel 0.3 MB dimensions 341 128 allocate spanelus 0.3 MB dimensions 341 128 allocate slen 0.3 MB dimensions 341 128 allocate x2 0.3 MB dimensions 341 128 allocate legendre 4.3 MB dimensions 341 13 128 allocate al,bl (row) 0.1 MB dimensions 341 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 341 2 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) 30 allocate YL 0.2 MB dimensions 15 341 2 allocate phsc 0.0 MB dimensions 341 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1321.727 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 341 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3888218 -0.7546232 -0.7157439 -0.5772580 -0.4133751 -0.3706476 0.4100966 0.4357186 0.4449564 0.5148871 0.5223720 0.6155097 0.8399076 0.8729277 0.8805536 0.8835354 0.9000412 0.9177682 0.9690680 1.0829110 1.1682472 1.3050905 1.3614364 1.4756397 1.5548809 1.6960634 1.8803479 2.1542106 2.1695250 2.2294262 2.2807398 2.3063909 2.3733012 2.6110923 2.7092568 2.8245593 2.8782726 3.1094855 3.1473750 3.1672516 3.2452544 3.3617521 3.4841267 3.5228209 3.5553883 3.7177375 3.7319358 3.8467663 3.8518757 3.8703419 3.9215697 3.9919567 4.1877878 4.2115557 4.2221922 4.3759112 4.4426329 4.4974001 4.5646518 4.5817760 4.6256404 4.7694944 4.8280263 4.9691222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1368.787 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 -0.50000 34 MATRIX SIZE 345 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3897110 -0.7525856 -0.6935316 -0.5718208 -0.4207040 -0.3887762 0.4142269 0.4207995 0.4418114 0.4980148 0.5117870 0.6171315 0.8480103 0.8768375 0.8874085 0.8886844 0.8993932 0.9179025 0.9599045 1.0844976 1.1572134 1.2969311 1.3776354 1.4941114 1.5281064 1.6913258 1.8394017 2.1610521 2.1613322 2.2489824 2.3294143 2.3613383 2.4554232 2.5981609 2.7888680 2.8370969 2.8376039 3.0950569 3.1169877 3.1638707 3.2627588 3.3803578 3.4559119 3.5463283 3.5694400 3.6735560 3.6900279 3.7220207 3.8594786 3.8724995 3.9040092 4.0321937 4.1353381 4.1897062 4.2541263 4.3996742 4.4035287 4.4743485 4.4773253 4.5612918 4.6391436 4.7561125 4.7717249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 353 allocate HS 1.0 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 353 128 allocate hpanel 0.3 MB dimensions 353 128 allocate spanelus 0.3 MB dimensions 353 128 allocate slen 0.3 MB dimensions 353 128 allocate x2 0.3 MB dimensions 353 128 allocate legendre 4.5 MB dimensions 353 13 128 allocate al,bl (row) 0.1 MB dimensions 353 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 353 2 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) 30 allocate YL 0.2 MB dimensions 15 353 2 allocate phsc 0.0 MB dimensions 353 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1466.233 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1954.977 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 353 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3897208 -0.7801660 -0.5864213 -0.5864213 -0.5499299 -0.3237272 0.3503994 0.4417263 0.4417263 0.4945941 0.5949199 0.5949199 0.8459168 0.8771867 0.8771867 0.8987968 0.9235121 0.9235121 0.9560935 1.0432454 1.1834483 1.3476090 1.3487162 1.4686066 1.4686066 1.8296757 1.8712487 1.8712487 2.1135381 2.1257523 2.5041646 2.5041646 2.5381393 2.7414739 2.7529145 2.7529145 3.0095774 3.0349207 3.0349207 3.2095684 3.2545055 3.3327693 3.3718081 3.3898272 3.5663469 3.7166524 3.7166524 3.8297562 3.8509271 3.8509271 3.8954150 3.9004897 4.0660894 4.0660894 4.2640792 4.3509589 4.5033652 4.5033652 4.6504921 4.6624002 4.6624002 4.6850608 4.8236929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 350 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 350 128 allocate hpanel 0.3 MB dimensions 350 128 allocate spanelus 0.3 MB dimensions 350 128 allocate slen 0.3 MB dimensions 350 128 allocate x2 0.3 MB dimensions 350 128 allocate legendre 4.4 MB dimensions 350 13 128 allocate al,bl (row) 0.1 MB dimensions 350 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 350 2 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) 30 allocate YL 0.2 MB dimensions 15 350 2 allocate phsc 0.0 MB dimensions 350 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1429.167 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1429.167 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 350 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3888317 -0.7896391 -0.6198120 -0.5896993 -0.5242696 -0.3069288 0.3320335 0.4640373 0.4655515 0.5216001 0.5857366 0.5901755 0.8446037 0.8673794 0.8722550 0.8963634 0.9168062 0.9234400 0.9672315 1.0371364 1.1979335 1.3042941 1.3945565 1.4573805 1.4891245 1.8105848 1.8954749 1.9193588 2.0364157 2.0799105 2.4383489 2.5082889 2.5367190 2.6929078 2.7008229 2.8526068 2.9753391 2.9782797 3.1054323 3.1923604 3.2738478 3.2888420 3.3643549 3.3882306 3.5131451 3.6765221 3.7887245 3.8078378 3.8852068 3.8910186 3.9509204 4.0110600 4.1264915 4.1371848 4.2684861 4.3796514 4.4973714 4.5453840 4.5802770 4.6575601 4.7155749 4.7815425 4.8774682 4.9636158 4.9895863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 348 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 348 2 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) 30 allocate YL 0.2 MB dimensions 15 348 2 allocate phsc 0.0 MB dimensions 348 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1404.806 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 348 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3881780 -0.7890498 -0.6634594 -0.5902051 -0.4838730 -0.3066187 0.3311428 0.4806293 0.4812238 0.5407540 0.5631070 0.5870023 0.8501939 0.8538494 0.8702383 0.8926090 0.9068849 0.9225333 0.9780176 1.0490510 1.2017179 1.2746731 1.3834527 1.4512904 1.5729186 1.7719458 1.9008599 1.9480811 2.0495682 2.0738365 2.3558938 2.4458984 2.5302758 2.6241674 2.6524064 2.8757713 2.9153158 3.0839409 3.1827053 3.2117100 3.2150769 3.3453687 3.3890564 3.4122425 3.4556217 3.5802596 3.7826917 3.8356744 3.9304366 3.9764473 4.0390791 4.0730765 4.1479464 4.1980075 4.2320030 4.3378990 4.4501752 4.5098924 4.5980900 4.7029758 4.7259277 4.8216512 4.8900558 4.8981758 4.9231067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 341 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 341 128 allocate hpanel 0.3 MB dimensions 341 128 allocate spanelus 0.3 MB dimensions 341 128 allocate slen 0.3 MB dimensions 341 128 allocate x2 0.3 MB dimensions 341 128 allocate legendre 4.3 MB dimensions 341 13 128 allocate al,bl (row) 0.1 MB dimensions 341 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 341 2 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) 30 allocate YL 0.2 MB dimensions 15 341 2 allocate phsc 0.0 MB dimensions 341 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1321.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1762.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 188.957 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 341 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3879367 -0.7769476 -0.7018141 -0.5878242 -0.4449582 -0.3232913 0.3475040 0.4749739 0.4913059 0.5314824 0.5470747 0.5959047 0.8433555 0.8607438 0.8706027 0.8887950 0.8989316 0.9200223 0.9822678 1.0648003 1.1970520 1.2719542 1.3626560 1.4517470 1.6400415 1.7418507 1.8481874 2.0266746 2.0932746 2.1111781 2.2850938 2.3613548 2.5163639 2.5848147 2.6144537 2.8579658 2.8903607 3.1507629 3.1602512 3.1920865 3.3051910 3.3804373 3.4356603 3.4633813 3.4977022 3.5852208 3.6773530 3.8635886 3.8902607 4.0132307 4.0264671 4.0538569 4.1670820 4.2123935 4.2338314 4.3547531 4.4850731 4.5198719 4.6208432 4.6499981 4.6530372 4.7485015 4.8171024 4.8587108 4.9746976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 339 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 339 128 allocate hpanel 0.3 MB dimensions 339 128 allocate spanelus 0.3 MB dimensions 339 128 allocate slen 0.3 MB dimensions 339 128 allocate x2 0.3 MB dimensions 339 128 allocate legendre 4.3 MB dimensions 339 13 128 allocate al,bl (row) 0.1 MB dimensions 339 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 339 2 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) 30 allocate YL 0.2 MB dimensions 15 339 2 allocate phsc 0.0 MB dimensions 339 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3895.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1298.607 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 339 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3881729 -0.7540152 -0.7309409 -0.5831222 -0.4129970 -0.3534640 0.3768094 0.4555399 0.4804124 0.5114189 0.5394319 0.6103886 0.8390360 0.8714142 0.8735013 0.8893646 0.8902726 0.9173168 0.9778714 1.0753223 1.1855275 1.2936391 1.3493766 1.4602861 1.6193573 1.7349735 1.8357474 2.1221978 2.1321764 2.1477175 2.2497305 2.3452251 2.4089304 2.6010873 2.6505988 2.8132034 2.8882972 3.1388738 3.1802875 3.1949740 3.2573087 3.4151791 3.4555406 3.4875110 3.5494404 3.6754158 3.7091548 3.8544589 3.8548517 3.9161935 3.9391017 4.0760570 4.1361103 4.1962562 4.3013105 4.3314930 4.4960809 4.5108144 4.5974528 4.6243301 4.6310603 4.7145678 4.7483664 4.9680437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 352 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 352 128 allocate hpanel 0.3 MB dimensions 352 128 allocate spanelus 0.3 MB dimensions 352 128 allocate slen 0.3 MB dimensions 352 128 allocate x2 0.3 MB dimensions 352 128 allocate legendre 4.5 MB dimensions 352 13 128 allocate al,bl (row) 0.1 MB dimensions 352 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 352 2 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) 30 allocate YL 0.2 MB dimensions 15 352 2 allocate phsc 0.0 MB dimensions 352 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1453.807 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 352 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3882184 -0.8006053 -0.5935191 -0.5935191 -0.5587239 -0.2855241 0.3088639 0.4898493 0.4898493 0.5418044 0.5807141 0.5807141 0.8390759 0.8660184 0.8660184 0.8941448 0.9246355 0.9246355 0.9780250 1.0129920 1.2163937 1.2658658 1.4482544 1.4482544 1.5037412 1.8571515 1.8891180 1.8891180 1.9376088 2.0400582 2.4995599 2.4995599 2.5455287 2.6899767 2.6899767 2.9067367 2.9444296 2.9444296 3.0794595 3.1965882 3.2271804 3.3090081 3.3398240 3.3410673 3.5395878 3.6032090 3.8477557 3.8477557 3.8875271 3.8875271 4.0179637 4.0770893 4.1929881 4.2078218 4.2078218 4.5522946 4.5567929 4.5567929 4.5741163 4.6441651 4.6441651 4.7768162 4.8196826 4.9156708 4.9156708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 346 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 346 128 allocate hpanel 0.3 MB dimensions 346 128 allocate spanelus 0.3 MB dimensions 346 128 allocate slen 0.3 MB dimensions 346 128 allocate x2 0.3 MB dimensions 346 128 allocate legendre 4.4 MB dimensions 346 13 128 allocate al,bl (row) 0.1 MB dimensions 346 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 346 2 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) 30 allocate YL 0.2 MB dimensions 15 346 2 allocate phsc 0.0 MB dimensions 346 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4142.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1840.966 Mflops Seclr4(Backtransform (CPU)) : 0.010 194.538 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 346 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3878041 -0.8024301 -0.6277418 -0.5945137 -0.5273881 -0.2812358 0.3036877 0.5073011 0.5093728 0.5538499 0.5625104 0.5719452 0.8410080 0.8596080 0.8637409 0.8925698 0.9187704 0.9248431 0.9872845 1.0171913 1.2217850 1.2425502 1.4236525 1.4437518 1.6094168 1.7925745 1.8418751 1.9105168 1.9797963 2.0288791 2.4610773 2.5024831 2.5083213 2.6547992 2.6620834 2.9010601 2.9132644 3.0534422 3.1091034 3.2100519 3.2499796 3.2697275 3.3458598 3.3460727 3.4405269 3.5996414 3.8927590 3.8993455 3.9037694 3.9333141 4.0244510 4.1209681 4.1593078 4.2535555 4.2894225 4.4430071 4.4597915 4.5750738 4.6019136 4.6733522 4.6902529 4.8105521 4.8537206 4.8782433 4.9181824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 348 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 348 2 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) 30 allocate YL 0.2 MB dimensions 15 348 2 allocate phsc 0.0 MB dimensions 348 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1873.075 Mflops Seclr4(Backtransform (CPU)) : 0.010 193.766 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 348 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3877013 -0.7937479 -0.6697089 -0.5924550 -0.4832366 -0.2954549 0.3174891 0.4999317 0.5183488 0.5355039 0.5551580 0.5795455 0.8502486 0.8509785 0.8647212 0.8907305 0.9073987 0.9227057 0.9885772 1.0404598 1.2144417 1.2456811 1.3902905 1.4444943 1.7021001 1.7388723 1.7944351 1.9605775 2.0463485 2.0492290 2.3836585 2.4100714 2.5369035 2.5963665 2.6289457 2.8822013 2.9007433 3.1209087 3.2031992 3.2173249 3.2710710 3.3362753 3.3427525 3.3827852 3.4001822 3.5941230 3.7642281 3.9337600 3.9687509 4.0088197 4.0208858 4.0883835 4.1022294 4.2107714 4.3045546 4.3905519 4.5274917 4.5401015 4.5835515 4.6594761 4.6791171 4.7664418 4.8100078 4.8373144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 332 allocate HS 0.8 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 332 128 allocate hpanel 0.3 MB dimensions 332 128 allocate spanelus 0.3 MB dimensions 332 128 allocate slen 0.3 MB dimensions 332 128 allocate x2 0.3 MB dimensions 332 128 allocate legendre 4.2 MB dimensions 332 13 128 allocate al,bl (row) 0.1 MB dimensions 332 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 332 2 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) 30 allocate YL 0.2 MB dimensions 15 332 2 allocate phsc 0.0 MB dimensions 332 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 1219.812 Mflops 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 332 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.3876667 -0.8075025 -0.5960695 -0.5960695 -0.5618560 -0.2716305 0.2939429 0.5221867 0.5221867 0.5600391 0.5601179 0.5601179 0.8370619 0.8618867 0.8618867 0.8928191 0.9261330 0.9261330 0.9918442 1.0011855 1.2291152 1.2292718 1.4413694 1.4413694 1.6572842 1.7167905 1.8959103 1.8959103 1.9247546 2.0138718 2.4994565 2.4994565 2.5494010 2.6660952 2.6660952 2.9133156 2.9133156 3.0282518 3.0542857 3.2040454 3.2200379 3.3004071 3.3177502 3.3308493 3.4342395 3.6356986 3.8480568 3.8480568 3.9643510 3.9643510 4.0870488 4.1074209 4.1560215 4.3598389 4.3598389 4.4112832 4.4112832 4.5066428 4.6911116 4.7084388 4.7084388 4.8150369 4.8409949 4.8409949 4.8633144 4.9643441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 342 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 342 128 allocate hpanel 0.3 MB dimensions 342 128 allocate spanelus 0.3 MB dimensions 342 128 allocate slen 0.3 MB dimensions 342 128 allocate x2 0.3 MB dimensions 342 128 allocate legendre 4.3 MB dimensions 342 13 128 allocate al,bl (row) 0.1 MB dimensions 342 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 342 2 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) 30 allocate YL 0.2 MB dimensions 15 342 2 allocate phsc 0.0 MB dimensions 342 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1333.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1777.853 Mflops Seclr4(Backtransform (CPU)) : 0.010 195.915 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 342 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3933902 -0.7113150 -0.5888672 -0.5630720 -0.5039770 -0.4369039 0.3592775 0.3650022 0.3962979 0.4851888 0.5592154 0.5830347 0.8700573 0.8858102 0.8904716 0.9235972 0.9308289 0.9347637 0.9431376 1.0941496 1.1058898 1.1429809 1.4949947 1.5297970 1.5460138 1.7119466 1.8187332 1.8773326 2.3118757 2.3930753 2.4560996 2.5167290 2.5882833 2.6082242 2.7437789 2.9174606 2.9458611 3.1903206 3.2189659 3.3469919 3.3519345 3.4408777 3.4677437 3.4790518 3.5289491 3.5645957 3.5690752 3.6409532 3.7090232 3.7227660 3.8419171 3.8957620 3.9989598 4.0637156 4.1341584 4.2428555 4.2693979 4.3416492 4.4509468 4.4797962 4.5383553 4.5968177 4.6329897 4.7511027 4.7524371 4.7981951 4.8313957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 342 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 342 128 allocate hpanel 0.3 MB dimensions 342 128 allocate spanelus 0.3 MB dimensions 342 128 allocate slen 0.3 MB dimensions 342 128 allocate x2 0.3 MB dimensions 342 128 allocate legendre 4.3 MB dimensions 342 13 128 allocate al,bl (row) 0.1 MB dimensions 342 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 342 2 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) 30 allocate YL 0.2 MB dimensions 15 342 2 allocate phsc 0.0 MB dimensions 342 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1333.390 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 342 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3919970 -0.7380288 -0.6171456 -0.5670393 -0.4900528 -0.4015283 0.3778668 0.3830172 0.4363842 0.4645172 0.5503135 0.5914008 0.8635307 0.8806110 0.8901241 0.9061569 0.9232809 0.9306702 0.9450553 1.0988266 1.1243540 1.2017424 1.4486790 1.5135519 1.5265053 1.6784013 1.8480982 1.9521604 2.2534278 2.3574332 2.4277333 2.5075105 2.5751496 2.6272134 2.6899395 2.8516665 2.9317427 3.0973518 3.1716735 3.2845722 3.3702610 3.4456641 3.4569577 3.4734205 3.5165109 3.5821306 3.5974243 3.6762039 3.7070299 3.7530993 3.8273912 3.9615004 4.0719768 4.1519473 4.1951666 4.3181111 4.3647725 4.3985943 4.4993315 4.5251537 4.6559505 4.7191380 4.7335637 4.7666875 4.8537366 4.9121060 4.9839684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 344 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 344 128 allocate hpanel 0.3 MB dimensions 344 128 allocate spanelus 0.3 MB dimensions 344 128 allocate slen 0.3 MB dimensions 344 128 allocate x2 0.3 MB dimensions 344 128 allocate legendre 4.4 MB dimensions 344 13 128 allocate al,bl (row) 0.1 MB dimensions 344 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 344 2 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) 30 allocate YL 0.2 MB dimensions 15 344 2 allocate phsc 0.0 MB dimensions 344 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4070.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1356.919 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 344 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3905975 -0.7593731 -0.6411524 -0.5715244 -0.4819260 -0.3677410 0.3959432 0.3982076 0.4502101 0.4807715 0.5441128 0.5931316 0.8572343 0.8700511 0.8834180 0.8897251 0.9229856 0.9305055 0.9530512 1.1003173 1.1351741 1.2539054 1.4101305 1.4988235 1.5141337 1.6433251 1.9147567 2.0462859 2.2132822 2.2857077 2.3545150 2.4715645 2.5090173 2.6056819 2.7124854 2.7797166 2.9915271 3.0394691 3.1205661 3.2222718 3.3546014 3.3813054 3.4011272 3.4865697 3.5396624 3.6051787 3.6896547 3.7264210 3.7497900 3.8076852 3.8814243 4.0328172 4.1273051 4.2325636 4.2662748 4.3177378 4.4023859 4.4832900 4.5481149 4.6042915 4.6220089 4.7801652 4.7991914 4.9001475 4.9654674 4.9856193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 343 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 343 128 allocate hpanel 0.3 MB dimensions 343 128 allocate spanelus 0.3 MB dimensions 343 128 allocate slen 0.3 MB dimensions 343 128 allocate x2 0.3 MB dimensions 343 128 allocate legendre 4.4 MB dimensions 343 13 128 allocate al,bl (row) 0.1 MB dimensions 343 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 343 2 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) 30 allocate YL 0.2 MB dimensions 15 343 2 allocate phsc 0.0 MB dimensions 343 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1345.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4035.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1793.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 191.180 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 343 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3895689 -0.7729581 -0.6568552 -0.5748336 -0.4783174 -0.3434552 0.4059260 0.4097817 0.4482324 0.5096099 0.5432414 0.5898754 0.8411604 0.8654971 0.8748299 0.8892898 0.9251844 0.9307081 0.9622416 1.1022160 1.1384597 1.2827560 1.3837093 1.4846601 1.5017898 1.6430649 2.0050286 2.1317883 2.1879274 2.2524578 2.2643526 2.3639021 2.4678715 2.5641368 2.6968411 2.8040119 2.9885317 3.0148398 3.0858256 3.2010629 3.3393743 3.3876826 3.3992073 3.5113279 3.5397701 3.6320969 3.6813758 3.7175009 3.8117398 3.8831960 3.9757442 4.0924217 4.1604194 4.2278269 4.3164484 4.3674407 4.4028662 4.5351900 4.5546459 4.5852643 4.7252646 4.7973726 4.8734693 4.8953471 4.9560825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 340 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 340 128 allocate hpanel 0.3 MB dimensions 340 128 allocate spanelus 0.3 MB dimensions 340 128 allocate slen 0.3 MB dimensions 340 128 allocate x2 0.3 MB dimensions 340 128 allocate legendre 4.3 MB dimensions 340 13 128 allocate al,bl (row) 0.1 MB dimensions 340 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 340 2 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) 30 allocate YL 0.2 MB dimensions 15 340 2 allocate phsc 0.0 MB dimensions 340 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1310.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 3930.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1746.844 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 340 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3891915 -0.7776103 -0.6622894 -0.5760379 -0.4773439 -0.3346258 0.4096498 0.4133420 0.4483073 0.5194409 0.5453317 0.5868042 0.8329181 0.8668091 0.8714518 0.8891755 0.9269017 0.9303427 0.9664846 1.1037662 1.1385484 1.2907614 1.3733770 1.4800994 1.4920842 1.6547889 2.0902086 2.1049915 2.1926850 2.2177692 2.3008543 2.3109639 2.3865945 2.5611397 2.6878758 2.8467308 2.9500877 3.0057200 3.0677108 3.1936307 3.3219410 3.3978594 3.4720618 3.5098939 3.5603078 3.6174062 3.6615985 3.7247665 3.8100419 3.9268189 4.0070219 4.0591022 4.2109389 4.2528998 4.3262462 4.3739461 4.4120667 4.5255321 4.5502946 4.6311283 4.7695765 4.8085597 4.8667361 4.9461540 4.9562331 4.9741365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1368.787 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 345 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3914892 -0.7483653 -0.6108853 -0.5741584 -0.5026136 -0.3813842 0.3949987 0.3952029 0.4230915 0.4460697 0.5748234 0.5961433 0.8580157 0.8827452 0.8876348 0.9117636 0.9196259 0.9235782 0.9450846 1.0869130 1.1381155 1.2303867 1.4279334 1.5032210 1.5055824 1.7290947 1.8426014 1.9192856 2.2218262 2.3238460 2.4213251 2.4934463 2.5918215 2.6340088 2.7453525 2.8394915 2.9305240 3.1006200 3.1095050 3.3023235 3.3579587 3.4031729 3.4099005 3.5046362 3.5202926 3.5579174 3.5679801 3.7051066 3.7544654 3.8204426 3.9164550 4.0020698 4.0035956 4.1247449 4.1543635 4.2557829 4.3540938 4.4793009 4.4998327 4.5345963 4.6734828 4.7082649 4.7822323 4.7939016 4.9159670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 348 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 348 2 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) 30 allocate YL 0.2 MB dimensions 15 348 2 allocate phsc 0.0 MB dimensions 348 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1404.806 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 348 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3902273 -0.7630242 -0.6451548 -0.5784021 -0.4773808 -0.3605575 0.3943617 0.4166743 0.4252976 0.4831562 0.5645051 0.6010334 0.8546827 0.8720877 0.8850131 0.8992819 0.9109035 0.9212223 0.9538913 1.0869166 1.1505966 1.2843687 1.3838359 1.4873185 1.5067713 1.7091912 1.8761486 1.9999430 2.1802845 2.2438331 2.3442313 2.4855711 2.5325043 2.6151683 2.7620090 2.8426053 2.9738931 3.0175795 3.0589955 3.2250038 3.3441553 3.3678795 3.4291379 3.4613123 3.5733416 3.5920515 3.6511043 3.7290049 3.7947222 3.8913972 3.9327604 4.0521392 4.0800336 4.1089838 4.2075970 4.2967512 4.4109876 4.4510674 4.5342020 4.6192951 4.7186518 4.8360376 4.8527553 4.8946449 4.9745617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1368.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1825.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 193.416 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 345 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3891992 -0.7700009 -0.6753855 -0.5813897 -0.4544218 -0.3482240 0.3920586 0.4301795 0.4396050 0.5136428 0.5540729 0.5989583 0.8477581 0.8622254 0.8838750 0.8858843 0.9115711 0.9210181 0.9641938 1.0907768 1.1564314 1.3027251 1.3642794 1.4742214 1.5252969 1.6865444 1.9473829 2.0729513 2.1493886 2.1976768 2.2619451 2.4141447 2.5049698 2.5494286 2.7091447 2.9022518 2.9578564 2.9947004 3.1018036 3.1983535 3.3107668 3.3538004 3.3949410 3.4793699 3.6348457 3.6382780 3.6803527 3.7699503 3.8120968 3.9154655 3.9822509 4.0415200 4.1154847 4.1772243 4.2485785 4.3664667 4.4283821 4.4520228 4.5628579 4.6282648 4.7714661 4.8058158 4.8620833 4.9606533 4.9861367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 341 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 341 128 allocate hpanel 0.3 MB dimensions 341 128 allocate spanelus 0.3 MB dimensions 341 128 allocate slen 0.3 MB dimensions 341 128 allocate x2 0.3 MB dimensions 341 128 allocate legendre 4.3 MB dimensions 341 13 128 allocate al,bl (row) 0.1 MB dimensions 341 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 341 2 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) 30 allocate YL 0.2 MB dimensions 15 341 2 allocate phsc 0.0 MB dimensions 341 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 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1321.727 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1321.727 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 341 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3886834 -0.7695708 -0.6954656 -0.5818418 -0.4385767 -0.3461946 0.4000775 0.4313795 0.4470481 0.5266853 0.5454350 0.5984661 0.8372295 0.8650178 0.8785737 0.8843035 0.9119777 0.9199244 0.9708610 1.0944788 1.1583158 1.2944022 1.3660722 1.4694369 1.5380707 1.6829865 2.0328764 2.0442390 2.1534447 2.1992053 2.2567565 2.3315097 2.4369592 2.5344132 2.6856875 2.9128987 2.9325582 3.0311747 3.0684320 3.1956407 3.2898790 3.4042670 3.4218829 3.5224209 3.6308644 3.6606820 3.6958763 3.7764816 3.8234002 3.9163029 3.9599179 4.0517568 4.1135937 4.1798994 4.3179245 4.4237204 4.4520742 4.4913791 4.5696531 4.6428251 4.7388744 4.7852156 4.8570225 4.9379962 4.9410771 4.9951350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 343 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 343 128 allocate hpanel 0.3 MB dimensions 343 128 allocate spanelus 0.3 MB dimensions 343 128 allocate slen 0.3 MB dimensions 343 128 allocate x2 0.3 MB dimensions 343 128 allocate legendre 4.4 MB dimensions 343 13 128 allocate al,bl (row) 0.1 MB dimensions 343 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 343 2 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) 30 allocate YL 0.2 MB dimensions 15 343 2 allocate phsc 0.0 MB dimensions 343 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4035.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1345.120 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 -0.33333 53 MATRIX SIZE 343 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3888209 -0.7649434 -0.6998854 -0.5796206 -0.4316284 -0.3551395 0.4136330 0.4239743 0.4431622 0.5220061 0.5338487 0.6060524 0.8382181 0.8682437 0.8778476 0.8848737 0.9113314 0.9177580 0.9691952 1.0932060 1.1575711 1.2985740 1.3664781 1.4741561 1.5377161 1.6810938 1.9552327 2.1211125 2.1610512 2.2041514 2.2938658 2.3465532 2.3688193 2.5509822 2.7065417 2.8863892 2.9280450 3.0226858 3.0955218 3.1922647 3.2894322 3.3897291 3.4344256 3.5215234 3.6133484 3.6802855 3.7163949 3.7938675 3.8104142 3.8929912 3.9461618 4.0480560 4.1295066 4.1859879 4.3026073 4.3925564 4.4661918 4.5175669 4.5302076 4.5748274 4.7550062 4.7931006 4.8580620 4.8944969 4.9706057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1368.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1825.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 190.440 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 345 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3895739 -0.7593739 -0.6852769 -0.5753784 -0.4367295 -0.3711754 0.4135511 0.4227828 0.4311284 0.5023428 0.5286321 0.6118118 0.8479184 0.8720473 0.8841442 0.8871343 0.9097717 0.9162700 0.9608806 1.0908198 1.1523877 1.2989852 1.3732792 1.4880698 1.5249497 1.6849693 1.8761988 2.1177782 2.1784048 2.2577289 2.2730430 2.4093764 2.4519979 2.5615707 2.7786409 2.8530554 2.8934411 3.0543523 3.0946252 3.1823797 3.2930660 3.3654270 3.4594156 3.5007363 3.6242110 3.6493871 3.6819487 3.7465404 3.7714302 3.9090187 3.9236137 4.0837560 4.1287908 4.1802416 4.2724138 4.3074859 4.4066137 4.4722666 4.5302569 4.6016827 4.6976435 4.7611696 4.8132277 4.9664908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 344 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 344 128 allocate hpanel 0.3 MB dimensions 344 128 allocate spanelus 0.3 MB dimensions 344 128 allocate slen 0.3 MB dimensions 344 128 allocate x2 0.3 MB dimensions 344 128 allocate legendre 4.4 MB dimensions 344 13 128 allocate al,bl (row) 0.1 MB dimensions 344 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 344 2 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) 30 allocate YL 0.2 MB dimensions 15 344 2 allocate phsc 0.0 MB dimensions 344 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1356.919 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 4070.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1809.226 Mflops Seclr4(Backtransform (CPU)) : 0.010 192.296 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 344 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3907373 -0.7511302 -0.6553241 -0.5704809 -0.4580389 -0.3867865 0.4006403 0.4010602 0.4430574 0.4699547 0.5367047 0.6075126 0.8562560 0.8778719 0.8882629 0.9008051 0.9117372 0.9178030 0.9516845 1.0928211 1.1410778 1.2598643 1.4051755 1.5076533 1.5122134 1.6922990 1.8355669 2.0373123 2.1968347 2.3249040 2.3446541 2.4672639 2.5449858 2.5847846 2.7613293 2.8766231 2.8870632 3.0318029 3.1124829 3.2087477 3.3145291 3.4336207 3.4930883 3.4966075 3.5933421 3.6015623 3.6447526 3.6494568 3.6901422 3.8611125 3.9171001 4.0595870 4.0744111 4.1775216 4.2109131 4.3227793 4.4095088 4.4142721 4.5061083 4.6078615 4.6763016 4.7275913 4.7913086 4.8697207 4.9465351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 347 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 347 128 allocate hpanel 0.3 MB dimensions 347 128 allocate spanelus 0.3 MB dimensions 347 128 allocate slen 0.3 MB dimensions 347 128 allocate x2 0.3 MB dimensions 347 128 allocate legendre 4.4 MB dimensions 347 13 128 allocate al,bl (row) 0.1 MB dimensions 347 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 347 2 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) 30 allocate YL 0.2 MB dimensions 15 347 2 allocate phsc 0.0 MB dimensions 347 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1392.731 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 347 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3895813 -0.7768604 -0.6293467 -0.5854108 -0.5041694 -0.3318124 0.3596685 0.4407391 0.4413316 0.4989523 0.5807539 0.5991974 0.8493496 0.8726944 0.8774918 0.9006899 0.9138008 0.9194925 0.9583068 1.0601936 1.1761050 1.3355931 1.3458269 1.4718737 1.4907088 1.7751562 1.8693572 1.9513912 2.1249023 2.1423222 2.4103116 2.4798175 2.5554365 2.6544687 2.7509050 2.8459699 2.9567163 3.0315315 3.0569634 3.2389054 3.3003090 3.3117358 3.3640138 3.4581414 3.5083305 3.6920373 3.6956544 3.7863837 3.8287306 3.9337716 3.9403437 3.9808397 4.0227014 4.1409621 4.2754407 4.2918756 4.4173467 4.5110796 4.5795432 4.6149563 4.7803567 4.7842586 4.8999562 4.9708185 4.9728698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 346 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 346 128 allocate hpanel 0.3 MB dimensions 346 128 allocate spanelus 0.3 MB dimensions 346 128 allocate slen 0.3 MB dimensions 346 128 allocate x2 0.3 MB dimensions 346 128 allocate legendre 4.4 MB dimensions 346 13 128 allocate al,bl (row) 0.1 MB dimensions 346 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 346 2 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) 30 allocate YL 0.2 MB dimensions 15 346 2 allocate phsc 0.0 MB dimensions 346 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 1380.725 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 346 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3886905 -0.7804109 -0.6661198 -0.5885054 -0.4714162 -0.3252268 0.3520588 0.4550858 0.4647937 0.5248689 0.5646241 0.5964816 0.8499083 0.8605909 0.8745224 0.8947304 0.9067043 0.9182314 0.9694915 1.0662803 1.1827102 1.3062302 1.3590167 1.4620158 1.5369006 1.7565932 1.9053488 1.9847016 2.0851027 2.1244791 2.3348768 2.4618196 2.5006812 2.5978663 2.6825022 2.8869865 2.9553099 3.0640173 3.1364623 3.1805721 3.2663666 3.3322974 3.3861807 3.4542016 3.5157135 3.6610699 3.7215910 3.7723973 3.8568682 3.9713537 4.0175059 4.0300669 4.1137517 4.2316696 4.2560380 4.3037230 4.4124931 4.4404248 4.5649248 4.6835318 4.8016626 4.8387936 4.8733433 4.9719264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 341 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 341 128 allocate hpanel 0.3 MB dimensions 341 128 allocate spanelus 0.3 MB dimensions 341 128 allocate slen 0.3 MB dimensions 341 128 allocate x2 0.3 MB dimensions 341 128 allocate legendre 4.3 MB dimensions 341 13 128 allocate al,bl (row) 0.1 MB dimensions 341 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 341 2 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) 30 allocate YL 0.2 MB dimensions 15 341 2 allocate phsc 0.0 MB dimensions 341 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3965.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1762.303 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 341 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3881745 -0.7734455 -0.7007670 -0.5886989 -0.4374115 -0.3338132 0.3602649 0.4564456 0.4788620 0.5375309 0.5479126 0.5949142 0.8433336 0.8612481 0.8746566 0.8880751 0.9026066 0.9169638 0.9775828 1.0776744 1.1825110 1.2867738 1.3535351 1.4576858 1.5982358 1.7302421 1.9375666 1.9761230 2.1039969 2.1675386 2.2639610 2.3758301 2.5084249 2.5315664 2.6282832 2.8560730 2.9644250 3.0881754 3.1648377 3.2367651 3.2764789 3.3484356 3.4130672 3.4834745 3.5462288 3.6295169 3.6905858 3.7934548 3.8707762 3.9767492 4.0274924 4.0709953 4.1178552 4.1610216 4.3258912 4.3390218 4.4435168 4.4977761 4.5807797 4.6537984 4.7634378 4.7832690 4.8267773 4.9077200 4.9396709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 342 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 342 128 allocate hpanel 0.3 MB dimensions 342 128 allocate spanelus 0.3 MB dimensions 342 128 allocate slen 0.3 MB dimensions 342 128 allocate x2 0.3 MB dimensions 342 128 allocate legendre 4.3 MB dimensions 342 13 128 allocate al,bl (row) 0.1 MB dimensions 342 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 342 2 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) 30 allocate YL 0.2 MB dimensions 15 342 2 allocate phsc 0.0 MB dimensions 342 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1333.390 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 1333.390 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 342 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3881730 -0.7563525 -0.7274297 -0.5858805 -0.4079192 -0.3569946 0.3805499 0.4448138 0.4780267 0.5242201 0.5402234 0.6051446 0.8389589 0.8684946 0.8759630 0.8857550 0.8979024 0.9147419 0.9775685 1.0845211 1.1773078 1.2952401 1.3435770 1.4610782 1.6129166 1.7233721 1.8827167 2.0572069 2.1422719 2.1783730 2.2645821 2.3487484 2.4086332 2.5476259 2.6323409 2.8371462 2.9576504 3.0590666 3.2216981 3.2276740 3.2562043 3.3868834 3.4419125 3.5193015 3.5581373 3.6523236 3.7183560 3.7824807 3.8522783 3.9486149 3.9919119 4.0339040 4.1205307 4.1453608 4.3407129 4.3861072 4.4420448 4.5221684 4.5726445 4.6282806 4.7042701 4.7404991 4.8303649 4.9237826 4.9603679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 348 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 348 2 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) 30 allocate YL 0.2 MB dimensions 15 348 2 allocate phsc 0.0 MB dimensions 348 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1404.806 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 348 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3886859 -0.7512360 -0.7224228 -0.5809077 -0.3938990 -0.3840822 0.4052259 0.4295811 0.4560000 0.5197217 0.5247955 0.6148309 0.8413978 0.8728327 0.8789914 0.8881177 0.8960779 0.9135179 0.9702637 1.0868154 1.1670101 1.3140878 1.3449765 1.4724161 1.5699764 1.7207969 1.8545595 2.1189698 2.1696683 2.1994712 2.2879835 2.3439813 2.3901424 2.5468218 2.7068338 2.8439073 2.9285388 3.0425049 3.1942102 3.2191435 3.2517060 3.3442484 3.4665546 3.4782999 3.5959189 3.6931365 3.7711660 3.7784314 3.8237978 3.8756306 4.0215007 4.0537155 4.1026260 4.1135476 4.3083369 4.3392524 4.4230445 4.4637865 4.5741732 4.6677012 4.6866892 4.7367563 4.7968338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 348 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 348 2 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) 30 allocate YL 0.2 MB dimensions 15 348 2 allocate phsc 0.0 MB dimensions 348 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1404.806 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 348 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3881798 -0.7945825 -0.6414436 -0.5935336 -0.5063314 -0.2968562 0.3201050 0.4820599 0.4905361 0.5408348 0.5700284 0.5843351 0.8450163 0.8608454 0.8669442 0.8937521 0.9150424 0.9210008 0.9782563 1.0355709 1.2078469 1.2703936 1.4009310 1.4512962 1.5530226 1.8195189 1.8894254 1.8906306 2.0206025 2.0597474 2.4258477 2.4772550 2.5143860 2.6458026 2.6638379 2.8616310 3.0045960 3.0117064 3.1536547 3.1879040 3.2522884 3.2775401 3.3296038 3.4097311 3.5101728 3.5795116 3.8243504 3.8483542 3.8886224 3.9710140 4.0059198 4.0684199 4.1161738 4.2469569 4.2701598 4.4056412 4.4656070 4.4858508 4.5735211 4.6811556 4.7481801 4.8312828 4.8716484 4.9417218 4.9612621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1368.787 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 1368.787 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 345 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3878017 -0.7891923 -0.6772892 -0.5943179 -0.4693837 -0.3045167 0.3260223 0.4842386 0.5099750 0.5472092 0.5521986 0.5792100 0.8491716 0.8540619 0.8661944 0.8911224 0.9070302 0.9190217 0.9855265 1.0520341 1.2058824 1.2564983 1.3758428 1.4489397 1.6493693 1.7884429 1.8253471 1.9253501 2.0582103 2.0937802 2.3542767 2.4262075 2.5060257 2.5827845 2.6062714 2.8338242 3.0222170 3.1298249 3.1617191 3.2194350 3.2520621 3.3148830 3.3577837 3.4504843 3.4579097 3.5618156 3.7633031 3.8547257 3.9217094 3.9720738 4.0572458 4.1282770 4.1383412 4.1784223 4.3122086 4.3583312 4.4817814 4.5072502 4.5899175 4.6505964 4.7147479 4.7919023 4.8606855 4.9204534 4.9265528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 342 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 342 128 allocate hpanel 0.3 MB dimensions 342 128 allocate spanelus 0.3 MB dimensions 342 128 allocate slen 0.3 MB dimensions 342 128 allocate x2 0.3 MB dimensions 342 128 allocate legendre 4.3 MB dimensions 342 13 128 allocate al,bl (row) 0.1 MB dimensions 342 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 342 2 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) 30 allocate YL 0.2 MB dimensions 15 342 2 allocate phsc 0.0 MB dimensions 342 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1333.390 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 342 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3877992 -0.7734549 -0.7106396 -0.5913652 -0.4319828 -0.3281636 0.3481018 0.4676207 0.5148777 0.5206275 0.5501984 0.5911951 0.8427136 0.8638310 0.8679674 0.8899585 0.8981742 0.9163013 0.9846693 1.0712128 1.1947313 1.2702246 1.3503268 1.4518273 1.6798118 1.7626275 1.8094413 1.9878294 2.0931804 2.1555804 2.2756942 2.3687103 2.4986877 2.5566873 2.5662634 2.8218884 2.9983081 3.0947326 3.1912544 3.2437078 3.3049099 3.4025614 3.4543383 3.4582161 3.4842088 3.6008586 3.6215419 3.8250680 3.9387156 3.9662834 4.0061805 4.0596732 4.1418018 4.2645622 4.2752702 4.3770727 4.4422556 4.5647486 4.5907106 4.6227252 4.6478940 4.8030176 4.8183015 4.8384793 4.9875718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 342 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 342 128 allocate hpanel 0.3 MB dimensions 342 128 allocate spanelus 0.3 MB dimensions 342 128 allocate slen 0.3 MB dimensions 342 128 allocate x2 0.3 MB dimensions 342 128 allocate legendre 4.3 MB dimensions 342 13 128 allocate al,bl (row) 0.1 MB dimensions 342 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 342 2 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) 30 allocate YL 0.2 MB dimensions 15 342 2 allocate phsc 0.0 MB dimensions 342 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 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1333.390 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 342 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3876657 -0.8005804 -0.6456395 -0.5964745 -0.5072726 -0.2840906 0.3058074 0.5070880 0.5233622 0.5554180 0.5556387 0.5647671 0.8442144 0.8559981 0.8631171 0.8917741 0.9159891 0.9224225 0.9903706 1.0260498 1.2206707 1.2368973 1.4074127 1.4444820 1.7049196 1.7133178 1.8375434 1.8988121 2.0233139 2.0306044 2.4511304 2.4759639 2.4845028 2.6249266 2.6378570 2.8447011 3.0113331 3.1100513 3.1277878 3.2110840 3.2242893 3.2680464 3.3123486 3.3917830 3.4240234 3.6114660 3.8429599 3.8631798 3.9507500 4.0099173 4.0129021 4.1193093 4.1623337 4.2290431 4.3159464 4.4129287 4.4518973 4.5993781 4.6067634 4.6620978 4.6759988 4.7624262 4.8981363 4.9316628 4.9590791 4.9712674 4.9878818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 348 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 348 128 allocate hpanel 0.3 MB dimensions 348 128 allocate spanelus 0.3 MB dimensions 348 128 allocate slen 0.3 MB dimensions 348 128 allocate x2 0.3 MB dimensions 348 128 allocate legendre 4.4 MB dimensions 348 13 128 allocate al,bl (row) 0.1 MB dimensions 348 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 348 2 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) 30 allocate YL 0.2 MB dimensions 15 348 2 allocate phsc 0.0 MB dimensions 348 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 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4214.419 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1404.806 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 348 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3892016 -0.7670544 -0.6800294 -0.5829072 -0.4459634 -0.3539694 0.3848274 0.4350044 0.4439816 0.5101382 0.5481664 0.6084780 0.8492947 0.8694667 0.8784440 0.8952967 0.9086722 0.9091284 0.9635325 1.0869378 1.1600774 1.3239370 1.3434946 1.4762572 1.5293073 1.7325230 1.8639846 2.0553899 2.1449654 2.1994553 2.2958543 2.4453326 2.4794110 2.5429645 2.7395074 2.9061113 2.9661437 3.0040257 3.1030529 3.1703299 3.3053516 3.3938787 3.3939965 3.4851972 3.5916444 3.6629214 3.6995437 3.7268119 3.7854274 3.9146708 4.0051433 4.0470606 4.1358190 4.1817560 4.2598596 4.3169291 4.3671891 4.4215351 4.5020603 4.7265542 4.7632148 4.7955695 4.8563226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 345 allocate HS 0.9 MB allocate Z 0.5 MB allocate spanel 0.3 MB dimensions 345 128 allocate hpanel 0.3 MB dimensions 345 128 allocate spanelus 0.3 MB dimensions 345 128 allocate slen 0.3 MB dimensions 345 128 allocate x2 0.3 MB dimensions 345 128 allocate legendre 4.4 MB dimensions 345 13 128 allocate al,bl (row) 0.1 MB dimensions 345 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 345 2 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) 30 allocate YL 0.2 MB dimensions 15 345 2 allocate phsc 0.0 MB dimensions 345 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4106.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1368.787 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 345 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3884488 -0.7634075 -0.7099857 -0.5870292 -0.4163325 -0.3566775 0.3834400 0.4365677 0.4681134 0.5296097 0.5396540 0.6040982 0.8425204 0.8668304 0.8768218 0.8880527 0.9067190 0.9084657 0.9731092 1.0924168 1.1651144 1.3090486 1.3384334 1.4657527 1.5788629 1.7267141 1.9027918 2.0357018 2.1320110 2.2267108 2.2443975 2.3958515 2.4323607 2.4977002 2.6567237 2.9164074 2.9305472 3.0673953 3.1561967 3.2425113 3.3024733 3.3476843 3.3838195 3.4813202 3.6445530 3.6642935 3.7115813 3.7278640 3.8262922 3.9662028 4.0057352 4.0321052 4.1147890 4.1308887 4.3462466 4.3847852 4.4068057 4.4372513 4.5494844 4.6957950 4.7350768 4.7833951 4.8741771 4.9687630 4.9992007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 342 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 342 128 allocate hpanel 0.3 MB dimensions 342 128 allocate spanelus 0.3 MB dimensions 342 128 allocate slen 0.3 MB dimensions 342 128 allocate x2 0.3 MB dimensions 342 128 allocate legendre 4.3 MB dimensions 342 13 128 allocate al,bl (row) 0.1 MB dimensions 342 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 342 2 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) 30 allocate YL 0.2 MB dimensions 15 342 2 allocate phsc 0.0 MB dimensions 342 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1333.390 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 342 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3881728 -0.7582455 -0.7243210 -0.5886245 -0.4021186 -0.3613022 0.3853063 0.4341410 0.4778483 0.5307179 0.5453388 0.5986495 0.8387816 0.8670253 0.8772105 0.8847345 0.9065176 0.9085727 0.9773504 1.0959690 1.1667629 1.2971023 1.3376068 1.4618233 1.6070070 1.7167604 1.9682821 1.9723094 2.1568523 2.1742450 2.2898347 2.3523542 2.4144880 2.4885873 2.6213105 2.9069618 2.9151655 3.1026804 3.1806428 3.2425676 3.3182118 3.3497334 3.3832511 3.5490515 3.6118243 3.6390925 3.7170740 3.7356567 3.8335082 3.9365977 4.0416534 4.0491648 4.0776361 4.0920413 4.3905060 4.4107803 4.4774104 4.5181948 4.5303035 4.6358928 4.7458186 4.7603352 4.8063884 4.9319849 4.9943435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 339 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 339 128 allocate hpanel 0.3 MB dimensions 339 128 allocate spanelus 0.3 MB dimensions 339 128 allocate slen 0.3 MB dimensions 339 128 allocate x2 0.3 MB dimensions 339 128 allocate legendre 4.3 MB dimensions 339 13 128 allocate al,bl (row) 0.1 MB dimensions 339 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 339 2 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) 30 allocate YL 0.2 MB dimensions 15 339 2 allocate phsc 0.0 MB dimensions 339 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3895.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1298.607 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 339 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3880754 -0.7767834 -0.6956102 -0.5932987 -0.4398865 -0.3289802 0.3498634 0.4584536 0.4933576 0.5409668 0.5480262 0.5909978 0.8461716 0.8622943 0.8695632 0.8921871 0.9058817 0.9109613 0.9791148 1.0763330 1.1844046 1.2851837 1.3482590 1.4568955 1.6094282 1.7756643 1.8893443 1.9315092 2.0903814 2.1687110 2.2927970 2.4466561 2.4471296 2.5309070 2.6024008 2.8654302 2.9987098 3.1705489 3.1862297 3.1973819 3.2816109 3.2897307 3.3917718 3.4966197 3.5273407 3.5851828 3.7279888 3.7641573 3.8993433 3.9801550 3.9965245 4.0260187 4.2077440 4.2111284 4.3178267 4.3496373 4.3965104 4.4755240 4.5124937 4.7393012 4.7557880 4.7676992 4.8919970 4.9259481 4.9880030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 342 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 342 128 allocate hpanel 0.3 MB dimensions 342 128 allocate spanelus 0.3 MB dimensions 342 128 allocate slen 0.3 MB dimensions 342 128 allocate x2 0.3 MB dimensions 342 128 allocate legendre 4.3 MB dimensions 342 13 128 allocate al,bl (row) 0.1 MB dimensions 342 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 342 2 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) 30 allocate YL 0.2 MB dimensions 15 342 2 allocate phsc 0.0 MB dimensions 342 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 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4000.169 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1333.390 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 342 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.3877992 -0.7634038 -0.7244486 -0.5949089 -0.4058232 -0.3475128 0.3599885 0.4480312 0.5120508 0.5354507 0.5497538 0.5839847 0.8415537 0.8661947 0.8698634 0.8915485 0.9008055 0.9082234 0.9837880 1.0900296 1.1799310 1.2838406 1.3259029 1.4549107 1.6752225 1.7608602 1.8811015 1.9194333 2.1210477 2.2085884 2.2443108 2.3943976 2.4702097 2.4752057 2.5368193 2.8606448 2.9618419 3.1815870 3.2400754 3.2801652 3.3022979 3.3482084 3.4151473 3.5135677 3.5481363 3.5573341 3.6474934 3.7283710 3.9176552 3.9480688 3.9770541 4.0538995 4.1414691 4.2430534 4.3413370 4.4076156 4.4514976 4.5153884 4.5546799 4.6446998 4.6924647 4.7470493 4.8356762 4.9129591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 343 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 343 128 allocate hpanel 0.3 MB dimensions 343 128 allocate spanelus 0.3 MB dimensions 343 128 allocate slen 0.3 MB dimensions 343 128 allocate x2 0.3 MB dimensions 343 128 allocate legendre 4.4 MB dimensions 343 13 128 allocate al,bl (row) 0.1 MB dimensions 343 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 343 2 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) 30 allocate YL 0.2 MB dimensions 15 343 2 allocate phsc 0.0 MB dimensions 343 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 4035.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1345.120 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 343 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.3879361 -0.7481191 -0.7403458 -0.5924272 -0.3782511 -0.3766522 0.3741282 0.4379937 0.5006550 0.5304282 0.5445288 0.5945338 0.8402792 0.8695269 0.8709642 0.8928528 0.8972715 0.9075316 0.9810424 1.0953803 1.1725488 1.3056850 1.3121246 1.4580288 1.6517331 1.7557095 1.8673044 1.9742918 2.1571391 2.1742122 2.2747733 2.3841066 2.4161065 2.4806484 2.5664119 2.8779700 2.9371349 3.1387240 3.2496028 3.2766454 3.3451890 3.3589641 3.3778651 3.4751340 3.5868642 3.6452929 3.6706460 3.6848172 3.9182715 3.9384007 3.9975262 4.0141961 4.0935118 4.2352097 4.3595822 4.3895419 4.4207325 4.5002915 4.5678045 4.6548997 4.6980907 4.7975129 4.8672660 4.9105352 4.9597314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 338 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 338 128 allocate hpanel 0.3 MB dimensions 338 128 allocate spanelus 0.3 MB dimensions 338 128 allocate slen 0.3 MB dimensions 338 128 allocate x2 0.3 MB dimensions 338 128 allocate legendre 4.3 MB dimensions 338 13 128 allocate al,bl (row) 0.1 MB dimensions 338 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 338 2 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) 30 allocate YL 0.2 MB dimensions 15 338 2 allocate phsc 0.0 MB dimensions 338 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3861.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1287.149 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 338 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.3876630 -0.7800119 -0.7009250 -0.5972764 -0.4380947 -0.3196032 0.3369733 0.4693233 0.5272561 0.5449137 0.5525580 0.5684128 0.8454987 0.8599709 0.8665247 0.8908018 0.9056015 0.9120506 0.9875758 1.0711986 1.1965488 1.2596562 1.3487533 1.4507369 1.7128717 1.7962363 1.7974770 1.8991745 2.0800827 2.1611251 2.2963712 2.4427432 2.4570576 2.5276718 2.5393079 2.8331251 3.0385912 3.2010714 3.2120693 3.2602183 3.2612992 3.2826493 3.3922319 3.4875546 3.4978269 3.5817286 3.6520421 3.8046710 3.8682106 3.9884912 4.0234402 4.1103833 4.1836230 4.2352709 4.2877372 4.4431797 4.4707218 4.4727775 4.6267333 4.6449522 4.6648595 4.6868260 4.8580317 4.9672221 4.9941109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 338 allocate HS 0.9 MB allocate Z 0.4 MB allocate spanel 0.3 MB dimensions 338 128 allocate hpanel 0.3 MB dimensions 338 128 allocate spanelus 0.3 MB dimensions 338 128 allocate slen 0.3 MB dimensions 338 128 allocate x2 0.3 MB dimensions 338 128 allocate legendre 4.3 MB dimensions 338 13 128 allocate al,bl (row) 0.1 MB dimensions 338 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 338 2 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) 30 allocate YL 0.2 MB dimensions 15 338 2 allocate phsc 0.0 MB dimensions 338 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 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 3861.447 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 1716.199 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 0.00000 72 MATRIX SIZE 338 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.3876616 -0.7464137 -0.7464137 -0.5976766 -0.3731686 -0.3731686 0.3623559 0.4406015 0.5345127 0.5345127 0.5514907 0.5697862 0.8408627 0.8684261 0.8684261 0.8980179 0.8980179 0.9024056 0.9862264 1.0991614 1.1761539 1.2972984 1.2972984 1.4538790 1.7169659 1.7813719 1.8711149 1.8711149 2.1660857 2.1660857 2.2557962 2.4443398 2.4536611 2.4545209 2.4545209 2.8988565 2.9073732 3.2471228 3.2471228 3.3047140 3.3619358 3.3619358 3.4915973 3.4915973 3.5068707 3.5481709 3.5637679 3.6714185 3.9555223 3.9584756 3.9584756 3.9895583 4.2029628 4.2972800 4.2972800 4.4600099 4.4628918 4.5513676 4.5513676 4.6302964 4.6602466 4.7248561 4.7248561 4.9895763 4.9991197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 0.4 (INIT = 0.3 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.4 + K-POINTS = 0.1) Maximum WALL clock time: 7.70792698860168 Maximum CPU time: 7.45000000000000