PuO2 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 9.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.09803 0.09803 0.09803 0.09803 -0.09803 0.09803 0.09803 0.09803 -0.09803 0.00000 5.10037 5.10037 5.10037 0.00000 5.10037 5.10037 5.10037 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.7700 E(BOTTOM)= -3.215 E(TOP)= -2.325 LOCAL ORBITAL :E1_0001: E( 1)= -0.5970 E(BOTTOM)= -1.542 E(TOP)= 0.348 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6725 E(BOTTOM)= 0.345 E(TOP)= 1.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.579522E+00 0.531185E+00 0.441381E-01 -0.277387E+00 0.499190E-01 6 6 6 1 0.241174E+00 -0.386508E+00 -0.236337E+00 -0.385063E+00 0.744904E-01 4 4 4 2 -0.534690E+00 0.123775E-02 0.113300E+00 0.344269E+00 0.159785E-01 3 3 3 3 -0.166900E+00 0.189126E+00 0.487192E+00 0.551935E+00 0.392858E+00 1 1 1 4 0.830911E+00 0.111504E+01 -0.530513E-01 -0.292877E+00 0.328449E-02 0 0 0 5 0.952334E+00 0.178753E+01 -0.347317E-01 -0.258606E+00 0.104836E-02 0 0 0 6 0.104538E+01 0.246957E+01 -0.264991E-01 -0.238793E+00 0.516658E-03 0 0 0 7 0.112609E+01 0.318428E+01 -0.214099E-01 -0.224099E+00 0.296554E-03 0 0 0 8 0.119914E+01 0.393606E+01 -0.178864E-01 -0.212297E+00 0.185782E-03 0 0 0 9 0.126673E+01 0.472562E+01 -0.152876E-01 -0.202416E+00 0.123502E-03 0 0 0 10 0.133011E+01 0.555252E+01 -0.132894E-01 -0.193925E+00 0.857843E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.165326E+00 0.256756E+00 0.418428E+00 -0.197352E+00 0 5 0 1 0.124466E-01 -0.680471E+00 0.964042E+00 0.724862E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.32266 -4.23638 0.00000 LO COEFFICIENT: l,A,B,C 0 0.24829 0.00000 0.87035 LO COEFFICIENT: l,A,B,C 1 0.96333 0.98305 0.00000 LO COEFFICIENT: l,A,B,C 1 0.05431 0.00000 -1.05225 LO COEFFICIENT: l,A,B,C 2 0.85880 4.05289 0.00000 LO COEFFICIENT: l,A,B,C 3 0.97772 0.33494 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)= -0.5750 E(BOTTOM)= -1.108 E(TOP)= -0.042 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 -0.234466E+00 0.284760E+00 0.411665E+00 0.505070E+00 0.205120E+00 1 1 1 1 0.364586E+00 -0.169134E+00 -0.357378E+00 -0.480588E+00 0.173861E+00 0 0 0 2 0.840670E+00 0.684453E+00 -0.736133E-01 -0.340245E+00 0.493038E-02 0 0 0 3 0.988247E+00 0.134604E+01 -0.473345E-01 -0.302918E+00 0.160328E-02 0 0 0 4 0.110530E+01 0.207081E+01 -0.348817E-01 -0.278539E+00 0.734847E-03 0 0 0 5 0.120793E+01 0.286692E+01 -0.273327E-01 -0.259941E+00 0.393272E-03 0 0 0 6 0.130120E+01 0.373199E+01 -0.222435E-01 -0.244875E+00 0.231555E-03 0 0 0 7 0.138758E+01 0.466229E+01 -0.185897E-01 -0.232259E+00 0.145812E-03 0 0 0 8 0.146854E+01 0.565418E+01 -0.158507E-01 -0.221457E+00 0.966022E-04 0 0 0 9 0.154504E+01 0.670441E+01 -0.137303E-01 -0.212055E+00 0.666213E-04 0 0 0 10 0.161777E+01 0.781009E+01 -0.120469E-01 -0.203768E+00 0.474726E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.153313E+00 0.609305E+00 0.904584E+00 0.192875E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96830 0.55150 0.00000 LO COEFFICIENT: l,A,B,C 0 0.40470 0.00000 0.61892 LO COEFFICIENT: l,A,B,C 1 0.92021 0.93877 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 = 0.2 R-MT= 2.3300000 2.0600000 FRACTIONAL VOLUME WITHIN MT= 0.1996736 0.1379922 ONE/UNIT CELL VOLUME= 0.376846243E-02 LATTICE CONSTANTS ARE: 10.20075 10.20075 10.20075 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.11719 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.06683 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.06683 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.06683 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.06683 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.06683 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.06683 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.06683 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.06683 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.03729 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.03729 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.03729 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.03729 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.03729 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.03729 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.00845 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.00845 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.00845 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.00845 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.00845 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.00845 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.00845 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.00845 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.00845 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.00845 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.00845 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.00845 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.01091 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.01091 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.01091 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.01091 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.01091 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.01091 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.01091 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.01091 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.01091 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.01091 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.01091 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.01091 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.01091 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.01091 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.01091 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.01091 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.01091 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.01091 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.01091 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.01091 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.01091 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.01091 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.01091 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.01091 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.01597 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.01597 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.01597 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.01597 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.01597 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.01597 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.01597 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.01597 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00076 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00076 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00076 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00076 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00076 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00076 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= 0.00325 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= 0.00325 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= 0.00325 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= 0.00325 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= 0.00325 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= 0.00325 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= 0.00325 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= 0.00325 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= 0.00325 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= 0.00325 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= 0.00325 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= 0.00325 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= 0.00325 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= 0.00325 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= 0.00325 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= 0.00325 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= 0.00325 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= 0.00325 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= 0.00325 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= 0.00325 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= 0.00325 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= 0.00325 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= 0.00325 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= 0.00325 K= 0 -2 -4 IND=24 Matrix size 369 allocate HS 1.0 MB allocate Z 4.2 MB allocate spanel 0.4 MB dimensions 369 128 allocate hpanel 0.4 MB dimensions 369 128 allocate spanelus 0.4 MB dimensions 369 128 allocate slen 0.4 MB dimensions 369 128 allocate x2 0.4 MB dimensions 369 128 allocate legendre 4.7 MB dimensions 369 13 128 allocate al,bl (row) 0.1 MB dimensions 369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 369 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 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 5024.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3349.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 224.666 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 369 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.7168049 -0.6710447 -0.6710447 -0.6710447 -0.5990788 -0.4806157 0.3483597 0.3483597 0.3483597 0.5458457 0.5458457 0.5458457 0.7166681 0.7166681 0.7166681 0.7533474 0.8304861 0.8304861 0.8304861 1.0709426 1.0751093 1.0751093 1.6084958 1.6084958 1.6084958 1.8141529 1.8141529 1.8141529 2.2164875 2.5684633 2.5684633 2.6475525 2.6475525 2.6475525 3.0617863 3.0617863 3.0617863 3.1841812 3.1841812 3.1841812 3.3310938 3.6462094 3.6462094 3.7806202 3.7806202 3.7806202 3.8264303 3.8264303 3.8340951 3.8340951 3.8340951 3.8913156 4.1455583 4.1455583 4.1455583 4.1661861 4.2368937 4.2368937 4.2368937 4.3638747 4.3638747 4.3638747 4.4564317 4.4564317 4.4564317 4.7782443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 392 128 allocate hpanel 0.4 MB dimensions 392 128 allocate spanelus 0.4 MB dimensions 392 128 allocate slen 0.4 MB dimensions 392 128 allocate x2 0.4 MB dimensions 392 128 allocate legendre 5.0 MB dimensions 392 13 128 allocate al,bl (row) 0.1 MB dimensions 392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 392 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 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 6023.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2677.168 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.10000 0.10000 -0.10000 2 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7164208 -0.7098789 -0.6723340 -0.6723340 -0.5579248 -0.4840783 0.3547507 0.3547507 0.3651316 0.5398635 0.5452416 0.5452416 0.7160259 0.7160259 0.7167473 0.7557547 0.8149540 0.8209504 0.8209504 1.0885602 1.0885602 1.1016721 1.5770369 1.5972653 1.5972653 1.7716126 1.8348238 1.8348238 2.2840976 2.5303071 2.5303071 2.6261283 2.6261283 2.6697993 2.9640532 3.0366353 3.0366353 3.1912370 3.2663227 3.2663227 3.3610603 3.6050954 3.6050954 3.6668555 3.6668555 3.7698621 3.7834059 3.7918759 3.7918759 3.9057914 3.9057914 3.9274627 3.9897707 4.1320439 4.1320439 4.1852594 4.3095100 4.3095100 4.3330082 4.4361499 4.4674313 4.4674313 4.5592648 4.5592648 4.5895293 4.8308231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 392 128 allocate hpanel 0.4 MB dimensions 392 128 allocate spanelus 0.4 MB dimensions 392 128 allocate slen 0.4 MB dimensions 392 128 allocate x2 0.4 MB dimensions 392 128 allocate legendre 5.0 MB dimensions 392 13 128 allocate al,bl (row) 0.1 MB dimensions 392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 392 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 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 6023.629 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2677.168 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.20000 0.20000 -0.20000 3 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7154134 -0.7621940 -0.6756666 -0.6756666 -0.5246145 -0.4664143 0.3715122 0.3715122 0.4074133 0.5274271 0.5433890 0.5433890 0.7136639 0.7136639 0.7170198 0.7620077 0.7827693 0.8046382 0.8046382 1.1150783 1.1150783 1.1684478 1.5153960 1.5699630 1.5699630 1.6907396 1.8942171 1.8942171 2.4056444 2.4339016 2.4339016 2.6142761 2.6142761 2.6866157 2.8373047 2.9463682 2.9463682 3.2125049 3.3635436 3.3635436 3.4382224 3.5597785 3.5597785 3.5899435 3.5899435 3.6192435 3.6798690 3.7441249 3.7441249 3.7957077 3.9520573 3.9520573 4.1696673 4.1895426 4.1895426 4.2372214 4.4177162 4.5055992 4.5055992 4.5885147 4.5885147 4.6061097 4.8255505 4.8370915 4.8370915 4.8971764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 395 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 395 128 allocate hpanel 0.4 MB dimensions 395 128 allocate spanelus 0.4 MB dimensions 395 128 allocate slen 0.4 MB dimensions 395 128 allocate x2 0.4 MB dimensions 395 128 allocate legendre 5.0 MB dimensions 395 13 128 allocate al,bl (row) 0.1 MB dimensions 395 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 395 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 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 6162.987 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2739.106 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.30000 0.30000 -0.30000 4 MATRIX SIZE 395 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7141642 -0.8038595 -0.6797077 -0.6797077 -0.5360185 -0.4118742 0.3921673 0.3921673 0.4549775 0.5193514 0.5402210 0.5402210 0.7089736 0.7089736 0.7173624 0.7373084 0.7820770 0.7975871 0.7975871 1.1336134 1.1336134 1.2277554 1.4759961 1.5394912 1.5394912 1.6168423 1.9868205 1.9868205 2.3484938 2.3484938 2.4832071 2.5426038 2.6031460 2.6031460 2.8017998 2.8017998 2.9432807 3.2478234 3.3025378 3.3025378 3.4245840 3.4926549 3.4926549 3.5696539 3.5710543 3.6584995 3.6584995 3.7380383 3.8089388 3.8089388 4.0300548 4.0300548 4.1741112 4.3238959 4.3238959 4.4667139 4.5075470 4.6873094 4.6873094 4.7389665 4.7389665 4.7521906 4.8233871 4.9994657 4.9994657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 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 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 6304.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2801.991 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.40000 -0.40000 5 MATRIX SIZE 398 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7131505 -0.8302489 -0.6829176 -0.6829176 -0.5491588 -0.3687069 0.4086967 0.4086967 0.4888746 0.5190093 0.5367962 0.5367962 0.7012690 0.7045386 0.7045386 0.7176385 0.7990998 0.8006692 0.8006692 1.1374189 1.1374189 1.2699311 1.4190226 1.5177968 1.5177968 1.6186383 2.0935695 2.0935695 2.3104295 2.3104295 2.3397063 2.5364435 2.5364435 2.6127108 2.6914644 2.6914644 2.9844746 3.2573990 3.2573990 3.2950225 3.4434877 3.4468415 3.4468415 3.4761770 3.6008475 3.6008475 3.6542572 3.6880924 4.0138830 4.0138830 4.1638167 4.1638167 4.1974782 4.4355100 4.4355100 4.5045813 4.5468223 4.5946938 4.7648531 4.7648531 4.8462719 4.8462719 4.9155347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 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 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 2101.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 2801.991 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 6 MATRIX SIZE 398 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.7127629 -0.8392687 -0.6841302 -0.6841302 -0.5541931 -0.3526870 0.4149393 0.4149393 0.5053254 0.5155988 0.5352670 0.5352670 0.6858158 0.7028255 0.7028255 0.7177564 0.8038418 0.8038418 0.8073465 1.1359886 1.1359886 1.3144212 1.3536110 1.5103761 1.5103761 1.6457152 2.1459070 2.1459070 2.2702759 2.3379039 2.3379039 2.4370938 2.4370938 2.6611568 2.6725078 2.6725078 2.9487083 3.2426556 3.2426556 3.3308264 3.4240944 3.4325251 3.4325251 3.5675773 3.5785126 3.5785126 3.6207414 3.6877617 4.0733192 4.0733192 4.2240216 4.3164886 4.3164886 4.3929749 4.4169269 4.4169269 4.4863777 4.6249845 4.8159299 4.8159299 4.8611057 4.8611057 4.9618830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 385 128 allocate hpanel 0.4 MB dimensions 385 128 allocate spanelus 0.4 MB dimensions 385 128 allocate slen 0.4 MB dimensions 385 128 allocate x2 0.4 MB dimensions 385 128 allocate legendre 4.9 MB dimensions 385 13 128 allocate al,bl (row) 0.1 MB dimensions 385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 385 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 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 5706.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2536.294 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.20000 0.00000 0.00000 7 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7162929 -0.7168755 -0.6743213 -0.6743213 -0.5455727 -0.4867117 0.3588766 0.3588766 0.3673975 0.5219088 0.5526873 0.5526873 0.7129314 0.7179900 0.7179900 0.7566555 0.7998882 0.8245670 0.8245670 1.0888762 1.0901036 1.1147855 1.5837153 1.5849997 1.5849997 1.7793341 1.8308814 1.8308814 2.3068542 2.4836142 2.5771108 2.6251478 2.6251478 2.6308031 2.9662928 3.0197172 3.0197172 3.2504788 3.2504788 3.2789412 3.3659751 3.5740820 3.6374397 3.6381034 3.6780223 3.6780223 3.6936083 3.8287292 3.8287292 3.9015208 3.9699234 3.9847438 3.9969823 4.0665008 4.0665008 4.2920355 4.2920355 4.3203113 4.3221009 4.4163688 4.5101313 4.5101313 4.6013771 4.6013771 4.6355838 4.8437662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 394 128 allocate hpanel 0.4 MB dimensions 394 128 allocate spanelus 0.4 MB dimensions 394 128 allocate slen 0.4 MB dimensions 394 128 allocate x2 0.4 MB dimensions 394 128 allocate legendre 5.0 MB dimensions 394 13 128 allocate al,bl (row) 0.1 MB dimensions 394 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 394 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 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 6116.298 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2038.766 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.30000 0.10000 -0.10000 8 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7154932 -0.7559987 -0.6794943 -0.6781978 -0.5067008 -0.4839723 0.3727937 0.3740421 0.4005896 0.4981902 0.5568461 0.5575623 0.7091146 0.7181899 0.7189659 0.7627779 0.7774271 0.8068898 0.8134837 1.1102661 1.1111380 1.1654973 1.5284876 1.5589406 1.5679510 1.7328842 1.8626787 1.8753474 2.3925954 2.3963310 2.5315580 2.5811775 2.6132825 2.6825619 2.8258768 2.9517502 3.0006570 3.2637040 3.3008620 3.4085874 3.4178595 3.4948676 3.5455786 3.5497661 3.6083752 3.6499243 3.6840994 3.7277744 3.8282563 3.8821065 3.9213075 3.9419602 4.1383317 4.1466499 4.1539741 4.2992685 4.3742557 4.4041744 4.4786990 4.5296235 4.6383396 4.6555842 4.7379673 4.8013051 4.8724234 4.9075654 4.9251732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 399 128 allocate hpanel 0.4 MB dimensions 399 128 allocate spanelus 0.4 MB dimensions 399 128 allocate slen 0.4 MB dimensions 399 128 allocate x2 0.4 MB dimensions 399 128 allocate legendre 5.1 MB dimensions 399 13 128 allocate al,bl (row) 0.1 MB dimensions 399 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 399 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 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 6352.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2823.164 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.20000 -0.20000 9 MATRIX SIZE 399 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7143246 -0.7945588 -0.6894784 -0.6824238 -0.5126691 -0.4321118 0.3931256 0.3944137 0.4463893 0.4802793 0.5572359 0.5596875 0.7048827 0.7146773 0.7190810 0.7520795 0.7758109 0.7855889 0.8034427 1.1270108 1.1324831 1.2289786 1.4755730 1.5306843 1.5439838 1.6665997 1.9275768 1.9670761 2.3167965 2.3613686 2.5041758 2.5565419 2.6175898 2.6277905 2.8103567 2.8284866 2.9889888 3.2087562 3.2507194 3.3683191 3.4314444 3.4642973 3.4798373 3.5633623 3.5954317 3.6760108 3.7147554 3.7727185 3.7974138 3.8181888 3.9621126 3.9693655 4.2009665 4.2994833 4.3052155 4.3882379 4.4675946 4.5479055 4.6098294 4.6880239 4.7000027 4.8522689 4.8827155 4.9101572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 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 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 6496.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2887.325 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.30000 -0.30000 10 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7132322 -0.8219897 -0.7006193 -0.6854018 -0.5214307 -0.3854509 0.4114487 0.4129754 0.4676696 0.4910937 0.5500482 0.5643547 0.7019156 0.7059475 0.7187562 0.7191886 0.7805789 0.7976646 0.8007183 1.1294942 1.1424868 1.2757942 1.4331266 1.5106581 1.5299245 1.6306112 2.0208740 2.0884783 2.2777763 2.2847710 2.3670877 2.4888910 2.6290657 2.6375858 2.6662037 2.8029570 3.0381491 3.1699730 3.2050610 3.2940961 3.3858590 3.4145490 3.4410755 3.5909672 3.6224992 3.6520508 3.7138966 3.7711340 3.9141961 4.0139007 4.0523662 4.0664332 4.2336553 4.3687833 4.3968084 4.4841126 4.5395280 4.6471009 4.6642430 4.7277773 4.8411052 4.8651627 4.9517933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 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 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 6643.012 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2214.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.60000 0.40000 -0.40000 11 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7126353 -0.8347184 -0.7082999 -0.6860608 -0.5252944 -0.3613935 0.4202123 0.4237175 0.4727014 0.5079981 0.5385101 0.5700857 0.6890762 0.7020246 0.7065039 0.7185914 0.7895314 0.7979253 0.8104615 1.1258107 1.1457542 1.3102013 1.3854310 1.5038274 1.5100405 1.6535758 2.1164984 2.1526674 2.2536267 2.3003381 2.3119159 2.3597035 2.4811315 2.6623124 2.6773955 2.8088944 2.9945463 3.1639095 3.1646449 3.2439030 3.3810563 3.4684003 3.5437032 3.5645390 3.5726692 3.6713252 3.6780031 3.7623347 3.9978251 4.0693177 4.1446643 4.2360652 4.2566210 4.3506432 4.4396606 4.5134293 4.5169806 4.6874291 4.7095362 4.7100240 4.9102875 4.9177296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 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 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 6593.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2930.634 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.50000 -0.50000 12 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127646 -0.8315350 -0.7095826 -0.6841757 -0.5230877 -0.3672614 0.4178642 0.4220150 0.4777098 0.5040107 0.5287757 0.5750508 0.6930150 0.7050884 0.7058337 0.7187963 0.7896852 0.7953965 0.8076751 1.1210756 1.1501971 1.3004791 1.4011782 1.5100591 1.5111267 1.6447501 2.0722713 2.1580579 2.2435746 2.3234657 2.3247273 2.4119826 2.4547936 2.6793562 2.7045942 2.7727975 3.0179245 3.1545539 3.1839713 3.2253715 3.4239451 3.4893283 3.4899970 3.5401797 3.5475997 3.6998375 3.7137580 3.7616222 3.9671797 4.0260639 4.1016017 4.2514438 4.2901351 4.3610146 4.4380063 4.5000555 4.5123990 4.6055441 4.6793105 4.7468067 4.9303747 4.9430682 4.9904870 4.9967042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 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 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 6496.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2887.325 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.60000 -0.60000 13 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7135699 -0.8129082 -0.7039353 -0.6804176 -0.5152760 -0.4014749 0.4055727 0.4065589 0.4718326 0.4913589 0.5260094 0.5755272 0.7024432 0.7097613 0.7196498 0.7290588 0.7820742 0.7889284 0.7993685 1.1195602 1.1497132 1.2628848 1.4474548 1.5266067 1.5325513 1.6313994 1.9613857 2.0776574 2.2606302 2.3372650 2.4466265 2.4968576 2.5569478 2.6893346 2.7203458 2.7944320 3.0255424 3.1743114 3.2451609 3.2454340 3.4220674 3.4539295 3.4857335 3.5315578 3.6067780 3.6794080 3.7626729 3.7781389 3.8354607 3.8962367 3.9667614 4.1284769 4.2281749 4.3432610 4.3867106 4.4827662 4.5568233 4.5710425 4.6882344 4.7220139 4.7842859 4.8194942 4.8746541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 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 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 6304.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2801.991 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.70000 -0.70000 14 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7147408 -0.7811341 -0.6930961 -0.6761630 -0.5045740 -0.4540826 0.3837560 0.3871124 0.4316774 0.5028529 0.5298961 0.5702890 0.7078888 0.7131196 0.7204896 0.7627823 0.7741673 0.7856304 0.8051686 1.1150690 1.1354302 1.2074843 1.4894035 1.5361095 1.5625132 1.6860967 1.8753135 1.9643533 2.3150462 2.4302012 2.5118877 2.5343035 2.6215931 2.6887511 2.7512742 2.9244843 2.9478324 3.2243119 3.2854661 3.3523729 3.4517380 3.4619756 3.5543651 3.5978840 3.5996758 3.6605024 3.6763065 3.7345524 3.7743968 3.8374259 3.8520982 4.0398914 4.1591631 4.2388113 4.2953548 4.3632457 4.4154279 4.4973205 4.6108636 4.6353475 4.7140826 4.8314571 4.8367933 4.8693089 4.9460035 4.9585166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 393 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 393 128 allocate hpanel 0.4 MB dimensions 393 128 allocate spanelus 0.4 MB dimensions 393 128 allocate slen 0.4 MB dimensions 393 128 allocate x2 0.4 MB dimensions 393 128 allocate legendre 5.0 MB dimensions 393 13 128 allocate al,bl (row) 0.1 MB dimensions 393 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 393 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 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 6069.846 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2697.709 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.80000 -0.80000 15 MATRIX SIZE 393 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7158289 -0.7417491 -0.6805545 -0.6730484 -0.5184872 -0.4878368 0.3639331 0.3678330 0.3885531 0.5229140 0.5371329 0.5596131 0.7128527 0.7149912 0.7191802 0.7600315 0.7939824 0.8026001 0.8189517 1.0993479 1.1100792 1.1431523 1.5453552 1.5621636 1.5883472 1.7426368 1.8361639 1.8795909 2.3501306 2.4588810 2.5395496 2.5473372 2.6609717 2.6788985 2.8443272 2.9865578 3.0140820 3.2541287 3.2693488 3.3860466 3.4003193 3.5121160 3.5435830 3.6045262 3.6208591 3.7229737 3.7476726 3.7846206 3.8001757 3.8105558 3.8356123 3.9755611 4.0844063 4.1931093 4.2009780 4.2360479 4.2435239 4.4101623 4.4631649 4.4966869 4.5764920 4.5863012 4.6860209 4.7124506 4.7884245 4.8882397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 385 128 allocate hpanel 0.4 MB dimensions 385 128 allocate spanelus 0.4 MB dimensions 385 128 allocate slen 0.4 MB dimensions 385 128 allocate x2 0.4 MB dimensions 385 128 allocate legendre 4.9 MB dimensions 385 13 128 allocate al,bl (row) 0.1 MB dimensions 385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 385 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 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 5706.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 3804.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 248.277 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.00000 0.00000 16 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7149503 -0.7747523 -0.6827201 -0.6827201 -0.5018651 -0.4664659 0.3888590 0.3888590 0.4176098 0.4591787 0.5695630 0.5695630 0.7040032 0.7213226 0.7213226 0.7585021 0.7687378 0.8073949 0.8073949 1.1071616 1.1260939 1.2028557 1.5129614 1.5360510 1.5360510 1.7641983 1.8648678 1.8648678 2.3209649 2.4280461 2.5770007 2.5879907 2.5879907 2.6020928 2.8851031 2.9206178 2.9206178 3.3433366 3.3433366 3.3959081 3.4081790 3.4233906 3.5051050 3.5051050 3.5470344 3.5874378 3.6938090 3.8088988 3.8709110 3.9293645 3.9293645 4.0087940 4.0087940 4.1669049 4.1935266 4.4066182 4.4066182 4.4292302 4.5501095 4.5952769 4.6524818 4.6524818 4.7341902 4.9534116 4.9706479 4.9706479 4.9839644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 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 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 6304.479 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2801.991 Mflops Seclr4(Backtransform (CPU)) : 0.010 253.446 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.10000 -0.10000 17 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7139901 -0.8008942 -0.6947071 -0.6874428 -0.5036450 -0.4271608 0.4080014 0.4102301 0.4294679 0.4552434 0.5745631 0.5776634 0.6995020 0.7197927 0.7218694 0.7477635 0.7784587 0.7877028 0.7963632 1.1067829 1.1496270 1.2636483 1.4555332 1.5113718 1.5199850 1.7475168 1.8984723 1.9205619 2.2449063 2.3541954 2.4806398 2.5844890 2.6189426 2.6766601 2.8283340 2.8441103 2.9854555 3.1620885 3.2385401 3.3649298 3.3937452 3.4687788 3.5152705 3.5751178 3.5821955 3.5856840 3.6940497 3.8116473 3.8269250 3.9716399 3.9999915 4.0461145 4.0830424 4.2394237 4.2658778 4.3269735 4.5042583 4.5140294 4.5951619 4.7125921 4.7664232 4.7803325 4.9249499 4.9460766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 414 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 414 128 allocate hpanel 0.4 MB dimensions 414 128 allocate spanelus 0.4 MB dimensions 414 128 allocate slen 0.4 MB dimensions 414 128 allocate x2 0.4 MB dimensions 414 128 allocate legendre 5.3 MB dimensions 414 13 128 allocate al,bl (row) 0.1 MB dimensions 414 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 414 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 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 2365.265 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 7095.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 3153.686 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.60000 0.20000 -0.20000 18 MATRIX SIZE 414 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7129779 -0.8197998 -0.7180453 -0.6905917 -0.4947103 -0.3941021 0.4044208 0.4315444 0.4380020 0.4929888 0.5671795 0.5861170 0.6975030 0.7105127 0.7206842 0.7417923 0.7544780 0.7896534 0.8027596 1.1060119 1.1650761 1.3116296 1.4075839 1.4937748 1.5281335 1.7049194 1.9649112 2.0245593 2.2031009 2.2493016 2.3557282 2.5478603 2.6020338 2.6781061 2.7252558 2.9311903 3.0181648 3.1164912 3.1229993 3.2980902 3.3245145 3.4506348 3.5103597 3.5541543 3.6357816 3.6548460 3.7276818 3.8590376 3.9715309 4.0299272 4.0437676 4.0785559 4.1554837 4.2152643 4.3605732 4.4073984 4.5133064 4.6154745 4.6680955 4.7665723 4.8075998 4.9790861 4.9917235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 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 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 6692.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2974.374 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.30000 -0.30000 19 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7123012 -0.8270092 -0.7411724 -0.6910417 -0.4832127 -0.3758870 0.4052528 0.4472073 0.4498636 0.5155086 0.5478128 0.5967615 0.6962702 0.6997026 0.7191810 0.7198764 0.7599803 0.7836998 0.8203001 1.1054672 1.1714038 1.3180968 1.3924229 1.4873841 1.5432321 1.6881937 2.0577545 2.0963843 2.1960407 2.2112171 2.2587849 2.4101029 2.5636471 2.6480896 2.6958155 2.9537593 3.0300514 3.0358239 3.1795640 3.2212309 3.3098941 3.4693708 3.5405210 3.5924313 3.6728399 3.6768444 3.7596159 3.9032906 3.9278022 4.0285187 4.0954187 4.1867702 4.2373018 4.2380327 4.4059267 4.5349185 4.5400925 4.6104629 4.6352319 4.8307198 4.8696686 4.9223416 4.9907108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 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 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 6400.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2844.444 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 -0.40000 20 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7122207 -0.8231308 -0.7537597 -0.6886427 -0.4730097 -0.3798775 0.4185459 0.4474902 0.4513803 0.5174390 0.5256130 0.6058375 0.6914917 0.7044745 0.7136818 0.7207196 0.7677580 0.7739933 0.8226452 1.1010619 1.1745356 1.3180031 1.3946141 1.4933069 1.5451602 1.6864625 2.0122485 2.1522586 2.1955563 2.2748678 2.2895099 2.3881938 2.4001298 2.6883613 2.7083548 2.9354341 2.9743374 3.1141700 3.1399205 3.1877650 3.3251896 3.5317448 3.5685546 3.5897732 3.6757620 3.6818934 3.7783517 3.9143699 3.9334911 3.9866300 4.0600787 4.1518227 4.2782362 4.3203897 4.4552284 4.4637895 4.5759118 4.6199436 4.6369342 4.7918668 4.8652577 4.9164056 4.9725484 4.9866153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 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 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 6643.012 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2952.450 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.50000 21 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127675 -0.8126334 -0.7483749 -0.6842496 -0.4659336 -0.4064200 0.4227135 0.4362247 0.4512099 0.5000105 0.5153731 0.6053715 0.6966881 0.7088714 0.7234338 0.7297090 0.7656351 0.7719122 0.8086247 1.0982451 1.1716231 1.3144972 1.4038916 1.5124156 1.5442818 1.6819916 1.9105205 2.1889701 2.1909297 2.2915653 2.3725447 2.3780638 2.4983002 2.6700937 2.7938893 2.8791874 2.9753800 3.1265781 3.1847834 3.1951413 3.3464102 3.4436947 3.5751082 3.6288356 3.6476805 3.6583511 3.7614014 3.8600944 3.9297437 3.9502796 4.0397557 4.1564469 4.2140608 4.3756347 4.3813580 4.5069217 4.5085872 4.5550602 4.6677190 4.6732530 4.7484588 4.9172154 4.9185575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 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 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 6448.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2865.831 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.60000 -0.60000 22 MATRIX SIZE 401 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7137306 -0.7989141 -0.7243987 -0.6794734 -0.4706011 -0.4410608 0.4073181 0.4083252 0.4671828 0.4741207 0.5193234 0.5930839 0.7015649 0.7113685 0.7241992 0.7540996 0.7691136 0.7764986 0.7954085 1.1063635 1.1576635 1.2686845 1.4407371 1.5303334 1.5395576 1.6971337 1.8562075 2.0713303 2.2309429 2.3697129 2.4484287 2.4995742 2.6129295 2.6338786 2.7965326 2.8744605 3.0159847 3.0713220 3.2369938 3.2687950 3.3786674 3.5588985 3.5684377 3.5691836 3.6598421 3.6644159 3.6649642 3.6861709 3.8743194 3.9143226 3.9492017 4.1359694 4.1529170 4.3084503 4.3902938 4.4056074 4.4686467 4.5528978 4.6997890 4.7335593 4.7705173 4.7782525 4.8032368 4.9627103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 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 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 6448.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2865.831 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.00000 0.00000 23 MATRIX SIZE 401 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7132873 -0.8195133 -0.6927700 -0.6927700 -0.5192127 -0.3926460 0.3848363 0.4335416 0.4335416 0.4796209 0.5867146 0.5867146 0.6943525 0.7219377 0.7219377 0.7343026 0.7841367 0.7841367 0.7951960 1.0832975 1.1759211 1.3312752 1.4105182 1.4902613 1.4902613 1.8159873 1.8979735 1.8979735 2.1656384 2.2426174 2.5696783 2.5696783 2.5875911 2.7407039 2.8151103 2.8151103 3.0126051 3.1516240 3.1516240 3.2767431 3.3353782 3.4111242 3.5102863 3.5201727 3.7042572 3.7042572 3.7088534 3.9139176 3.9161889 3.9440020 3.9440020 4.0762732 4.0988733 4.0988733 4.3173991 4.4186043 4.5636918 4.5636918 4.7223372 4.7698362 4.7698362 4.8398394 4.8975409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 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 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2181.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 2181.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.10000 -0.10000 24 MATRIX SIZE 403 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7124839 -0.8333095 -0.7095462 -0.6964055 -0.5127651 -0.3668221 0.3591678 0.4575733 0.4582745 0.5083265 0.5844162 0.5932430 0.6921841 0.7137236 0.7183083 0.7321485 0.7643122 0.7765350 0.8164572 1.0726935 1.1961314 1.3536040 1.3887685 1.4750301 1.5048296 1.8046076 1.9299149 1.9523769 2.1155564 2.1308876 2.4625475 2.5798673 2.6009221 2.7329743 2.7500499 2.9103367 3.0180999 3.0508072 3.1414528 3.2502044 3.3488896 3.3708882 3.4902884 3.5210483 3.6003748 3.8005114 3.8176048 3.8679791 3.9662241 3.9928373 4.0434810 4.0842089 4.1714029 4.1888059 4.3733194 4.4208463 4.6210021 4.6606077 4.6737598 4.7804687 4.8428147 4.9122558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 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 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 2263.910 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.20000 -0.20000 25 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7118873 -0.8341873 -0.7422420 -0.6970558 -0.4854475 -0.3606777 0.3559142 0.4725448 0.4772010 0.5273620 0.5619683 0.6031806 0.6962870 0.7015381 0.7157911 0.7301929 0.7441990 0.7710773 0.8367412 1.0778747 1.2036531 1.3132602 1.3880351 1.4688989 1.5850348 1.7645522 1.9630353 1.9984824 2.1104041 2.1154505 2.3492550 2.4843454 2.6102452 2.6571277 2.7040975 2.9194158 2.9563372 3.1475405 3.2360636 3.2439329 3.2803451 3.4496379 3.4980592 3.5148508 3.5950365 3.7240075 3.7915057 3.8608467 4.0276764 4.0906121 4.1775713 4.1859480 4.2232960 4.2922241 4.3288976 4.3879311 4.5503548 4.6205748 4.6945733 4.8391750 4.8862548 4.9211876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 409 128 allocate hpanel 0.4 MB dimensions 409 128 allocate spanelus 0.4 MB dimensions 409 128 allocate slen 0.4 MB dimensions 409 128 allocate x2 0.4 MB dimensions 409 128 allocate legendre 5.2 MB dimensions 409 13 128 allocate al,bl (row) 0.1 MB dimensions 409 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 409 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 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 6841.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 3040.797 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.30000 -0.30000 26 MATRIX SIZE 409 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7117265 -0.8198035 -0.7750348 -0.6945000 -0.4535115 -0.3770893 0.3748019 0.4659965 0.4891704 0.5267975 0.5314919 0.6161249 0.6942258 0.7031353 0.7177513 0.7251487 0.7404234 0.7632946 0.8420864 1.0847729 1.2015859 1.3100276 1.3744144 1.4728806 1.6364429 1.7380150 1.9058308 2.0973822 2.1485804 2.1684706 2.2815075 2.4051805 2.5121080 2.6661397 2.6956252 2.8760941 2.9376991 3.1789092 3.2236112 3.2400626 3.3426611 3.4851142 3.5678567 3.6096288 3.6400597 3.6580109 3.7651027 3.8956159 3.9609657 4.0852428 4.0880281 4.1436991 4.3056513 4.3516992 4.3747293 4.3986727 4.6033194 4.6415736 4.7388484 4.7414294 4.7640872 4.8603019 4.9696363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 411 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 411 128 allocate hpanel 0.4 MB dimensions 411 128 allocate spanelus 0.4 MB dimensions 411 128 allocate slen 0.4 MB dimensions 411 128 allocate x2 0.4 MB dimensions 411 128 allocate legendre 5.2 MB dimensions 411 13 128 allocate al,bl (row) 0.1 MB dimensions 411 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 411 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 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 2314.218 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6942.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 3085.624 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.40000 -0.40000 27 MATRIX SIZE 411 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7120631 -0.8010626 -0.7887243 -0.6896387 -0.4279294 -0.4122879 0.4074018 0.4483396 0.4740287 0.5089040 0.5211239 0.6192969 0.6943232 0.7072025 0.7230308 0.7321878 0.7436526 0.7582733 0.8288845 1.0875642 1.1907306 1.3311309 1.3721328 1.4888271 1.6001319 1.7285755 1.8756243 2.1718796 2.1990281 2.2223031 2.3061163 2.3751584 2.4292117 2.6619750 2.8078439 2.8221068 2.9327891 3.1667269 3.2233589 3.2504396 3.3150808 3.4387509 3.5261152 3.6214209 3.6639491 3.7539953 3.8763652 3.9014313 3.9234541 3.9628635 4.0764310 4.1068218 4.2869689 4.2908973 4.3405454 4.5096892 4.5902160 4.6116200 4.6761623 4.6828544 4.7633647 4.8664608 4.9429353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 413 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 413 128 allocate hpanel 0.4 MB dimensions 413 128 allocate spanelus 0.4 MB dimensions 413 128 allocate slen 0.4 MB dimensions 413 128 allocate x2 0.4 MB dimensions 413 128 allocate legendre 5.2 MB dimensions 413 13 128 allocate al,bl (row) 0.1 MB dimensions 413 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 413 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 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 7044.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 3130.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.00000 0.00000 28 MATRIX SIZE 413 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7119389 -0.8473369 -0.7006501 -0.7006501 -0.5323055 -0.3382078 0.3270981 0.4830763 0.4830763 0.5275538 0.5927051 0.5927051 0.6873206 0.7096851 0.7096851 0.7227892 0.7709900 0.7709900 0.8373602 1.0456206 1.2213752 1.3072312 1.4616721 1.4616721 1.5034651 1.8696425 1.9214686 1.9214686 1.9997986 2.0538351 2.5776234 2.5776234 2.5883827 2.7361038 2.7361038 2.9502506 2.9850520 2.9850520 3.1241415 3.2433142 3.2821780 3.3846541 3.4643035 3.4647766 3.6823120 3.7290786 3.9121226 3.9121226 3.9654508 3.9654508 4.0568564 4.1633405 4.2698000 4.2698000 4.2950752 4.6654449 4.7004555 4.7004555 4.7346786 4.7462796 4.7462796 4.8943192 4.9202544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 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 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 6400.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2844.444 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.10000 -0.10000 29 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7115514 -0.8500373 -0.7183814 -0.7018118 -0.5185931 -0.3303837 0.3188278 0.4981396 0.5017310 0.5393121 0.5786601 0.5951868 0.6909494 0.7010438 0.7039253 0.7210895 0.7614160 0.7685829 0.8551825 1.0454453 1.2303177 1.2757026 1.4302663 1.4563674 1.6275718 1.8323122 1.8551097 1.9504009 2.0246455 2.0373088 2.4908313 2.5564130 2.5984786 2.6920003 2.7060380 2.9270870 2.9339868 3.1290618 3.1623283 3.2772610 3.3187462 3.3220963 3.4659901 3.4726529 3.5457485 3.6923458 3.9656463 3.9964331 4.0069280 4.0390481 4.0820727 4.2321273 4.2660908 4.3307706 4.3669847 4.5383212 4.5727201 4.6677221 4.7419398 4.8035813 4.8358451 4.9433029 4.9627939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 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 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 6545.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2908.926 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.20000 -0.20000 30 MATRIX SIZE 403 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7114705 -0.8386014 -0.7515322 -0.6994922 -0.4830774 -0.3470556 0.3365397 0.4892313 0.5091224 0.5400151 0.5462272 0.6077010 0.6963042 0.7018850 0.7055102 0.7219598 0.7458860 0.7641568 0.8567735 1.0653924 1.2223881 1.2799302 1.3937184 1.4594269 1.7127881 1.7933501 1.7961142 2.0201488 2.0657921 2.1060548 2.3689135 2.4601945 2.6161629 2.6443109 2.6660478 2.8811657 2.9478443 3.1792573 3.2256338 3.3010910 3.3842861 3.4244543 3.4534001 3.5099810 3.5306027 3.6917449 3.7707456 4.0161203 4.0461470 4.1461403 4.1495520 4.1637291 4.1835489 4.3431204 4.3698458 4.5144963 4.6067255 4.6493308 4.6813657 4.7614354 4.8333725 4.8862174 4.9288192 4.9588682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 4.8 MB allocate spanel 0.4 MB dimensions 418 128 allocate hpanel 0.4 MB dimensions 418 128 allocate spanelus 0.4 MB dimensions 418 128 allocate slen 0.4 MB dimensions 418 128 allocate x2 0.4 MB dimensions 418 128 allocate legendre 5.3 MB dimensions 418 13 128 allocate al,bl (row) 0.1 MB dimensions 418 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 418 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 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 2434.488 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 7303.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 3245.984 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.00000 0.00000 31 MATRIX SIZE 418 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.7114231 -0.8567515 -0.7036048 -0.7036048 -0.5371116 -0.3176473 0.3052715 0.5108533 0.5108533 0.5445177 0.5880112 0.5880112 0.6847509 0.6991681 0.6991681 0.7193895 0.7695425 0.7695425 0.8639220 1.0292191 1.2405676 1.2583187 1.4525150 1.4525150 1.6921947 1.7353909 1.9299864 1.9299864 1.9435698 2.0122115 2.5905831 2.5905831 2.5912053 2.7047368 2.7047368 2.9194614 2.9194614 3.0978246 3.1081644 3.2635742 3.2757312 3.3734739 3.4377195 3.4493853 3.5298227 3.7594974 3.9079056 3.9079056 4.1017166 4.1017166 4.1493105 4.1772824 4.2829701 4.4555044 4.4555044 4.4914144 4.4914144 4.6400265 4.8490365 4.8670185 4.8670185 4.9233963 4.9241290 4.9241290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 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 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 2133.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6400.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2844.444 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.40000 0.20000 0.00000 32 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7146132 -0.7829753 -0.6958940 -0.6797600 -0.4914217 -0.4602188 0.3906508 0.3931375 0.4337499 0.4688605 0.5513096 0.5765372 0.7043417 0.7164676 0.7221410 0.7609384 0.7716156 0.7897350 0.8029849 1.1149668 1.1340560 1.2189448 1.4850337 1.5289353 1.5489248 1.7247957 1.8578687 1.9439378 2.3002311 2.4324259 2.4738787 2.5503935 2.6730315 2.6743869 2.7360829 2.9217713 2.9732255 3.2249461 3.2445491 3.3773546 3.4444940 3.4992644 3.5391778 3.5709732 3.5724157 3.6515634 3.6551344 3.7477777 3.7810509 3.8140289 4.0025923 4.0405790 4.1459778 4.1854803 4.2653013 4.3839313 4.4135456 4.4790650 4.5943674 4.6028561 4.7447189 4.7474575 4.8566043 4.9127188 4.9223887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 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 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 6448.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2865.831 Mflops Seclr4(Backtransform (CPU)) : 0.010 257.282 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.30000 -0.10000 33 MATRIX SIZE 401 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7135226 -0.8071772 -0.7173350 -0.6838320 -0.4880234 -0.4189105 0.4114903 0.4150552 0.4484939 0.4750651 0.5439529 0.5890046 0.7000119 0.7124204 0.7223737 0.7463321 0.7664218 0.7855561 0.7960561 1.1130069 1.1533839 1.2796348 1.4339061 1.5188926 1.5311751 1.6904164 1.9018437 2.0473983 2.2353706 2.3454427 2.3982596 2.5227593 2.5851551 2.6722710 2.7832023 2.8806575 3.0171290 3.1073588 3.1644139 3.2858340 3.4343961 3.4878367 3.4987599 3.5501402 3.6116758 3.7074752 3.7507993 3.7637596 3.7951376 3.9642742 3.9665405 4.1240636 4.2305999 4.2866522 4.3199366 4.4171360 4.4871874 4.5497814 4.6264989 4.7242736 4.7878234 4.9234723 4.9305201 4.9843893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 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 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 2214.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.040 2214.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.60000 0.40000 -0.20000 34 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7126381 -0.8229039 -0.7342735 -0.6876253 -0.4875288 -0.3851004 0.4235082 0.4315134 0.4463165 0.5052146 0.5371140 0.5948454 0.6964947 0.7051292 0.7183689 0.7218761 0.7674631 0.7854777 0.8110825 1.1109859 1.1612860 1.3120039 1.4036594 1.5008229 1.5342262 1.6688000 1.9970317 2.1454281 2.2071337 2.2836007 2.2906995 2.4377363 2.5084324 2.6166875 2.7858170 2.8918354 3.0402543 3.0690838 3.1321413 3.2427373 3.4131999 3.4456743 3.4512961 3.5984679 3.6255150 3.7229905 3.8164992 3.8590904 3.8818325 3.9575562 4.0791912 4.1698096 4.2540146 4.3140553 4.4161681 4.4598636 4.5276795 4.6372176 4.6792743 4.6865901 4.8660389 4.9039430 4.9973487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 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 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 2230.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6692.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2974.374 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.70000 0.50000 -0.30000 35 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7122997 -0.8282832 -0.7406054 -0.6891115 -0.4875853 -0.3722064 0.4299106 0.4310959 0.4522818 0.5151314 0.5348187 0.5962277 0.6898741 0.7028135 0.7107120 0.7199893 0.7739479 0.7818961 0.8198065 1.1122837 1.1621620 1.3163170 1.3958235 1.4944801 1.5265629 1.6783669 2.0998692 2.1135173 2.2121099 2.2200652 2.3561422 2.3644627 2.4231955 2.5993351 2.7691743 2.9454282 3.0121792 3.0721619 3.0773360 3.2267518 3.3874127 3.4526452 3.5649461 3.6071926 3.6519123 3.6714069 3.8385271 3.8478679 3.8895694 4.0312605 4.0560617 4.1739590 4.2972226 4.3368043 4.4144465 4.5330138 4.5460233 4.6375146 4.6525166 4.8077542 4.8732242 4.9282861 4.9554542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 399 128 allocate hpanel 0.4 MB dimensions 399 128 allocate spanelus 0.4 MB dimensions 399 128 allocate slen 0.4 MB dimensions 399 128 allocate x2 0.4 MB dimensions 399 128 allocate legendre 5.1 MB dimensions 399 13 128 allocate al,bl (row) 0.1 MB dimensions 399 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 399 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 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 6352.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2823.164 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.20000 0.00000 36 MATRIX SIZE 399 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7131080 -0.8178225 -0.7132533 -0.6909534 -0.4967728 -0.3985447 0.3952425 0.4343141 0.4351646 0.4866873 0.5694971 0.5933178 0.6957991 0.7155759 0.7223843 0.7417298 0.7701220 0.7780080 0.8002151 1.0967901 1.1698904 1.3235814 1.4019482 1.4975592 1.5119802 1.7624063 1.8921287 1.9910161 2.1815522 2.2568206 2.4322099 2.5260002 2.6246087 2.6836235 2.8440699 2.8696095 3.0200252 3.0919600 3.1042064 3.3076251 3.4024485 3.4352294 3.4687970 3.6014607 3.6103182 3.6913095 3.7010190 3.8100984 3.9365474 3.9917820 4.0325816 4.1218853 4.1700830 4.2060256 4.2936749 4.3803991 4.4716321 4.6362575 4.6390077 4.7342952 4.8939852 4.9056667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 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 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 6692.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2974.374 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.30000 -0.10000 37 MATRIX SIZE 406 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7123037 -0.8249151 -0.7418369 -0.6944814 -0.4753101 -0.3826431 0.3835579 0.4478484 0.4620325 0.5137969 0.5567379 0.6024020 0.6952721 0.7078698 0.7189560 0.7414822 0.7437349 0.7717299 0.8212016 1.0959869 1.1805308 1.3393178 1.3722908 1.4829575 1.5534430 1.7431179 1.9395160 2.0511523 2.1467069 2.2051012 2.3293271 2.5097858 2.5364906 2.6159126 2.7775193 2.9683399 2.9888583 3.0990932 3.1554983 3.2448154 3.3584707 3.4269236 3.4997176 3.5322853 3.6702942 3.7454284 3.7538907 3.8585773 3.9105560 4.0598995 4.0978121 4.1451493 4.2359190 4.3165802 4.3473493 4.4260758 4.5131210 4.5267039 4.6577374 4.8077126 4.9262582 4.9301520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 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 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 6643.012 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2214.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.80000 0.40000 -0.20000 38 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7118852 -0.8205301 -0.7676590 -0.6952578 -0.4534298 -0.3828197 0.3898922 0.4478953 0.4792729 0.5256640 0.5394787 0.6093139 0.6938219 0.7025609 0.7169254 0.7250831 0.7488401 0.7664641 0.8349107 1.1000650 1.1837805 1.3179513 1.3734235 1.4780300 1.5993740 1.7221568 2.0108236 2.0314673 2.1527276 2.2262313 2.2837284 2.4098224 2.5047490 2.5723649 2.7300308 2.9252827 2.9977883 3.1180554 3.1860031 3.2944180 3.3278841 3.4799761 3.4847097 3.6110913 3.7043082 3.7121462 3.8031568 3.8140161 3.9219928 4.0693773 4.1014173 4.1805704 4.2082208 4.2699173 4.4445433 4.4974662 4.5623105 4.6066203 4.7115823 4.7609671 4.8605634 4.8962527 4.9743706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 407 128 allocate hpanel 0.4 MB dimensions 407 128 allocate spanelus 0.4 MB dimensions 407 128 allocate slen 0.4 MB dimensions 407 128 allocate x2 0.4 MB dimensions 407 128 allocate legendre 5.2 MB dimensions 407 13 128 allocate al,bl (row) 0.1 MB dimensions 407 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 407 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 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 2247.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6741.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2996.406 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.30000 39 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7120138 -0.8124221 -0.7754222 -0.6926843 -0.4405280 -0.3985858 0.4068201 0.4383170 0.4745714 0.5213397 0.5271070 0.6137847 0.6938523 0.7059543 0.7187342 0.7273446 0.7521036 0.7603611 0.8302135 1.0988364 1.1814206 1.3276681 1.3709695 1.4849089 1.5945127 1.7203478 1.9321650 2.1183678 2.1825144 2.2172940 2.3349360 2.4021067 2.4263228 2.5884383 2.7655092 2.9132178 3.0038414 3.0673808 3.2247189 3.2856993 3.3328020 3.4573242 3.5098419 3.5868934 3.7004868 3.7504887 3.8064646 3.8583553 3.9077716 4.0346180 4.0899364 4.1835446 4.1945856 4.2531606 4.4097110 4.5165322 4.5706721 4.5889441 4.6822220 4.7547620 4.8391101 4.9069146 4.9633210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 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 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 6692.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2974.374 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.60000 -0.40000 40 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7126398 -0.8119978 -0.7527332 -0.6880115 -0.4527300 -0.4129796 0.4218999 0.4308997 0.4463067 0.5030169 0.5309500 0.6079860 0.6960859 0.7098376 0.7235184 0.7413459 0.7566280 0.7632474 0.8116812 1.1003622 1.1712635 1.3292470 1.3864623 1.5028187 1.5509031 1.7220723 1.8812875 2.1269325 2.2029592 2.2982511 2.3010876 2.4442333 2.5202974 2.6074257 2.8744833 2.9220712 2.9443161 3.0863882 3.1585436 3.2340930 3.3559040 3.4909250 3.5457121 3.5558913 3.6752442 3.7290197 3.7547715 3.8206917 3.8354884 4.0354535 4.1153513 4.1940717 4.2100605 4.2518761 4.3740479 4.4296956 4.4781789 4.5845007 4.6188870 4.7781915 4.8489540 4.8977451 4.9002570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 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 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 6593.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2930.634 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.20000 0.00000 41 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7118884 -0.8400128 -0.7262579 -0.7003706 -0.5016022 -0.3513212 0.3416666 0.4735701 0.4857694 0.5275719 0.5757553 0.5978758 0.6923902 0.7085378 0.7103177 0.7280550 0.7571231 0.7668155 0.8379161 1.0665752 1.2103624 1.3112714 1.4023354 1.4663085 1.5675660 1.8205826 1.9225050 1.9462990 2.0690270 2.1029423 2.4326297 2.5415685 2.5776623 2.6661084 2.7277815 2.9070691 3.0614804 3.0639040 3.2277294 3.2315393 3.2977186 3.3664013 3.4322877 3.5499628 3.6135813 3.7112209 3.8524670 3.9103186 3.9852455 4.0340307 4.1399936 4.1678451 4.1781863 4.3374103 4.3805148 4.5072023 4.5496126 4.5551531 4.6625736 4.8471322 4.9029055 4.9569254 4.9888532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 407 128 allocate hpanel 0.4 MB dimensions 407 128 allocate spanelus 0.4 MB dimensions 407 128 allocate slen 0.4 MB dimensions 407 128 allocate x2 0.4 MB dimensions 407 128 allocate legendre 5.2 MB dimensions 407 13 128 allocate al,bl (row) 0.1 MB dimensions 407 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 407 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 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 6741.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2247.305 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.30000 -0.10000 42 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7115499 -0.8331108 -0.7569992 -0.7013680 -0.4701588 -0.3583934 0.3474710 0.4722316 0.5071285 0.5366117 0.5530548 0.6031395 0.6957384 0.7022094 0.7087369 0.7278145 0.7433148 0.7618478 0.8516395 1.0795236 1.2101197 1.2926607 1.3778229 1.4636321 1.6683698 1.7908134 1.8807829 1.9680416 2.0861461 2.1678503 2.3349439 2.4755657 2.5750847 2.5968878 2.6501495 2.8688661 3.0729677 3.1531760 3.2493795 3.2927802 3.3478712 3.4081361 3.4737239 3.5630307 3.5939429 3.6447746 3.7943812 3.8893847 4.0300555 4.0691229 4.1304314 4.2106778 4.2523518 4.3389869 4.4253532 4.4445610 4.5635721 4.6068727 4.6954595 4.7857887 4.8297665 4.9372605 4.9810727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 410 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 410 128 allocate hpanel 0.4 MB dimensions 410 128 allocate spanelus 0.4 MB dimensions 410 128 allocate slen 0.4 MB dimensions 410 128 allocate x2 0.4 MB dimensions 410 128 allocate legendre 5.2 MB dimensions 410 13 128 allocate al,bl (row) 0.1 MB dimensions 410 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 410 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 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 6892.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 3063.156 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 -0.20000 43 MATRIX SIZE 410 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7115980 -0.8125228 -0.7870095 -0.6982241 -0.4366681 -0.3859113 0.3730094 0.4556849 0.5155344 0.5187083 0.5347944 0.6138831 0.6943745 0.7048026 0.7125671 0.7343423 0.7350127 0.7561726 0.8477182 1.0919959 1.1992315 1.3112061 1.3563050 1.4696785 1.6789582 1.7623424 1.8686092 2.0448869 2.1402933 2.2056859 2.2874353 2.4244840 2.4925533 2.5863606 2.6681967 2.8640454 3.0385015 3.1104653 3.2675490 3.3565585 3.3652483 3.5076522 3.5150655 3.5540396 3.6417787 3.6764063 3.7334243 3.8345733 4.0202401 4.0420144 4.1338480 4.1453192 4.2041466 4.3563810 4.4561625 4.5066716 4.5101275 4.6571298 4.6854481 4.7705710 4.7757548 4.9256168 4.9585040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 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 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 6400.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2844.444 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.20000 0.00000 44 MATRIX SIZE 400 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7114220 -0.8475630 -0.7310153 -0.7039798 -0.5035320 -0.3333069 0.3210539 0.4945362 0.5146016 0.5422769 0.5728551 0.5915940 0.6972916 0.6977367 0.7005064 0.7207973 0.7558721 0.7656126 0.8611802 1.0535490 1.2294220 1.2677849 1.4114087 1.4566941 1.7308297 1.7538605 1.8479682 1.9343584 2.0400640 2.0806273 2.4477790 2.5489885 2.5667269 2.6544524 2.6629862 2.8618532 3.0656121 3.1777695 3.2120952 3.2601210 3.2974515 3.3381993 3.4150202 3.5243076 3.5272629 3.7159164 3.8952233 3.9499204 4.0003512 4.1295159 4.1552814 4.2070114 4.2806309 4.3034797 4.4098377 4.4924179 4.5601364 4.7207830 4.7404644 4.7880916 4.7920999 4.8688020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 407 128 allocate hpanel 0.4 MB dimensions 407 128 allocate spanelus 0.4 MB dimensions 407 128 allocate slen 0.4 MB dimensions 407 128 allocate x2 0.4 MB dimensions 407 128 allocate legendre 5.2 MB dimensions 407 13 128 allocate al,bl (row) 0.1 MB dimensions 407 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 407 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 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 6741.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2247.305 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 0.00000 45 MATRIX SIZE 407 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7117576 -0.8188963 -0.7723050 -0.6994042 -0.4422893 -0.3873710 0.3760973 0.4482299 0.4954447 0.5297118 0.5432792 0.6080568 0.6944637 0.7072939 0.7117624 0.7378237 0.7421453 0.7542259 0.8407722 1.1005464 1.1869466 1.3264373 1.3512068 1.4728680 1.6312948 1.7728054 1.9141508 2.0056755 2.1352611 2.2619664 2.2657005 2.4808680 2.4853319 2.5392934 2.6841210 2.9417196 2.9912689 3.1976689 3.2663445 3.2915241 3.3676195 3.4010748 3.4874434 3.5657334 3.6249047 3.7381316 3.7860353 3.8090872 4.0077011 4.0451191 4.0954117 4.1015113 4.2914251 4.3349135 4.4382423 4.4804039 4.5246951 4.5440640 4.6347142 4.8427013 4.8660843 4.9369151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 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 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 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6791.731 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 3018.547 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.10000 46 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7115488 -0.8061914 -0.7941887 -0.7016264 -0.4168527 -0.4016849 0.3765223 0.4438356 0.5157152 0.5321767 0.5380607 0.6064795 0.6941872 0.7046704 0.7097736 0.7332300 0.7442812 0.7498180 0.8494613 1.1065964 1.1887063 1.3199629 1.3357947 1.4685688 1.6892412 1.7631288 1.9434403 1.9487374 2.1785740 2.1859937 2.3020536 2.4463645 2.4843460 2.5256977 2.6222755 2.9461673 2.9487303 3.2407359 3.3106424 3.3354800 3.4173974 3.4431497 3.4602810 3.6180129 3.6457947 3.6829224 3.7036608 3.7617026 3.9943562 4.0366823 4.1202523 4.1404880 4.2532638 4.3378321 4.4791976 4.5178196 4.5933983 4.6317423 4.6409239 4.7813397 4.7973200 4.8910987 4.9890652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 412 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 412 128 allocate hpanel 0.4 MB dimensions 412 128 allocate spanelus 0.4 MB dimensions 412 128 allocate slen 0.4 MB dimensions 412 128 allocate x2 0.4 MB dimensions 412 128 allocate legendre 5.2 MB dimensions 412 13 128 allocate al,bl (row) 0.1 MB dimensions 412 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 412 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 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 6993.453 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 3108.201 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 0.00000 47 MATRIX SIZE 412 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7114207 -0.8207654 -0.7792072 -0.7045868 -0.4390115 -0.3769346 0.3579385 0.4556028 0.5263733 0.5391440 0.5468431 0.5968977 0.6949844 0.7036120 0.7059788 0.7345966 0.7386290 0.7535592 0.8566367 1.0990458 1.2002318 1.2969455 1.3466648 1.4634942 1.7356997 1.7997058 1.8626198 1.9275745 2.1203209 2.2452634 2.2583442 2.5043794 2.5324902 2.5370542 2.5451610 2.8899341 3.0268533 3.2828254 3.3071706 3.3540739 3.3699492 3.4137970 3.5202902 3.5940255 3.6130175 3.6336563 3.6785548 3.7689308 3.9981266 4.0601988 4.1341081 4.1658197 4.3240767 4.3376691 4.5023963 4.5219896 4.5861881 4.6084190 4.6912633 4.7410428 4.7900016 4.8169163 4.9377052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 47 ===> TOTAL CPU TIME: 0.2 (INIT = 0.2 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.3 (INIT = 0.2 + K-POINTS = 0.1) Maximum WALL clock time: 4.24059200286865 Maximum CPU time: 3.96000000000000