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 = 0.3 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 alloc Warp 0.8 MB 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 Matrix size 369 allocate HS 1.0 MB allocate Z 0.5 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 369 2 allocate phsc 0.0 MB dimensions 369 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1674.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 5024.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.030 2233.04 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 TIME HAMILT (WALL) = 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 384 allocate HS 1.1 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 384 128 allocate hpanel 0.4 MB dimensions 384 128 allocate spanelus 0.4 MB dimensions 384 128 allocate slen 0.4 MB dimensions 384 128 allocate x2 0.4 MB dimensions 384 128 allocate legendre 4.9 MB dimensions 384 13 128 allocate al,bl (row) 0.1 MB dimensions 384 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 384 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 384 2 allocate phsc 0.0 MB dimensions 384 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 5662.31 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1509.95 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 -0.05556 2 MATRIX SIZE 384 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7166837 -0.6868457 -0.6714530 -0.6714530 -0.5823088 -0.4819850 0.3503760 0.3503760 0.3536857 0.5438782 0.5456497 0.5456497 0.7164798 0.7164798 0.7166834 0.7540709 0.8252898 0.8272215 0.8272215 1.0795939 1.0795939 1.0810523 1.5981197 1.6048862 1.6048862 1.7992587 1.8205956 1.8205956 2.2398926 2.5574968 2.5574968 2.6378268 2.6378268 2.6543595 3.0279638 3.0549441 3.0549441 3.1863573 3.2116843 3.2116843 3.3404611 3.6345241 3.6345241 3.7283869 3.7283869 3.7840640 3.8032253 3.8032253 3.8166869 3.8792296 3.8792296 3.9185855 4.0340694 4.1420472 4.1420472 4.1873209 4.2494593 4.2494593 4.2887584 4.3875930 4.4147632 4.4147632 4.4823117 4.4823117 4.5027861 4.7955145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 392 2 allocate phsc 0.0 MB dimensions 392 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2007.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6023.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2007.88 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 -0.11111 3 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7163343 -0.7159167 -0.6726227 -0.6726227 -0.5517724 -0.4844006 0.3561906 0.3561906 0.3688635 0.5386133 0.5451043 0.5451043 0.7158770 0.7158770 0.7167704 0.7563204 0.8117840 0.8190988 0.8190988 1.0913026 1.0913026 1.1081207 1.5705370 1.5948113 1.5948113 1.7634695 1.8395924 1.8395924 2.2971124 2.5211108 2.5211108 2.6239023 2.6239023 2.6749293 2.9453754 3.0299946 3.0299946 3.1928980 3.2825325 3.2825325 3.3678648 3.5950126 3.5950126 3.6535720 3.6535720 3.7614413 3.7732918 3.7886357 3.7886357 3.9048363 3.9109056 3.9109056 4.0117193 4.1321761 4.1321761 4.1845238 4.3290794 4.3290794 4.3426128 4.4514868 4.4791963 4.4791963 4.5857002 4.5857002 4.6143946 4.8414795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 392 2 allocate phsc 0.0 MB dimensions 392 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 6023.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2007.88 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 -0.16667 4 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7157985 -0.7455596 -0.6744004 -0.6744004 -0.5282887 -0.4791370 0.3651094 0.3651094 0.3915774 0.5316193 0.5441651 0.5441651 0.7147315 0.7147315 0.7169150 0.7599242 0.7938425 0.8095977 0.8095977 1.1062686 1.1062686 1.1449727 1.5352974 1.5800924 1.5800924 1.7189596 1.8703917 1.8703917 2.3657180 2.4675450 2.4675450 2.6167791 2.6167791 2.6989472 2.8565084 2.9840200 2.9840200 3.2038362 3.3541752 3.3541752 3.4096964 3.5564469 3.5564469 3.6002780 3.6002780 3.6828567 3.7164855 3.7648397 3.7648397 3.8232711 3.9343011 3.9343011 4.1380232 4.1575695 4.1575695 4.1851310 4.3891122 4.4377539 4.4377539 4.5425320 4.5433020 4.5433020 4.7377501 4.7377501 4.7450088 4.8893733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 392 2 allocate phsc 0.0 MB dimensions 392 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2007.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6023.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2007.88 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 -0.22222 5 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7151401 -0.7726029 -0.6765591 -0.6765591 -0.5255817 -0.4550062 0.3760476 0.3760476 0.4183578 0.5249057 0.5427834 0.5427834 0.7127863 0.7127863 0.7170945 0.7616883 0.7771444 0.8019686 0.8019686 1.1204197 1.1204197 1.1836055 1.5039722 1.5629850 1.5629850 1.6719722 1.9122096 1.9122096 2.4123261 2.4123261 2.4305829 2.6127577 2.6127577 2.6579407 2.8490353 2.9174626 2.9174626 3.2191579 3.3544537 3.3544537 3.4555044 3.5467726 3.5467726 3.5799376 3.6193422 3.6193422 3.6552151 3.7295834 3.7295834 3.7809823 3.9663807 3.9663807 4.1707056 4.2157095 4.2157095 4.2923498 4.4372643 4.5498635 4.5498635 4.6214821 4.6214821 4.6513585 4.8657552 4.9019768 4.9039376 4.9039376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 395 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 395 2 allocate phsc 0.0 MB dimensions 395 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 2054.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6162.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2054.33 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 -0.27778 6 MATRIX SIZE 395 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7144381 -0.7958147 -0.6788295 -0.6788295 -0.5326317 -0.4239157 0.3876577 0.3876577 0.4451398 0.5203263 0.5410101 0.5410101 0.7101236 0.7101236 0.7172867 0.7459540 0.7787163 0.7980510 0.7980510 1.1308309 1.1308309 1.2168084 1.4829582 1.5458528 1.5458528 1.6294540 1.9638834 1.9638834 2.3644242 2.3644242 2.4817937 2.5642840 2.6072774 2.6072774 2.8358096 2.8358096 2.9152867 3.2387997 3.3168976 3.3168976 3.4457624 3.5069709 3.5069709 3.5523650 3.5945022 3.6714840 3.6714840 3.7493902 3.7578380 3.7578380 4.0097253 4.0097253 4.1722382 4.2916587 4.2916587 4.4233377 4.4871529 4.6515387 4.6515387 4.7081059 4.7081059 4.7724171 4.7962585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 389 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 389 128 allocate hpanel 0.4 MB dimensions 389 128 allocate spanelus 0.4 MB dimensions 389 128 allocate slen 0.4 MB dimensions 389 128 allocate x2 0.4 MB dimensions 389 128 allocate legendre 4.9 MB dimensions 389 13 128 allocate al,bl (row) 0.1 MB dimensions 389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 389 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 389 2 allocate phsc 0.0 MB dimensions 389 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 1962.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 5886.39 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1962.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 -0.33333 7 MATRIX SIZE 389 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7137773 -0.8144889 -0.6809397 -0.6809397 -0.5409842 -0.3951463 0.3985084 0.3985084 0.4682414 0.5187826 0.5390131 0.5390131 0.7073402 0.7073402 0.7174702 0.7242970 0.7878034 0.7978907 0.7978907 1.1362973 1.1362973 1.2422028 1.4629062 1.5308506 1.5308506 1.6066628 2.0228187 2.0228187 2.3289561 2.3289561 2.4396558 2.5571283 2.5920515 2.5920515 2.7538348 2.7538348 2.9758471 3.2625168 3.2839129 3.2839129 3.4055738 3.4738337 3.4738337 3.5372145 3.6004782 3.6369569 3.6369569 3.7217358 3.8882714 3.8882714 4.0648803 4.0648803 4.1790979 4.3707118 4.3707118 4.5123360 4.5399571 4.6800536 4.7320236 4.7320236 4.7742709 4.7742709 4.9018036 4.9633685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 398 2 allocate phsc 0.0 MB dimensions 398 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 6304.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2101.49 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 -0.38889 8 MATRIX SIZE 398 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7132377 -0.8281493 -0.6826438 -0.6826438 -0.5480215 -0.3723421 0.4072860 0.4072860 0.4859387 0.5190210 0.5371221 0.5371221 0.7046132 0.7049214 0.7049214 0.7176138 0.7973788 0.8001107 0.8001107 1.1375107 1.1375107 1.2650080 1.4276386 1.5195378 1.5195378 1.6146216 2.0825981 2.0825981 2.3111716 2.3111716 2.3544787 2.5491196 2.5491196 2.6036495 2.6978992 2.6978992 2.9878162 3.2608532 3.2608532 3.2894333 3.4306881 3.4503216 3.4503216 3.4855627 3.6058767 3.6058767 3.6468361 3.6940361 3.9980837 3.9980837 4.1437836 4.1437836 4.1937065 4.4291051 4.4291051 4.5186057 4.5592276 4.5900239 4.7614834 4.7614834 4.8338824 4.8338824 4.9142627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2197.98 Mflops Seclr4(Backtransform (CPU)) : 0.010 257.07 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 -0.44444 9 MATRIX SIZE 404 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.7128855 -0.8364731 -0.6837484 -0.6837484 -0.5526080 -0.3577238 0.4129724 0.4129724 0.4988508 0.5179493 0.5357476 0.5357476 0.6907959 0.7033199 0.7033199 0.7177041 0.8026740 0.8026740 0.8046271 1.1366236 1.1366236 1.2918556 1.3834860 1.5126606 1.5126606 1.6355236 2.1290536 2.1290536 2.2929564 2.3187421 2.3187421 2.4805817 2.4805817 2.6440008 2.6769660 2.6769660 2.9638984 3.2471690 3.2471690 3.3163626 3.4368081 3.4368081 3.4434685 3.5067744 3.5854838 3.5854838 3.6572845 3.6786428 4.0560022 4.0560022 4.2132973 4.2494989 4.2494989 4.4329461 4.4385630 4.4385630 4.5091259 4.6144822 4.7860673 4.7860673 4.8772273 4.8772273 4.9391959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 398 2 allocate phsc 0.0 MB dimensions 398 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)) : 0.020 3152.24 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2101.49 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 -0.50000 10 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 381 allocate HS 1.1 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 381 128 allocate hpanel 0.4 MB dimensions 381 128 allocate spanelus 0.4 MB dimensions 381 128 allocate slen 0.4 MB dimensions 381 128 allocate x2 0.4 MB dimensions 381 128 allocate legendre 4.8 MB dimensions 381 13 128 allocate al,bl (row) 0.1 MB dimensions 381 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 381 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 381 2 allocate phsc 0.0 MB dimensions 381 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 5530.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1843.54 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.00000 0.00000 11 MATRIX SIZE 381 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7166433 -0.6903405 -0.6720836 -0.6720836 -0.5773833 -0.4825607 0.3516335 0.3516335 0.3543596 0.5383170 0.5480215 0.5480215 0.7154466 0.7170750 0.7170750 0.7543259 0.8191001 0.8286516 0.8286516 1.0792909 1.0794366 1.0873024 1.6006538 1.6006538 1.6007916 1.8002496 1.8197913 1.8197913 2.2476931 2.5391694 2.5720257 2.6397836 2.6397836 2.6418111 3.0274216 3.0483889 3.0483889 3.2054785 3.2054785 3.2173127 3.3430680 3.6222171 3.6421964 3.7067992 3.7505073 3.7686314 3.7686314 3.8050242 3.8050242 3.8802069 3.9192059 3.9224574 4.0550532 4.1047815 4.1047815 4.2435470 4.2585361 4.2595827 4.2595827 4.3806039 4.4436336 4.4436336 4.4852158 4.4852158 4.5223965 4.8006592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 391 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 391 128 allocate hpanel 0.4 MB dimensions 391 128 allocate spanelus 0.4 MB dimensions 391 128 allocate slen 0.4 MB dimensions 391 128 allocate x2 0.4 MB dimensions 391 128 allocate legendre 5.0 MB dimensions 391 13 128 allocate al,bl (row) 0.1 MB dimensions 391 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 391 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 391 2 allocate phsc 0.0 MB dimensions 391 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 5977.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1594.04 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.25 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.05556 -0.05556 12 MATRIX SIZE 391 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7163700 -0.7125226 -0.6734603 -0.6732116 -0.5526449 -0.4852137 0.3561034 0.3567469 0.3659580 0.5300200 0.5492217 0.5498973 0.7141165 0.7172631 0.7174461 0.7560939 0.8068957 0.8227348 0.8241059 1.0875841 1.0897004 1.1074978 1.5785387 1.5903196 1.5954754 1.7755204 1.8310718 1.8345358 2.2931685 2.5017138 2.5604847 2.6153215 2.6304235 2.6584410 2.9617585 3.0262369 3.0379527 3.2134033 3.2481701 3.2829815 3.3630627 3.5843521 3.6253603 3.6398787 3.6876841 3.7217862 3.7471806 3.7968977 3.8248439 3.9005045 3.9363449 3.9452457 3.9860282 4.0970171 4.1351223 4.2170496 4.2950284 4.3080064 4.3373340 4.4174255 4.4989897 4.5289830 4.5303200 4.5663397 4.6245373 4.8358250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 398 2 allocate phsc 0.0 MB dimensions 398 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 6304.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1681.19 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.11111 -0.11111 13 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7158963 -0.7397061 -0.6754039 -0.6752003 -0.5260840 -0.4847191 0.3638091 0.3650513 0.3862247 0.5206056 0.5491507 0.5510594 0.7125167 0.7169026 0.7177141 0.7594101 0.7927616 0.8109697 0.8162555 1.1009757 1.1046220 1.1392357 1.5451764 1.5757484 1.5837819 1.7377657 1.8535548 1.8634990 2.3542536 2.4505850 2.5182610 2.6008699 2.6241195 2.6872167 2.8684327 2.9852618 3.0132274 3.2207612 3.3079805 3.3668296 3.3982881 3.5307714 3.5811724 3.5864526 3.6264859 3.6793470 3.7305042 3.7539837 3.8299955 3.8375003 3.9169745 3.9299912 4.0925739 4.1343118 4.1742244 4.2101093 4.3452067 4.4009523 4.4135791 4.4798816 4.5779882 4.5852050 4.6639528 4.6924174 4.7663638 4.8837238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 394 2 allocate phsc 0.0 MB dimensions 394 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2038.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6116.30 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1631.01 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.16667 -0.16667 14 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7152787 -0.7660505 -0.6781184 -0.6776651 -0.5178023 -0.4659530 0.3741759 0.3755310 0.4117450 0.5113930 0.5486773 0.5512752 0.7104817 0.7157012 0.7178828 0.7630954 0.7784696 0.7987071 0.8086243 1.1153640 1.1187798 1.1766409 1.5115189 1.5590828 1.5681775 1.6949116 1.8867102 1.9050494 2.3977949 2.3981629 2.4811350 2.5890693 2.6223635 2.6863829 2.8137557 2.9253722 2.9716741 3.2305130 3.3140227 3.3927942 3.4454832 3.5160463 3.5610308 3.5694780 3.6093657 3.6292175 3.6582388 3.7471789 3.7886941 3.7910222 3.9304831 3.9534747 4.1724777 4.1978591 4.2019883 4.2893020 4.3913732 4.5017167 4.5076092 4.5582489 4.6524801 4.6874830 4.8124076 4.8365730 4.8856576 4.9270959 4.9812777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 398 2 allocate phsc 0.0 MB dimensions 398 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)) : 0.020 3152.24 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2101.49 Mflops Seclr4(Backtransform (CPU)) : 0.010 261.37 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.22222 -0.22222 15 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7145913 -0.7894390 -0.6816394 -0.6799671 -0.5230967 -0.4353876 0.3858935 0.3869383 0.4385511 0.5040349 0.5484284 0.5502320 0.7080181 0.7133889 0.7179411 0.7534337 0.7763359 0.7911646 0.8035682 1.1271684 1.1291805 1.2122139 1.4860394 1.5424960 1.5520026 1.6521880 1.9300408 1.9579268 2.3518559 2.3765304 2.5023112 2.5582724 2.6191311 2.6233164 2.8296757 2.8480108 2.9437638 3.2410986 3.2774841 3.3540314 3.4623334 3.4778402 3.5109144 3.5565761 3.6086996 3.6729683 3.7144841 3.7212005 3.7574435 3.7712597 3.9655537 3.9900323 4.1884587 4.2560038 4.2873315 4.4130386 4.4376532 4.5919304 4.6054228 4.6538547 4.7119569 4.8096183 4.8296434 4.9148118 4.9779192 4.9865513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 398 2 allocate phsc 0.0 MB dimensions 398 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)) : 0.020 3152.24 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2101.49 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.27778 -0.27778 16 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7139167 -0.8088321 -0.6853273 -0.6820332 -0.5305329 -0.4056284 0.3973864 0.3979662 0.4624303 0.5001049 0.5478551 0.5488241 0.7055384 0.7101814 0.7179594 0.7329467 0.7844459 0.7897730 0.8017232 1.1345065 1.1346897 1.2408517 1.4661167 1.5280070 1.5386781 1.6203760 1.9822844 2.0196604 2.3176976 2.3354061 2.4681469 2.5430380 2.5866194 2.6239029 2.7593440 2.7950888 2.9815044 3.2467435 3.2486761 3.3136823 3.4178073 3.4370180 3.4675873 3.5926326 3.5945335 3.6610597 3.6679953 3.7539838 3.8160224 3.8835610 4.0106456 4.0372971 4.2042488 4.3173858 4.3790759 4.4758555 4.5200619 4.6550230 4.6696286 4.7340765 4.7541074 4.7882348 4.9210654 4.9320306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 401 2 allocate phsc 0.0 MB dimensions 401 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)) : 0.020 3224.06 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2149.37 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.33333 -0.33333 17 MATRIX SIZE 401 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7133367 -0.8236004 -0.6887190 -0.6836243 -0.5370972 -0.3809282 0.4070904 0.4074051 0.4797908 0.5005746 0.5443473 0.5498919 0.7036225 0.7058142 0.7135943 0.7179721 0.7905170 0.7958744 0.8020707 1.1359415 1.1375903 1.2640634 1.4383432 1.5170907 1.5266730 1.6157544 2.0400333 2.0844571 2.2990990 2.3040500 2.3814239 2.5085525 2.6075542 2.6152693 2.6819752 2.7509427 3.0071532 3.2277538 3.2455030 3.2906224 3.4119594 3.4175977 3.4388373 3.5847304 3.6037554 3.6267433 3.6482103 3.7333023 3.9376624 3.9974192 4.0811837 4.0929949 4.2303732 4.3631655 4.4570580 4.4884096 4.5745412 4.5991725 4.7204153 4.7374334 4.8255828 4.8522439 4.9403861 4.9994679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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 6400.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1706.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.38889 -0.38889 18 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7129217 -0.8333336 -0.6913868 -0.6845614 -0.5416911 -0.3636907 0.4137779 0.4142448 0.4897942 0.5041966 0.5402494 0.5512970 0.6946640 0.7026007 0.7059859 0.7179967 0.7950645 0.8027533 0.8039535 1.1346019 1.1383400 1.2877906 1.4004095 1.5104615 1.5156186 1.6331638 2.0955388 2.1361358 2.2879629 2.3009187 2.3240518 2.4428643 2.5346273 2.6529600 2.6632263 2.7282462 2.9882387 3.2170116 3.2337009 3.2798967 3.4036282 3.4296600 3.4826037 3.5523980 3.5875265 3.5944603 3.6825303 3.7065330 4.0175135 4.0509356 4.1576452 4.1939287 4.2728645 4.3515401 4.4802602 4.4879289 4.5241234 4.6123436 4.7216720 4.7872680 4.8652670 4.9007258 4.9751983 4.9963304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1487.19 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.44444 -0.44444 19 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127227 -0.8377813 -0.6929980 -0.6847418 -0.5438011 -0.3555402 0.4167695 0.4176995 0.4950383 0.5064131 0.5362647 0.5529496 0.6868593 0.7025565 0.7038824 0.7180014 0.7991068 0.8019185 0.8082902 1.1324633 1.1390728 1.3115973 1.3667487 1.5082929 1.5093390 1.6479538 2.1358954 2.1488173 2.2649738 2.3254887 2.3403400 2.3887488 2.4523761 2.6688158 2.6714891 2.7229009 2.9641612 3.2140769 3.2261278 3.2686345 3.4092532 3.4379181 3.5108031 3.5618832 3.5684360 3.6009432 3.6557794 3.7095452 4.0462801 4.0713630 4.1992528 4.2865730 4.2940003 4.3362119 4.4583627 4.4766109 4.4984806 4.6311805 4.7483673 4.7667025 4.9014808 4.9132912 4.9770415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 2230.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.50000 -0.50000 20 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127635 -0.8368330 -0.6933550 -0.6841458 -0.5432289 -0.3572664 0.4159219 0.4172321 0.4955189 0.5058486 0.5331644 0.5550625 0.6884446 0.7033166 0.7035622 0.7180117 0.7989963 0.8012399 0.8074020 1.1308957 1.1408964 1.3047540 1.3760127 1.5087326 1.5106261 1.6445699 2.1231620 2.1496882 2.2685564 2.3190389 2.3336512 2.4287297 2.4412200 2.6739293 2.6823146 2.7080533 2.9704855 3.2197669 3.2274754 3.2571385 3.4292072 3.4453527 3.4935822 3.5278263 3.5697747 3.6242054 3.6622077 3.7089449 4.0423745 4.0596294 4.1737756 4.2904733 4.3057616 4.3401970 4.4243590 4.4935293 4.5133243 4.6292723 4.7092387 4.7887737 4.8966778 4.9380758 4.9572775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 2165.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.55556 -0.55556 21 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7130392 -0.8305157 -0.6924203 -0.6828397 -0.5400226 -0.3687064 0.4114887 0.4126731 0.4890207 0.5049156 0.5314675 0.5570488 0.6981789 0.7051971 0.7055239 0.7180301 0.7947159 0.8000533 0.8027186 1.1302607 1.1429535 1.2797429 1.4138925 1.5138473 1.5175423 1.6262886 2.0727712 2.1264293 2.2795421 2.3144879 2.3394924 2.4804583 2.5202477 2.6727814 2.6802001 2.7080399 2.9983714 3.2353283 3.2368861 3.2492919 3.4326798 3.4531735 3.4629929 3.5172845 3.5516325 3.6562005 3.6868479 3.7031609 4.0032852 4.0167268 4.1012194 4.2060423 4.2605485 4.3967665 4.4141523 4.5182513 4.5473015 4.6086697 4.6694210 4.7879778 4.8796208 4.9027291 4.9452765 4.9974948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 396 2 allocate phsc 0.0 MB dimensions 396 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 6209.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1655.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.61111 -0.61111 22 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7135165 -0.8189944 -0.6903135 -0.6809695 -0.5344920 -0.3887728 0.4040099 0.4044132 0.4755298 0.5048311 0.5313211 0.5583039 0.7038293 0.7081363 0.7180911 0.7191576 0.7908771 0.7916611 0.8011476 1.1295628 1.1430595 1.2567773 1.4489454 1.5234036 1.5289261 1.6133719 2.0127081 2.0715653 2.2902573 2.3272931 2.4145126 2.5307950 2.5592621 2.6536200 2.7041575 2.7564204 3.0040350 3.2414235 3.2564897 3.2622422 3.4096175 3.4261413 3.4999622 3.5522818 3.5570381 3.6498525 3.6944192 3.7312802 3.8973143 3.9661142 4.0002610 4.1259463 4.2250586 4.3670069 4.3901928 4.5202341 4.5670052 4.6390917 4.6583004 4.7452698 4.8197744 4.8405279 4.8907907 4.9680578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 399 2 allocate phsc 0.0 MB dimensions 399 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)) : 0.020 3176.06 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1693.90 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.66667 -0.66667 23 MATRIX SIZE 399 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7141370 -0.8025804 -0.6872894 -0.6787498 -0.5273251 -0.4155894 0.3934751 0.3942599 0.4551713 0.5072126 0.5325108 0.5586900 0.7065843 0.7108840 0.7182193 0.7399928 0.7818809 0.7895057 0.8014053 1.1267598 1.1391066 1.2322004 1.4725085 1.5332490 1.5440135 1.6280214 1.9548457 2.0083684 2.3147801 2.3637415 2.5038163 2.5398947 2.5599492 2.6502007 2.7675146 2.8284714 2.9613570 3.2384767 3.2781883 3.3016785 3.4356620 3.4381234 3.5218750 3.5768992 3.6024560 3.6154805 3.7284787 3.7547696 3.7724081 3.8415395 3.9509895 4.0640533 4.2025582 4.2969084 4.3239456 4.4807639 4.5052620 4.6082793 4.6800219 4.7316408 4.7365921 4.7976602 4.8437323 4.9589573 4.9955164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 397 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 397 128 allocate hpanel 0.4 MB dimensions 397 128 allocate spanelus 0.4 MB dimensions 397 128 allocate slen 0.4 MB dimensions 397 128 allocate x2 0.4 MB dimensions 397 128 allocate legendre 5.0 MB dimensions 397 13 128 allocate al,bl (row) 0.1 MB dimensions 397 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 397 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 397 2 allocate phsc 0.0 MB dimensions 397 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 6257.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1668.55 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.72222 -0.72222 24 MATRIX SIZE 397 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7148253 -0.7817605 -0.6836995 -0.6764386 -0.5200309 -0.4463642 0.3813391 0.3832526 0.4297865 0.5128155 0.5346493 0.5581516 0.7094902 0.7131488 0.7183976 0.7592562 0.7752043 0.7921988 0.8047343 1.1198712 1.1301933 1.2008541 1.4932329 1.5454190 1.5612014 1.6655018 1.9050009 1.9494716 2.3493551 2.4142153 2.4821202 2.5736467 2.6110255 2.6566122 2.8084226 2.9079771 2.9252445 3.2331798 3.3072445 3.3510800 3.4692656 3.4707610 3.5433134 3.6018113 3.6304997 3.6328378 3.6500364 3.7181589 3.7779400 3.7809929 3.9134127 4.0150348 4.1828334 4.2303149 4.2483400 4.3741391 4.4540172 4.5072371 4.6167677 4.6364668 4.6663030 4.7826384 4.8567087 4.8875311 4.9730971 4.9741451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 392 2 allocate phsc 0.0 MB dimensions 392 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 6023.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1606.30 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.77778 -0.77778 25 MATRIX SIZE 392 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7154982 -0.7572925 -0.6799456 -0.6743164 -0.5175677 -0.4749572 0.3696380 0.3721966 0.4030248 0.5209264 0.5373093 0.5565869 0.7121288 0.7146205 0.7184532 0.7621374 0.7851270 0.7992950 0.8117356 1.1085796 1.1170310 1.1636769 1.5220016 1.5609882 1.5782207 1.7091398 1.8657445 1.8996007 2.3722505 2.4479318 2.4727996 2.5805198 2.6389803 2.6973233 2.8132082 2.9585922 2.9766986 3.2258020 3.3250567 3.3864112 3.4322886 3.5088875 3.5516330 3.5910009 3.6107631 3.6673648 3.6950492 3.7168143 3.8004797 3.8086108 3.8836133 3.9786866 4.1407304 4.1851278 4.1956732 4.2521839 4.3971165 4.4107665 4.5384526 4.5471036 4.5615649 4.6850500 4.7320063 4.8270258 4.8472725 4.8998241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 395 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 395 2 allocate phsc 0.0 MB dimensions 395 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2054.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6162.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1643.46 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.83333 -0.83333 26 MATRIX SIZE 395 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7160749 -0.7305060 -0.6764208 -0.6726488 -0.5342002 -0.4858487 0.3598695 0.3623457 0.3790554 0.5299980 0.5401544 0.5539375 0.7141276 0.7154866 0.7181245 0.7581303 0.8014747 0.8094605 0.8205047 1.0950929 1.1018407 1.1268431 1.5565974 1.5772331 1.5925972 1.7500040 1.8383480 1.8608133 2.3310331 2.4761307 2.5298116 2.5878098 2.6428189 2.6797783 2.8925474 3.0032814 3.0243704 3.2179210 3.2811491 3.3466838 3.3861355 3.5466578 3.5846874 3.5991205 3.6461003 3.7329583 3.7498861 3.7714129 3.8213496 3.8419556 3.8757736 3.9483268 4.0532924 4.1582673 4.1775559 4.1829919 4.2935316 4.3663814 4.4240194 4.4708883 4.5104593 4.5907756 4.5928305 4.6592888 4.7133250 4.8683842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 389 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 389 128 allocate hpanel 0.4 MB dimensions 389 128 allocate spanelus 0.4 MB dimensions 389 128 allocate slen 0.4 MB dimensions 389 128 allocate x2 0.4 MB dimensions 389 128 allocate legendre 4.9 MB dimensions 389 13 128 allocate al,bl (row) 0.1 MB dimensions 389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 389 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 389 2 allocate phsc 0.0 MB dimensions 389 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 5886.39 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1569.70 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.88889 -0.88889 27 MATRIX SIZE 389 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7164864 -0.7043752 -0.6734271 -0.6716504 -0.5625111 -0.4839891 0.3532046 0.3547564 0.3617219 0.5382632 0.5429858 0.5502090 0.7155240 0.7161082 0.7174705 0.7553138 0.8157904 0.8199370 0.8268548 1.0837971 1.0880433 1.0973533 1.5856142 1.5925271 1.6020445 1.7822971 1.8238092 1.8342630 2.2740005 2.5225053 2.5590744 2.6117633 2.6441520 2.6580907 2.9798966 3.0356292 3.0492114 3.2068483 3.2222002 3.2668153 3.3553910 3.6022960 3.6280034 3.6576359 3.7006861 3.7672575 3.7781062 3.7880330 3.8243091 3.8836813 3.9112975 3.9559299 3.9636078 4.1203013 4.1766315 4.1994536 4.2159492 4.3101658 4.3385126 4.4141978 4.4620348 4.4987828 4.5056227 4.5270628 4.5863837 4.8218160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 389 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 389 128 allocate hpanel 0.4 MB dimensions 389 128 allocate spanelus 0.4 MB dimensions 389 128 allocate slen 0.4 MB dimensions 389 128 allocate x2 0.4 MB dimensions 389 128 allocate legendre 4.9 MB dimensions 389 13 128 allocate al,bl (row) 0.1 MB dimensions 389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 389 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 389 2 allocate phsc 0.0 MB dimensions 389 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1962.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 5886.39 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1962.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.00000 0.00000 28 MATRIX SIZE 389 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7161776 -0.7236841 -0.6750532 -0.6750532 -0.5370070 -0.4880585 0.3613053 0.3613053 0.3716935 0.5164872 0.5542024 0.5542024 0.7120672 0.7182771 0.7182771 0.7574825 0.7947027 0.8231855 0.8231855 1.0920004 1.0931103 1.1229710 1.5779785 1.5801826 1.5801826 1.7745528 1.8342553 1.8342553 2.3242915 2.4670474 2.5778111 2.6208722 2.6208722 2.6275511 2.9498758 3.0105147 3.0105147 3.2647105 3.2647105 3.2965156 3.3724659 3.5592763 3.6226004 3.6370908 3.6515402 3.6515402 3.6803149 3.8376513 3.8376513 3.9013929 3.9497960 4.0029284 4.0173561 4.0581488 4.0581488 4.3019477 4.3019477 4.3428460 4.3432669 4.4279172 4.5242561 4.5242561 4.6396365 4.6396365 4.6670300 4.8564850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 391 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 391 128 allocate hpanel 0.4 MB dimensions 391 128 allocate spanelus 0.4 MB dimensions 391 128 allocate slen 0.4 MB dimensions 391 128 allocate x2 0.4 MB dimensions 391 128 allocate legendre 5.0 MB dimensions 391 13 128 allocate al,bl (row) 0.1 MB dimensions 391 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 391 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 391 2 allocate phsc 0.0 MB dimensions 391 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1992.55 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 5977.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1594.04 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.05556 -0.05556 29 MATRIX SIZE 391 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7157800 -0.7436733 -0.6775947 -0.6771947 -0.5129183 -0.4908513 0.3685855 0.3692122 0.3878679 0.5021689 0.5573165 0.5576283 0.7099172 0.7187673 0.7189800 0.7605458 0.7820920 0.8155548 0.8177029 1.1029250 1.1033569 1.1485952 1.5494239 1.5662015 1.5721460 1.7549620 1.8481236 1.8528323 2.3731986 2.4198072 2.5600781 2.5909767 2.6123633 2.6535577 2.8807656 2.9781713 3.0005556 3.2762244 3.3031272 3.3707201 3.3946258 3.5069985 3.5612789 3.5790269 3.6319334 3.6453896 3.6467985 3.8079253 3.8685491 3.8691110 3.9083085 3.9924596 4.0811211 4.0918835 4.1006841 4.3052862 4.3531627 4.3775257 4.4281588 4.4810094 4.5797472 4.5996777 4.7027695 4.7465499 4.7978862 4.8942814 4.9439099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 394 2 allocate phsc 0.0 MB dimensions 394 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 6116.30 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1631.01 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.11111 -0.11111 30 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7152247 -0.7657926 -0.6820059 -0.6796128 -0.5031401 -0.4757470 0.3782056 0.3794880 0.4109405 0.4885875 0.5594039 0.5596919 0.7076059 0.7183135 0.7193854 0.7648221 0.7714988 0.8019093 0.8106821 1.1149131 1.1166716 1.1817759 1.5152274 1.5503815 1.5597372 1.7247392 1.8722044 1.8885990 2.3696836 2.4036235 2.5326559 2.5682586 2.6096062 2.6868431 2.8020351 2.9289342 2.9945952 3.2738870 3.2824211 3.4213326 3.4322987 3.4870080 3.5178508 3.5425916 3.6008172 3.6645736 3.6723563 3.6979292 3.8160205 3.8998612 3.9257815 3.9400453 4.1487052 4.1692255 4.1872355 4.3340233 4.3863374 4.4257699 4.5214118 4.5672217 4.6713023 4.6794714 4.7913488 4.8631850 4.8632470 4.9250563 4.9603737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 398 2 allocate phsc 0.0 MB dimensions 398 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 6304.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1681.19 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.16667 -0.16667 31 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7145781 -0.7866550 -0.6881529 -0.6820112 -0.5074797 -0.4458335 0.3895649 0.3909519 0.4365125 0.4776700 0.5598095 0.5613395 0.7052279 0.7164662 0.7194587 0.7587003 0.7728444 0.7880818 0.8048838 1.1232736 1.1293816 1.2175204 1.4847572 1.5347084 1.5466571 1.6892553 1.9064323 1.9387835 2.3253296 2.3806518 2.5201144 2.5545797 2.6120148 2.6608509 2.7959473 2.8629892 2.9913571 3.2176806 3.2613521 3.3948241 3.4360618 3.4725355 3.4977845 3.5629882 3.5950096 3.6488502 3.6957110 3.7516672 3.7790649 3.8693435 3.9462826 3.9503010 4.1900885 4.2562930 4.2724454 4.3759415 4.4330656 4.5031583 4.5938440 4.6547661 4.6763119 4.8179392 4.8763949 4.9035262 4.9384871 4.9748429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.22222 -0.22222 32 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7139180 -0.8046169 -0.6952223 -0.6841040 -0.5123738 -0.4167558 0.4010378 0.4023758 0.4578791 0.4737585 0.5575736 0.5637722 0.7030880 0.7130131 0.7192855 0.7432196 0.7755481 0.7867210 0.8015384 1.1271723 1.1385121 1.2494045 1.4602773 1.5210334 1.5380238 1.6555703 1.9504463 2.0006410 2.2920136 2.3344625 2.4554858 2.5707823 2.6097618 2.6186086 2.7816481 2.8185420 3.0149730 3.1712991 3.2354354 3.3464641 3.4075998 3.4483185 3.4498703 3.5845504 3.5919478 3.6675376 3.7627352 3.7769697 3.8100639 3.8820455 3.9829832 3.9848210 4.2136350 4.3400383 4.3590299 4.3775139 4.5108552 4.5780796 4.6060376 4.7386561 4.7506722 4.8146519 4.9611439 4.9639234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 2165.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.27778 -0.27778 33 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7133241 -0.8187770 -0.7022234 -0.6856500 -0.5163699 -0.3918693 0.4107679 0.4126185 0.4623834 0.4870839 0.5529713 0.5668663 0.7016774 0.7078230 0.7190454 0.7247790 0.7769353 0.7958856 0.8001423 1.1276280 1.1435920 1.2742096 1.4370321 1.5107245 1.5326067 1.6366700 2.0026040 2.0700852 2.2731262 2.2899503 2.3783582 2.5075691 2.6282268 2.6347962 2.6891862 2.8186348 3.0449510 3.1559449 3.2019843 3.3022343 3.3834463 3.4116831 3.4457474 3.5924771 3.6307018 3.6389598 3.7555793 3.7771622 3.8844199 4.0025181 4.0291863 4.0386301 4.2299857 4.3599671 4.3867511 4.4642462 4.5282237 4.6368580 4.6514187 4.7380881 4.8216776 4.8488025 4.9686669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 403 2 allocate phsc 0.0 MB dimensions 403 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 2181.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6545.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1745.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.33333 -0.33333 34 MATRIX SIZE 403 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7128684 -0.8285985 -0.7082305 -0.6864764 -0.5190110 -0.3734371 0.4175262 0.4206854 0.4640625 0.5010397 0.5465393 0.5703817 0.6988392 0.7012396 0.7123456 0.7188466 0.7812603 0.7990412 0.8051860 1.1262423 1.1460444 1.2940055 1.4117506 1.5044468 1.5221497 1.6418122 2.0586690 2.1353779 2.2585770 2.2719623 2.3117452 2.4298192 2.5872450 2.6445251 2.6637292 2.8210782 3.0326944 3.1536861 3.1706665 3.2664503 3.3713318 3.4530791 3.4576971 3.5933526 3.5948149 3.6788223 3.7132913 3.7758251 3.9646998 4.0463751 4.0839355 4.1568148 4.2372953 4.3400804 4.4069310 4.5224256 4.5351516 4.6780018 4.6794955 4.7094934 4.8949128 4.9084327 4.9694723 4.9959941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.38889 -0.38889 35 MATRIX SIZE 407 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7126067 -0.8337717 -0.7125074 -0.6864931 -0.5200722 -0.3631983 0.4210801 0.4257073 0.4672376 0.5085694 0.5392618 0.5739716 0.6897806 0.7018328 0.7074254 0.7187585 0.7865745 0.7966252 0.8112078 1.1238358 1.1479513 1.3103478 1.3894420 1.5023732 1.5112384 1.6556808 2.1106380 2.1527845 2.2503237 2.2923313 2.2962221 2.3627097 2.4896924 2.6605155 2.6792265 2.8315497 3.0030559 3.1473059 3.1514843 3.2403475 3.3738338 3.4781783 3.5379107 3.5649386 3.5829873 3.6799385 3.6967532 3.7763061 3.9845295 4.0692696 4.1275471 4.2254026 4.2508171 4.3486793 4.4310597 4.5170426 4.5270537 4.6940415 4.7007239 4.7074771 4.9093228 4.9136489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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 2133.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6400.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2133.33 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.00 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.44444 -0.44444 36 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7125707 -0.8341618 -0.7145594 -0.6856995 -0.5194567 -0.3621925 0.4214223 0.4268667 0.4706365 0.5091981 0.5324647 0.5773380 0.6881213 0.7033386 0.7056134 0.7188482 0.7910818 0.7923773 0.8121096 1.1208263 1.1504421 1.3138436 1.3861648 1.5045980 1.5072128 1.6581575 2.1144891 2.1487854 2.2382906 2.3118922 2.3308248 2.3779102 2.4049448 2.6819362 2.6827421 2.8235837 3.0013822 3.1345581 3.1579627 3.2248756 3.3910059 3.5010792 3.5299689 3.5609533 3.5795536 3.6702379 3.7099692 3.7823442 3.9718395 4.0652341 4.1152840 4.2531711 4.2839215 4.3619500 4.4606127 4.4766774 4.5234971 4.6398611 4.7133190 4.7201152 4.9114102 4.9571518 4.9967447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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)) : 0.020 3248.24 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2165.49 Mflops Seclr4(Backtransform (CPU)) : 0.010 254.53 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.50000 -0.50000 37 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127649 -0.8297934 -0.7141497 -0.6841845 -0.5171824 -0.3705718 0.4184447 0.4235210 0.4736647 0.5035361 0.5273788 0.5796373 0.6940307 0.7055560 0.7071922 0.7191088 0.7869152 0.7934455 0.8077749 1.1182151 1.1528858 1.3007194 1.4056304 1.5112786 1.5120246 1.6456519 2.0557775 2.1608454 2.2355040 2.3218136 2.3289180 2.4069867 2.4591531 2.6802904 2.7121474 2.7886455 3.0329550 3.1328854 3.1759858 3.2209275 3.4193364 3.4834560 3.5034660 3.5332796 3.5600108 3.7054899 3.7396469 3.7772426 3.9439659 4.0138695 4.0886231 4.2424361 4.2753185 4.3784655 4.4418440 4.4927440 4.5116127 4.5804150 4.6920023 4.7379437 4.9191323 4.9366208 4.9735752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.55556 -0.55556 38 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7131656 -0.8208486 -0.7112892 -0.6821179 -0.5133963 -0.3875671 0.4123930 0.4156683 0.4757789 0.4930687 0.5248634 0.5801436 0.6998152 0.7081889 0.7179523 0.7196408 0.7819847 0.7927997 0.8008885 1.1170869 1.1534267 1.2820694 1.4295629 1.5223523 1.5223884 1.6334278 1.9924685 2.1261779 2.2412537 2.3161460 2.3900472 2.4577202 2.5307386 2.6789312 2.7515722 2.7575670 3.0512176 3.1420426 3.2078385 3.2291970 3.4233342 3.4569842 3.4816001 3.5241480 3.5903785 3.7054011 3.7691961 3.7755920 3.9078343 3.9125055 4.0335415 4.1754632 4.2480923 4.3913660 4.4114914 4.4901289 4.5309168 4.5643939 4.6765742 4.7350176 4.8106523 4.8866671 4.9334960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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 6400.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1706.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.61111 -0.61111 39 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7137239 -0.8076817 -0.7062240 -0.6797355 -0.5084096 -0.4116392 0.4038977 0.4043157 0.4672211 0.4888278 0.5249921 0.5786540 0.7028699 0.7105957 0.7204065 0.7366628 0.7795900 0.7857975 0.7987999 1.1170761 1.1502163 1.2585112 1.4511811 1.5282774 1.5370811 1.6429652 1.9342903 2.0631490 2.2593450 2.3503754 2.4763103 2.4958970 2.5607135 2.6900885 2.7315161 2.8208228 3.0171671 3.1623148 3.2482978 3.2554192 3.4395298 3.4617720 3.4705337 3.5495395 3.6278266 3.6755411 3.7658691 3.7726713 3.8218795 3.8646284 3.9441950 4.1145911 4.2095764 4.3229134 4.3873289 4.4620224 4.5351064 4.5551665 4.6968516 4.7289309 4.7635431 4.7913678 4.8659882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2165.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.66667 -0.66667 40 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7143719 -0.7908609 -0.6994164 -0.6773188 -0.5027782 -0.4406690 0.3912435 0.3937243 0.4452326 0.4956437 0.5272131 0.5751764 0.7059065 0.7123643 0.7209692 0.7559034 0.7768470 0.7813741 0.8017698 1.1159350 1.1423996 1.2276604 1.4741401 1.5310619 1.5538189 1.6735137 1.8868210 1.9985443 2.2892471 2.4028775 2.5179278 2.5357202 2.5801054 2.6952175 2.7380888 2.8927987 2.9642097 3.1953810 3.2725353 3.3185690 3.4527652 3.4622863 3.5165999 3.5894605 3.6467371 3.6565994 3.6659468 3.7521281 3.8016791 3.8424961 3.8672233 4.0658994 4.1710901 4.2645803 4.3376674 4.4018139 4.4462395 4.5310361 4.6445628 4.6842751 4.7645947 4.8156559 4.8424519 4.8915042 4.9645477 4.9850539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 394 2 allocate phsc 0.0 MB dimensions 394 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2038.77 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.050 1631.01 Mflops Seclr4(Backtransform (CPU)) : 0.010 260.02 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.72222 -0.72222 41 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7150313 -0.7712684 -0.6915267 -0.6751609 -0.4978004 -0.4716326 0.3784124 0.3827327 0.4201046 0.5061119 0.5308475 0.5698184 0.7090614 0.7136418 0.7207771 0.7660790 0.7757518 0.7879046 0.8085436 1.1112559 1.1304406 1.1916451 1.5025827 1.5391199 1.5702636 1.7079983 1.8539492 1.9414131 2.3268942 2.4648567 2.4956888 2.5285909 2.6614870 2.6981267 2.7374858 2.9513589 2.9568836 3.2379913 3.2885054 3.3849114 3.4419526 3.4606315 3.5475078 3.5894383 3.6065606 3.6954882 3.6963446 3.7108853 3.7641953 3.8240875 3.8490308 4.0294179 4.1380072 4.2362508 4.2799168 4.3120993 4.3431082 4.4885843 4.5757822 4.5947932 4.6784820 4.7511827 4.8274192 4.8982603 4.9308448 4.9362024 4.9694893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 393 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 393 2 allocate phsc 0.0 MB dimensions 393 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 6069.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1618.63 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.77778 -0.77778 42 MATRIX SIZE 393 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7156225 -0.7503343 -0.6834319 -0.6735340 -0.5078292 -0.4881573 0.3675315 0.3718876 0.3967665 0.5181515 0.5353025 0.5626754 0.7118951 0.7146388 0.7197249 0.7616748 0.7886258 0.7980603 0.8163670 1.1031126 1.1160191 1.1562152 1.5339098 1.5541930 1.5839252 1.7341791 1.8387916 1.8949818 2.3541531 2.4587085 2.5287457 2.5331177 2.6685018 2.6837697 2.8079053 2.9742123 3.0013915 3.2667299 3.2711271 3.4044647 3.4111180 3.4911924 3.5282355 3.6055705 3.6065214 3.7164103 3.7394990 3.7705010 3.7752356 3.7968893 3.8403919 3.9919613 4.1047942 4.2139707 4.2280164 4.2471633 4.2522768 4.4371477 4.4940160 4.5212388 4.6039891 4.6224720 4.7329877 4.7698562 4.8386630 4.9001950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 385 2 allocate phsc 0.0 MB dimensions 385 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)) : 0.020 2853.33 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1902.22 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.00000 0.00000 43 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7154634 -0.7565829 -0.6795413 -0.6795413 -0.4962060 -0.4929528 0.3769261 0.3769261 0.3983807 0.4829688 0.5633410 0.5633410 0.7072614 0.7201295 0.7201295 0.7634852 0.7705147 0.8142459 0.8142459 1.1053241 1.1116332 1.1696824 1.5410627 1.5531400 1.5531400 1.7611521 1.8530191 1.8530191 2.3769166 2.4096359 2.5718091 2.5993395 2.5993395 2.6108911 2.8885191 2.9565780 2.9565780 3.3384153 3.3384153 3.3783476 3.3973750 3.4762887 3.5278237 3.5278237 3.5632494 3.6194583 3.6555457 3.8565637 3.8828698 3.8929218 3.8929218 4.0227886 4.0227886 4.1046888 4.1247391 4.3625260 4.3625260 4.4362527 4.4893470 4.4991515 4.6024186 4.6024186 4.7722243 4.8450320 4.8450320 4.8975093 4.9209671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 390 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 390 128 allocate hpanel 0.4 MB dimensions 390 128 allocate spanelus 0.4 MB dimensions 390 128 allocate slen 0.4 MB dimensions 390 128 allocate x2 0.4 MB dimensions 390 128 allocate legendre 5.0 MB dimensions 390 13 128 allocate al,bl (row) 0.1 MB dimensions 390 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 390 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 390 2 allocate phsc 0.0 MB dimensions 390 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1977.30 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 5931.90 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 1977.30 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.05556 -0.05556 44 MATRIX SIZE 390 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7149843 -0.7734260 -0.6835615 -0.6821485 -0.4996984 -0.4693804 0.3868069 0.3872238 0.4172722 0.4649106 0.5674638 0.5677115 0.7046407 0.7205614 0.7209020 0.7608641 0.7682250 0.8050785 0.8080706 1.1097910 1.1243758 1.1994386 1.5109308 1.5384064 1.5421995 1.7522868 1.8677222 1.8739605 2.3296684 2.4231817 2.5541895 2.5732613 2.5927115 2.6450773 2.8416940 2.9198496 2.9595350 3.2995035 3.3242805 3.4120834 3.4198669 3.4580263 3.4974787 3.5181675 3.5704183 3.5881120 3.6896382 3.7683538 3.8439904 3.9252176 3.9366988 4.0111967 4.0519989 4.1676329 4.1822916 4.3989948 4.4108969 4.4244241 4.5688703 4.5727659 4.6450827 4.6591472 4.7711692 4.9235894 4.9444579 4.9520992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 395 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 395 2 allocate phsc 0.0 MB dimensions 395 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 6162.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1643.46 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.11111 -0.11111 45 MATRIX SIZE 395 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7144001 -0.7902996 -0.6910961 -0.6846955 -0.5010506 -0.4444700 0.3978438 0.3989595 0.4399743 0.4507187 0.5691911 0.5714127 0.7021986 0.7193183 0.7211314 0.7543221 0.7741247 0.7905896 0.8019311 1.1137135 1.1375282 1.2340627 1.4773568 1.5238428 1.5328059 1.7306717 1.8923365 1.9149831 2.2865395 2.3893762 2.4978626 2.5929273 2.5938766 2.6765007 2.8033389 2.8685505 2.9883575 3.1965203 3.2756494 3.3991228 3.4067700 3.4879595 3.4941975 3.5588092 3.5795330 3.6052152 3.6805256 3.7687671 3.8027676 3.9538476 3.9619587 4.0016896 4.1178786 4.2121049 4.2685276 4.3743163 4.4642897 4.4742795 4.5690218 4.6707682 4.6970055 4.7613386 4.8898798 4.9318588 4.9905188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 2214.34 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.16667 -0.16667 46 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7137808 -0.8051173 -0.7014206 -0.6868809 -0.5006985 -0.4202605 0.4080168 0.4109431 0.4396874 0.4656915 0.5676894 0.5752510 0.7002283 0.7158528 0.7208204 0.7493867 0.7688335 0.7879600 0.7974460 1.1154065 1.1481383 1.2673063 1.4476603 1.5111311 1.5284678 1.7028529 1.9270686 1.9708838 2.2533649 2.3362351 2.4303219 2.5991225 2.6073389 2.6451955 2.8027416 2.8423003 3.0335492 3.1098516 3.2170480 3.3575348 3.3734403 3.4831009 3.5042247 3.5461913 3.5903717 3.6366582 3.7244012 3.7800462 3.8863801 3.9518865 3.9847579 4.0018464 4.1822133 4.2773488 4.2915733 4.3714306 4.5184208 4.5445696 4.5756648 4.7402977 4.7721388 4.8798067 4.9066610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.22222 -0.22222 47 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7132013 -0.8168003 -0.7128452 -0.6884538 -0.4992674 -0.3988378 0.4134708 0.4220943 0.4390985 0.4868255 0.5626350 0.5796929 0.6991793 0.7103276 0.7203143 0.7374233 0.7625087 0.7946797 0.7980252 1.1152702 1.1550244 1.2926972 1.4236306 1.5015167 1.5309577 1.6781464 1.9714737 2.0366014 2.2336565 2.2812514 2.3594094 2.5410781 2.6105979 2.6580523 2.7236422 2.8871171 3.0547438 3.1009256 3.1596737 3.3034780 3.3507013 3.4336803 3.4896990 3.5912518 3.6058429 3.6494258 3.7519352 3.8534365 3.9096663 4.0068670 4.0156552 4.0339317 4.2285468 4.2337897 4.3978017 4.4138174 4.4933999 4.6019576 4.6615338 4.7544148 4.8040461 4.9084425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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)) : 0.020 3420.90 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1824.48 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.27778 -0.27778 48 MATRIX SIZE 409 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127316 -0.8248032 -0.7236304 -0.6892391 -0.4971988 -0.3822796 0.4153575 0.4314541 0.4441795 0.5028865 0.5543868 0.5847520 0.6993579 0.7025295 0.7198410 0.7225855 0.7650809 0.7922637 0.8085268 1.1143837 1.1589402 1.3076012 1.4063160 1.4956005 1.5326895 1.6676470 2.0234186 2.1042043 2.2298425 2.2318152 2.2958061 2.4578865 2.6202652 2.6411518 2.6785497 2.9135870 3.0294360 3.1090798 3.1472053 3.2584356 3.3365705 3.4252058 3.5045848 3.6029888 3.6223055 3.6601277 3.7786712 3.8692173 3.9241407 4.0273108 4.0560949 4.1446071 4.2282581 4.2349694 4.4221843 4.4931755 4.5128838 4.6159068 4.6825866 4.7478332 4.8757478 4.9437776 4.9838919 4.9934618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.33333 49 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7124289 -0.8289141 -0.7323398 -0.6891517 -0.4946948 -0.3724117 0.4182215 0.4381488 0.4485050 0.5124271 0.5441119 0.5901010 0.6937979 0.7006297 0.7138815 0.7196386 0.7700935 0.7888871 0.8162349 1.1128617 1.1615778 1.3140830 1.3972769 1.4935358 1.5274821 1.6721307 2.0782441 2.1317557 2.2240352 2.2443680 2.2479117 2.3890780 2.5360568 2.6520934 2.6896945 2.9337471 3.0218428 3.0685415 3.1384277 3.2258189 3.3349004 3.4983359 3.5261229 3.5817010 3.6335370 3.6754869 3.7988863 3.8402498 3.9360125 4.0450050 4.0785451 4.1947467 4.2352316 4.2759324 4.4322171 4.5185989 4.5834560 4.6041185 4.6544920 4.7981346 4.8792155 4.9141670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.38889 -0.38889 50 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7123302 -0.8291720 -0.7378957 -0.6882025 -0.4918254 -0.3704990 0.4222236 0.4411678 0.4503330 0.5150772 0.5334951 0.5949584 0.6897034 0.7027421 0.7102302 0.7197764 0.7751511 0.7839400 0.8189178 1.1100341 1.1640310 1.3160077 1.3962570 1.4954599 1.5227538 1.6759931 2.0873034 2.1291664 2.2174159 2.2753344 2.2788253 2.3647200 2.4408457 2.6797752 2.6913334 2.9301111 3.0403195 3.0403586 3.1242812 3.2058248 3.3441860 3.5476344 3.5530714 3.5754224 3.6309159 3.6689398 3.8127028 3.8326074 3.9222620 4.0359663 4.0783453 4.1861084 4.2735233 4.3313986 4.4378223 4.5291028 4.5606975 4.5971101 4.6554266 4.8107333 4.8994710 4.9138004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.44444 -0.44444 51 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7124477 -0.8258237 -0.7395512 -0.6864980 -0.4886537 -0.3769780 0.4242848 0.4393048 0.4521296 0.5111912 0.5246908 0.5980343 0.6921472 0.7052756 0.7110283 0.7203650 0.7780218 0.7788972 0.8158663 1.1064564 1.1659381 1.3149314 1.4009431 1.5016236 1.5254939 1.6695075 2.0260522 2.1695012 2.2034946 2.3119621 2.3288905 2.3539653 2.4114615 2.6867429 2.7150052 2.8958533 3.0265876 3.0808578 3.1335788 3.1980721 3.3600171 3.5145106 3.5434726 3.5841670 3.6129679 3.6941918 3.8183895 3.8458441 3.9066846 4.0317749 4.0381425 4.1954165 4.2592455 4.3802067 4.4441894 4.4916296 4.5195572 4.5706777 4.6770371 4.7698163 4.8721696 4.9351233 4.9650381 4.9825935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 403 2 allocate phsc 0.0 MB dimensions 403 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)) : 0.020 3272.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2181.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.50000 52 MATRIX SIZE 403 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127666 -0.8192727 -0.7368920 -0.6842291 -0.4853377 -0.3913384 0.4213651 0.4318173 0.4573486 0.5011400 0.5195722 0.5983181 0.6964607 0.7078876 0.7196747 0.7214907 0.7727107 0.7809364 0.8083177 1.1043733 1.1658669 1.3079609 1.4100268 1.5120479 1.5323821 1.6614865 1.9632194 2.1780002 2.2027270 2.3036757 2.3618767 2.3827789 2.4835278 2.6777556 2.7599411 2.8542987 3.0294359 3.1034852 3.1661319 3.2024773 3.3769663 3.4446446 3.5504301 3.5861974 3.6178506 3.6897111 3.7976121 3.8653506 3.8971890 3.9379374 4.0476794 4.1948249 4.2138193 4.4201100 4.4322903 4.4747541 4.4946146 4.5301910 4.6868244 4.7442634 4.7527101 4.9337652 4.9359269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 2214.34 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.55556 -0.55556 53 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7132485 -0.8100102 -0.7299009 -0.6816557 -0.4822255 -0.4121639 0.4143448 0.4196157 0.4657687 0.4855105 0.5185859 0.5955055 0.6993642 0.7099923 0.7228109 0.7357014 0.7699694 0.7813224 0.7995816 1.1054044 1.1623793 1.2903621 1.4249238 1.5260330 1.5334435 1.6681241 1.9076723 2.1267273 2.2149757 2.3240687 2.4287724 2.4327596 2.5498500 2.6649252 2.8148838 2.8156938 3.0518299 3.0734100 3.2100025 3.2182786 3.3895966 3.4509084 3.5573907 3.5714735 3.6503125 3.6724361 3.7459643 3.7981212 3.8837818 3.8987940 4.0158141 4.1627295 4.1790228 4.3574483 4.4245370 4.4866189 4.4875607 4.5287198 4.6875541 4.6995797 4.7454055 4.8504268 4.8975634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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 6400.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1706.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.61111 -0.61111 54 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7138344 -0.7985429 -0.7190816 -0.6790816 -0.4800758 -0.4371114 0.4049922 0.4050634 0.4634244 0.4785420 0.5208234 0.5896798 0.7022969 0.7114841 0.7234335 0.7526452 0.7715669 0.7785497 0.7959919 1.1087171 1.1548647 1.2613116 1.4469388 1.5293830 1.5419389 1.6880219 1.8671942 2.0585199 2.2405612 2.3747185 2.4623720 2.5084979 2.5984608 2.6546090 2.7775925 2.8728682 3.0078114 3.0982976 3.2436765 3.2743439 3.3986894 3.5259195 3.5267771 3.5942290 3.6673422 3.6683949 3.6843395 3.6848215 3.8596352 3.8976910 3.9328179 4.1204059 4.1591981 4.3068504 4.3953921 4.4150658 4.4475527 4.5540022 4.7114175 4.7193849 4.7592680 4.7717370 4.8337075 4.9399622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 401 2 allocate phsc 0.0 MB dimensions 401 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 6448.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1432.92 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 -0.66667 55 MATRIX SIZE 401 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7144536 -0.7853994 -0.7056106 -0.6768216 -0.4817967 -0.4612736 0.3906701 0.3941819 0.4413487 0.4913645 0.5251694 0.5810035 0.7056157 0.7126039 0.7226514 0.7654416 0.7724509 0.7779267 0.8011332 1.1114814 1.1437629 1.2259743 1.4747008 1.5291778 1.5574853 1.7041321 1.8494185 1.9950396 2.2787703 2.4299902 2.4888733 2.5361320 2.6450978 2.6673441 2.7331237 2.9221331 2.9631092 3.1689625 3.2724056 3.3471342 3.4132088 3.4868233 3.5820671 3.5990853 3.6004947 3.6578888 3.6853379 3.6946467 3.8287424 3.8299993 3.8782323 4.0788457 4.1443554 4.2900590 4.3331442 4.3506970 4.3796820 4.5469886 4.6380080 4.6661717 4.7897449 4.8043505 4.8062761 4.8684095 4.9391134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 397 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 397 128 allocate hpanel 0.4 MB dimensions 397 128 allocate spanelus 0.4 MB dimensions 397 128 allocate slen 0.4 MB dimensions 397 128 allocate x2 0.4 MB dimensions 397 128 allocate legendre 5.0 MB dimensions 397 13 128 allocate al,bl (row) 0.1 MB dimensions 397 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 397 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 397 2 allocate phsc 0.0 MB dimensions 397 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 2085.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.050 1668.55 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.00000 0.00000 56 MATRIX SIZE 397 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7145865 -0.7860315 -0.6849522 -0.6849522 -0.5057868 -0.4491181 0.3977513 0.3977513 0.4312543 0.4425365 0.5737421 0.5737421 0.7017702 0.7219810 0.7219810 0.7516562 0.7731160 0.8023139 0.8023139 1.1053238 1.1365692 1.2275216 1.4921466 1.5248752 1.5248752 1.7709696 1.8726881 1.8726881 2.2842069 2.4087019 2.5816604 2.5816604 2.5971887 2.6005471 2.8962481 2.8962481 2.8987612 3.3113991 3.3113991 3.3866633 3.3882859 3.4173781 3.5307636 3.5307636 3.5424487 3.5666092 3.7322685 3.7797437 3.8680800 3.9485714 3.9485714 4.0079658 4.0079658 4.2061838 4.2411654 4.3750412 4.4383995 4.4383995 4.5863499 4.6688103 4.6848607 4.6848607 4.7486350 4.9706495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 395 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 395 2 allocate phsc 0.0 MB dimensions 395 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 2054.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6162.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1643.46 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.05556 -0.05556 57 MATRIX SIZE 395 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7140785 -0.7995979 -0.6902402 -0.6876800 -0.5080107 -0.4280405 0.4088798 0.4099356 0.4243665 0.4507878 0.5774857 0.5784897 0.6991706 0.7216715 0.7223496 0.7455535 0.7798526 0.7924806 0.7959205 1.1021677 1.1501293 1.2621157 1.4609595 1.5114867 1.5146612 1.7709643 1.8872268 1.8957248 2.2413374 2.3583944 2.5251223 2.5783126 2.6165985 2.6634904 2.8436023 2.8594788 2.9543139 3.2116241 3.2500259 3.3584590 3.4102492 3.4114127 3.5346352 3.5490376 3.5846402 3.5895952 3.7210039 3.8022957 3.8444877 3.9645671 4.0006002 4.0269013 4.0380401 4.2569947 4.2705180 4.2959545 4.4873761 4.4913307 4.6584578 4.6751536 4.7317843 4.7644785 4.8556734 4.9764239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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 2133.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6400.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2133.33 Mflops Seclr4(Backtransform (CPU)) : 0.010 256.00 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.11111 -0.11111 58 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7135216 -0.8115155 -0.7007526 -0.6900101 -0.5046447 -0.4089597 0.4049643 0.4226082 0.4264967 0.4721596 0.5774483 0.5829092 0.6972097 0.7184514 0.7219003 0.7436656 0.7738029 0.7907492 0.7914952 1.1001482 1.1620116 1.2964859 1.4285041 1.4997736 1.5123974 1.7541583 1.9118769 1.9402642 2.2072685 2.2980404 2.4554893 2.5821912 2.6243755 2.6867336 2.8101955 2.8606798 3.0037280 3.1141961 3.1831483 3.3332775 3.3729550 3.4564431 3.5143458 3.5667940 3.5871563 3.6253619 3.7197345 3.8200952 3.9035757 3.9894009 4.0364096 4.0824509 4.0841991 4.1865247 4.2734265 4.3534012 4.5513625 4.5704565 4.6089319 4.7540651 4.8129534 4.8387882 4.9677106 4.9960763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 2230.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.16667 -0.16667 59 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7129829 -0.8203878 -0.7149912 -0.6916760 -0.4972681 -0.3931677 0.3957922 0.4346994 0.4387251 0.4919500 0.5727288 0.5877509 0.6964028 0.7128364 0.7209640 0.7447574 0.7548438 0.7870749 0.8026573 1.0992553 1.1704594 1.3209029 1.4023003 1.4908648 1.5212491 1.7311696 1.9469757 1.9955927 2.1858031 2.2388655 2.3856150 2.5779838 2.5926492 2.6875037 2.7485412 2.9343276 3.0083919 3.1060553 3.1187150 3.3122890 3.3164429 3.4900986 3.5077231 3.5115729 3.6249865 3.6585093 3.7381551 3.8463430 3.9923477 4.0335194 4.0428643 4.1134752 4.1176893 4.1761802 4.3138093 4.3998221 4.5463760 4.6147010 4.6541606 4.7903446 4.7927053 4.9613415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 2263.91 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.22222 -0.22222 60 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7125275 -0.8255361 -0.7304693 -0.6924928 -0.4880689 -0.3818196 0.3921137 0.4453233 0.4486354 0.5076785 0.5634096 0.5934264 0.6970748 0.7056610 0.7201133 0.7352552 0.7496533 0.7840101 0.8142677 1.0995212 1.1755189 1.3270286 1.3891279 1.4852783 1.5386097 1.7115049 1.9918660 2.0496578 2.1790613 2.1896177 2.3224503 2.4985889 2.6075856 2.6774387 2.6976134 2.9523091 3.0207349 3.0596624 3.1808680 3.2625960 3.2973376 3.4298680 3.5220921 3.5556992 3.6722895 3.6880386 3.7181052 3.8740778 3.9972759 4.0373513 4.0992352 4.1474668 4.1639787 4.2273005 4.3732520 4.4011790 4.5285595 4.6376661 4.6699502 4.7945253 4.8495624 4.9683922 4.9757214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.27778 -0.27778 61 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7122106 -0.8267791 -0.7449051 -0.6923721 -0.4786459 -0.3760752 0.3943633 0.4536840 0.4536944 0.5178534 0.5505886 0.5998918 0.6977761 0.6990231 0.7197322 0.7231365 0.7536628 0.7803056 0.8234369 1.1001047 1.1784015 1.3206860 1.3875885 1.4831339 1.5539370 1.7019086 2.0441209 2.0678306 2.1787206 2.1882713 2.2726976 2.4255350 2.5804042 2.6462611 2.6991738 2.9447054 3.0084476 3.0626186 3.2136925 3.2209754 3.2933871 3.4509068 3.5418266 3.5879328 3.6823862 3.7127785 3.7230540 3.8671357 3.9815892 4.0311995 4.1128025 4.1826444 4.2295545 4.2452707 4.3744842 4.4898776 4.5532741 4.6192542 4.6348416 4.8417977 4.8711144 4.9317074 4.9685433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.33333 -0.33333 62 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7120710 -0.8244431 -0.7563668 -0.6913286 -0.4698964 -0.3768797 0.4017297 0.4531660 0.4588333 0.5218869 0.5361590 0.6062432 0.6924828 0.7017754 0.7170666 0.7200128 0.7578241 0.7753059 0.8277216 1.0993136 1.1801216 1.3165347 1.3887880 1.4846037 1.5613010 1.6996342 2.0321878 2.0993002 2.1990928 2.2141292 2.2561659 2.3837001 2.4948642 2.6759226 2.6927437 2.9442778 2.9672410 3.1083349 3.1848248 3.1938051 3.3000584 3.5221003 3.5677512 3.6057197 3.6608626 3.7273688 3.7291217 3.8889760 3.9674090 3.9930081 4.1049858 4.1459525 4.2707228 4.2874693 4.4234617 4.4851988 4.5971816 4.6219784 4.6312857 4.8232471 4.8295736 4.9678680 4.9735888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.38889 -0.38889 63 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7121256 -0.8195624 -0.7629364 -0.6894780 -0.4623276 -0.3846034 0.4124353 0.4485026 0.4590093 0.5199175 0.5231294 0.6106290 0.6922016 0.7047952 0.7165955 0.7210541 0.7612242 0.7696022 0.8259459 1.0967376 1.1805957 1.3195255 1.3893187 1.4900392 1.5633394 1.6961220 1.9806483 2.1526606 2.1886323 2.2543575 2.2873703 2.3935482 2.4063011 2.6842066 2.7174953 2.9373374 2.9389127 3.1563860 3.1615150 3.1806350 3.3090004 3.5159760 3.5851227 3.5970140 3.6611563 3.7270816 3.7564558 3.9328169 3.9621522 3.9671124 4.0584430 4.1265611 4.2911554 4.3011200 4.4264547 4.4650393 4.5941222 4.6142007 4.6612070 4.7770721 4.8278903 4.8851982 4.9817659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 2263.91 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 -0.44444 64 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7123679 -0.8139741 -0.7624867 -0.6870281 -0.4564902 -0.3986627 0.4227843 0.4437552 0.4519903 0.5123190 0.5151736 0.6114323 0.6945198 0.7073477 0.7227971 0.7232515 0.7636098 0.7646414 0.8188408 1.0945988 1.1788711 1.3242218 1.3908283 1.4995784 1.5597567 1.6931186 1.9274604 2.1810648 2.1994824 2.2884870 2.3294084 2.3398800 2.4439602 2.6756840 2.7667337 2.9185552 2.9282465 3.1492669 3.1804110 3.1983224 3.3185076 3.4541369 3.5760840 3.6252158 3.6423218 3.7132008 3.7763787 3.9299453 3.9573431 3.9972986 3.9983828 4.1295999 4.2633484 4.3284560 4.3809926 4.4974911 4.5428990 4.6157540 4.6590436 4.7114087 4.7388535 4.9327645 4.9560679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 2214.34 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.50000 65 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127678 -0.8091251 -0.7538208 -0.6842581 -0.4538867 -0.4167490 0.4232821 0.4382483 0.4487954 0.4995210 0.5134381 0.6081553 0.6966991 0.7092549 0.7245643 0.7359438 0.7624385 0.7662278 0.8087602 1.0956936 1.1740236 1.3180516 1.3999586 1.5125738 1.5489728 1.6964899 1.8834882 2.1863757 2.1947692 2.2850628 2.3684913 2.3848598 2.5060433 2.6648048 2.8150940 2.8889077 2.9464032 3.1388577 3.1915833 3.1921975 3.3303893 3.4615681 3.5625343 3.6426087 3.6439113 3.6937855 3.7374964 3.8233994 3.9457417 3.9786583 4.0388796 4.1410448 4.2223238 4.3398309 4.3623206 4.5179175 4.5226273 4.5733278 4.6242628 4.6678811 4.7497111 4.9078659 4.9102164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 397 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 397 128 allocate hpanel 0.4 MB dimensions 397 128 allocate spanelus 0.4 MB dimensions 397 128 allocate slen 0.4 MB dimensions 397 128 allocate x2 0.4 MB dimensions 397 128 allocate legendre 5.0 MB dimensions 397 13 128 allocate al,bl (row) 0.1 MB dimensions 397 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 397 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 397 2 allocate phsc 0.0 MB dimensions 397 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 2085.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6257.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1668.55 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.55556 -0.55556 66 MATRIX SIZE 397 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7132773 -0.8044355 -0.7383583 -0.6814962 -0.4603100 -0.4316611 0.4153322 0.4214656 0.4622930 0.4826443 0.5159341 0.6008318 0.6991517 0.7105516 0.7249051 0.7473290 0.7647419 0.7722515 0.7991466 1.1009214 1.1658238 1.2947432 1.4201104 1.5274307 1.5366965 1.6980560 1.8617087 2.1270439 2.2060522 2.3300838 2.4143165 2.4483862 2.5675210 2.6487328 2.8432398 2.8492353 3.0064870 3.0690630 3.2142453 3.2244168 3.3530410 3.5301795 3.5503639 3.6146859 3.6581934 3.6844379 3.6868362 3.7229498 3.9103070 3.9451564 4.0124149 4.1507524 4.1769132 4.3165362 4.3906458 4.4610082 4.5068791 4.5496072 4.6445725 4.7086174 4.7936991 4.8154412 4.8368315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 401 2 allocate phsc 0.0 MB dimensions 401 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 2149.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6448.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2149.37 Mflops Seclr4(Backtransform (CPU)) : 0.010 253.26 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.00000 0.00000 67 MATRIX SIZE 401 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7136519 -0.8109506 -0.6905990 -0.6905990 -0.5155302 -0.4078898 0.4007783 0.4227215 0.4227215 0.4661543 0.5834806 0.5834806 0.6963538 0.7225831 0.7225831 0.7383477 0.7877418 0.7891108 0.7891108 1.0914007 1.1645210 1.2988406 1.4347547 1.4992189 1.4992189 1.8008758 1.8912088 1.8912088 2.1974040 2.2970926 2.5713779 2.5713779 2.5891746 2.6971145 2.8371242 2.8371242 2.9733279 3.1971931 3.1971931 3.3058593 3.3505642 3.4162915 3.5245055 3.5298446 3.6493469 3.6493469 3.7245771 3.8591422 3.8919587 3.9502874 3.9502874 4.0649168 4.0649168 4.1641949 4.2938109 4.3662801 4.5261803 4.5261803 4.6826857 4.7527785 4.7527785 4.8206479 4.8561166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 396 2 allocate phsc 0.0 MB dimensions 396 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 6209.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1655.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.05556 -0.05556 68 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7131715 -0.8212284 -0.6967825 -0.6931070 -0.5161881 -0.3899492 0.3826958 0.4361287 0.4366649 0.4839742 0.5856164 0.5875587 0.6942078 0.7202107 0.7216048 0.7352621 0.7789692 0.7835057 0.7979995 1.0837930 1.1777621 1.3369709 1.4032652 1.4884612 1.4935713 1.8037363 1.9049875 1.9157627 2.1612681 2.2307113 2.5163258 2.5722076 2.6159911 2.7359631 2.8033420 2.8362141 3.0186032 3.1231642 3.1375808 3.2854706 3.3572058 3.3957154 3.5060566 3.5282107 3.6565311 3.7084082 3.7409336 3.8884530 3.9352609 3.9717725 3.9873625 4.0577534 4.1088303 4.1110132 4.3383771 4.3896608 4.5783739 4.5843061 4.7148270 4.7674837 4.7873929 4.8474344 4.9457973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.11111 -0.11111 69 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7126952 -0.8285748 -0.7096246 -0.6949187 -0.5088644 -0.3764623 0.3704092 0.4490965 0.4503622 0.5010392 0.5823058 0.5917171 0.6933807 0.7146571 0.7198773 0.7356625 0.7638614 0.7795970 0.8100959 1.0805497 1.1877008 1.3576401 1.3794427 1.4802304 1.5059438 1.7869691 1.9294596 1.9579695 2.1371014 2.1708951 2.4471965 2.5805490 2.6031687 2.7229942 2.7586315 2.9117651 3.0130683 3.0779769 3.1226529 3.2700511 3.3463276 3.4004843 3.4980418 3.5340720 3.5896635 3.7520365 3.7930985 3.8720749 3.9839973 3.9960474 4.0558241 4.0675570 4.1431151 4.1665187 4.3681999 4.3805465 4.6144442 4.6391123 4.6590646 4.7842188 4.8352652 4.9105112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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)) : 0.020 3346.17 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2230.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 259.62 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.16667 -0.16667 70 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7122807 -0.8319844 -0.7267810 -0.6958331 -0.4959439 -0.3685998 0.3648966 0.4607857 0.4612605 0.5150122 0.5729992 0.5968245 0.6944317 0.7078949 0.7183346 0.7363244 0.7486934 0.7765415 0.8225021 1.0814630 1.1937241 1.3379030 1.3832720 1.4749658 1.5383465 1.7649669 1.9650660 1.9935925 2.1270412 2.1310776 2.3806932 2.5403095 2.5960178 2.7036316 2.7168982 2.9247510 3.0208913 3.0653524 3.1855840 3.2578735 3.2862462 3.4602550 3.4864207 3.5059910 3.5947512 3.7837993 3.7871138 3.8193168 4.0142353 4.0456751 4.1357298 4.1451382 4.1748889 4.2372432 4.3564169 4.3641574 4.5497342 4.6600198 4.6838848 4.8227553 4.8341302 4.9555126 4.9977826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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)) : 0.020 3346.17 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.22222 -0.22222 71 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7119780 -0.8309605 -0.7452904 -0.6957514 -0.4803874 -0.3671090 0.3664352 0.4667217 0.4705600 0.5245110 0.5584795 0.6033539 0.6971317 0.7008078 0.7175926 0.7311383 0.7430253 0.7730875 0.8326483 1.0847845 1.1965199 1.3191298 1.3833325 1.4727254 1.5770647 1.7450920 1.9927724 2.0110491 2.1316129 2.1343613 2.3235392 2.4671504 2.6077910 2.6501512 2.7036413 2.9219275 2.9678624 3.1292150 3.2332917 3.2484319 3.2807333 3.4361384 3.5256325 3.5302637 3.6263173 3.7445227 3.7717675 3.8168561 4.0298725 4.0753560 4.1633829 4.1940628 4.2272751 4.2972986 4.3051967 4.3912972 4.5542705 4.6236993 4.6754653 4.8446609 4.8902635 4.9220056 4.9780821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 2247.30 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.27778 -0.27778 72 MATRIX SIZE 407 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7118242 -0.8253928 -0.7628193 -0.6946838 -0.4643767 -0.3724176 0.3745460 0.4655940 0.4778068 0.5288892 0.5406146 0.6106944 0.6953389 0.7006830 0.7180131 0.7245866 0.7439373 0.7686277 0.8379721 1.0876840 1.1969782 1.3116417 1.3797327 1.4737024 1.6061851 1.7313835 1.9615871 2.0650349 2.1503797 2.1641098 2.2836260 2.4135822 2.5504122 2.6668002 2.6844870 2.9204640 2.9312448 3.1758273 3.1953256 3.2402954 3.3203372 3.4673499 3.5531145 3.5974195 3.6360430 3.6942340 3.7723826 3.8389917 3.9914382 4.0865666 4.1374634 4.1391402 4.2767869 4.3449916 4.3457423 4.4156370 4.5846335 4.6177891 4.6818615 4.8115723 4.8171040 4.9353809 4.9856595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1498.20 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.33333 -0.33333 73 MATRIX SIZE 407 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7118377 -0.8157573 -0.7774559 -0.6927479 -0.4492754 -0.3845423 0.3879374 0.4591220 0.4809515 0.5226103 0.5281401 0.6166467 0.6934683 0.7040733 0.7197220 0.7231093 0.7450586 0.7636892 0.8370693 1.0884019 1.1952914 1.3163726 1.3755709 1.4783492 1.6152524 1.7249362 1.9242506 2.1230987 2.1782407 2.1819984 2.2754606 2.3979178 2.4702995 2.6699683 2.7126169 2.8807686 2.9372588 3.1737674 3.2192069 3.2322937 3.3074959 3.4944313 3.5842904 3.6127925 3.6403712 3.6916715 3.8236028 3.8493433 3.9604471 4.0536293 4.0832466 4.1104433 4.2926698 4.3578192 4.3641904 4.4268148 4.5967277 4.6515930 4.7387103 4.7522912 4.7571218 4.8347164 4.9711494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 411 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 411 2 allocate phsc 0.0 MB dimensions 411 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 6942.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1542.81 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.38889 -0.38889 74 MATRIX SIZE 411 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7120170 -0.8054663 -0.7851227 -0.6901593 -0.4359399 -0.4029623 0.4045750 0.4500625 0.4749478 0.5112764 0.5225864 0.6187775 0.6940096 0.7066230 0.7223260 0.7278166 0.7462400 0.7597217 0.8304033 1.0882125 1.1910333 1.3276882 1.3738500 1.4869162 1.6015990 1.7237268 1.8912226 2.1739019 2.1808972 2.2220088 2.2982668 2.3906358 2.4193271 2.6645299 2.7723271 2.8511871 2.9343159 3.1674017 3.2148166 3.2529504 3.3054961 3.4522847 3.5480756 3.6145305 3.6541747 3.7552619 3.8444063 3.9045418 3.9558246 3.9615796 4.0760680 4.0985666 4.2886805 4.3091514 4.3435670 4.4959944 4.5983237 4.6059407 4.6928947 4.7147303 4.7639692 4.8510965 4.9438254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 2247.30 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 -0.44444 75 MATRIX SIZE 407 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7123401 -0.8055942 -0.7747095 -0.6872134 -0.4273036 -0.4242494 0.4208624 0.4422849 0.4581944 0.5100993 0.5127032 0.6159967 0.6950646 0.7082416 0.7244977 0.7345140 0.7518746 0.7587992 0.8200233 1.0899888 1.1838636 1.3318921 1.3809109 1.4988342 1.5745606 1.7173577 1.8749045 2.1735897 2.2349086 2.2447460 2.3374455 2.3391221 2.4595949 2.6652450 2.8204605 2.8589002 2.9225713 3.1743404 3.1969424 3.2249951 3.3001751 3.4507445 3.5260254 3.6377723 3.6604126 3.7459263 3.8056053 3.8571859 3.9742481 3.9947174 4.0522095 4.1053145 4.2902797 4.3020366 4.3060940 4.5265567 4.5822717 4.6167167 4.6178423 4.6632451 4.7232788 4.9203963 4.9530998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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 6841.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1824.48 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.00000 0.00000 76 MATRIX SIZE 409 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7127726 -0.8307700 -0.6958056 -0.6958056 -0.5243054 -0.3716106 0.3626080 0.4502639 0.4502639 0.4983533 0.5904322 0.5904322 0.6915892 0.7194969 0.7194969 0.7293421 0.7777619 0.7777619 0.8080577 1.0700907 1.1925953 1.3740425 1.3840245 1.4785282 1.4785282 1.8391577 1.9071918 1.9071918 2.1221358 2.1582299 2.5696812 2.5696812 2.5866808 2.7847106 2.7847106 2.8084564 3.0723200 3.0879105 3.0879105 3.2409360 3.3142907 3.4018669 3.4917407 3.5019075 3.6929116 3.7890856 3.7890856 3.9350656 3.9350656 3.9471346 3.9564242 4.0025918 4.1533493 4.1533493 4.3365034 4.4992417 4.6209070 4.6209070 4.7775420 4.7775420 4.7812429 4.8245784 4.9322430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.05556 -0.05556 77 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7123729 -0.8377943 -0.7024235 -0.6977969 -0.5231526 -0.3577968 0.3482936 0.4639123 0.4640825 0.5123957 0.5898026 0.5929031 0.6902892 0.7147596 0.7163824 0.7276433 0.7704894 0.7743024 0.8203647 1.0623641 1.2041210 1.3444430 1.4162503 1.4709258 1.4876486 1.8385419 1.9197916 1.9290796 2.0945467 2.0947733 2.5202140 2.5748258 2.6067229 2.7496079 2.7559401 2.8897747 3.0219105 3.0379890 3.1363508 3.2306309 3.3177323 3.3776956 3.4802973 3.4956281 3.6531152 3.8290410 3.8496401 3.8736961 3.9526647 3.9573683 3.9940582 4.0859964 4.1974975 4.2012143 4.3479510 4.5193379 4.6656976 4.6720370 4.6947977 4.7671366 4.8356028 4.8709015 4.9583658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.11111 -0.11111 78 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7120208 -0.8410050 -0.7166829 -0.6988614 -0.5125057 -0.3502957 0.3410460 0.4755321 0.4762033 0.5238700 0.5820736 0.5962213 0.6913551 0.7083660 0.7136276 0.7272236 0.7598362 0.7719024 0.8329204 1.0618230 1.2111395 1.3186485 1.4133693 1.4660130 1.5374869 1.8189373 1.9431847 1.9440857 2.0648012 2.0808698 2.4557649 2.5751581 2.5878635 2.7173921 2.7282364 2.9207830 2.9894602 3.0593016 3.1864350 3.2335377 3.3255108 3.3578351 3.4812110 3.5032872 3.5929372 3.7444894 3.8883154 3.8933682 4.0086195 4.0109771 4.0517296 4.1636658 4.2249744 4.2566776 4.3540537 4.4915378 4.5690412 4.6736099 4.7137727 4.7957773 4.8365816 4.9412510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.010 255.50 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.16667 -0.16667 79 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7117591 -0.8397276 -0.7353841 -0.6988837 -0.4956594 -0.3499521 0.3414405 0.4814446 0.4866033 0.5316519 0.5674838 0.6015667 0.6948992 0.7020469 0.7121741 0.7262952 0.7497447 0.7691967 0.8431200 1.0669209 1.2137855 1.3009771 1.4003555 1.4637768 1.5969655 1.7943539 1.9193105 1.9806470 2.0814264 2.0858505 2.3926884 2.5099283 2.6081744 2.6700751 2.7044212 2.9220394 2.9430917 3.1576319 3.2184607 3.2657045 3.2708549 3.4224635 3.4953715 3.4972955 3.5629599 3.6826642 3.8491105 3.9261186 4.0304780 4.0839653 4.1319852 4.1943642 4.2450552 4.2995112 4.3256516 4.4644137 4.5454847 4.6127614 4.7215210 4.8251320 4.8648036 4.9394742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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 2280.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6841.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1824.48 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.22222 -0.22222 80 MATRIX SIZE 409 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7116194 -0.8336712 -0.7552259 -0.6978627 -0.4761418 -0.3569447 0.3493271 0.4799747 0.4949129 0.5352650 0.5477515 0.6089746 0.6971520 0.6995426 0.7124887 0.7252821 0.7424791 0.7656343 0.8483927 1.0740664 1.2127597 1.2952678 1.3864695 1.4643835 1.6471408 1.7702005 1.8860156 2.0288073 2.0949578 2.1241968 2.3367894 2.4495673 2.6001173 2.6507401 2.6766206 2.8999100 2.9347091 3.1966044 3.2155057 3.2454841 3.3844075 3.4217264 3.5239494 3.5290798 3.5690562 3.6638290 3.7770530 3.9503406 3.9968811 4.1464814 4.1575086 4.1679240 4.2324946 4.3163405 4.3632538 4.4590590 4.5706453 4.5899241 4.7252655 4.7948326 4.8395743 4.9254162 4.9551773 4.9836214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.27778 -0.27778 81 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7116185 -0.8228658 -0.7738794 -0.6959092 -0.4566832 -0.3707146 0.3637514 0.4722434 0.5011368 0.5249895 0.5347359 0.6162473 0.6947787 0.7033198 0.7151836 0.7264688 0.7372790 0.7617530 0.8474647 1.0799393 1.2085123 1.3025389 1.3745198 1.4683572 1.6668763 1.7555368 1.8629770 2.0866987 2.1190030 2.1562383 2.2957792 2.4148240 2.5352463 2.6574115 2.6902723 2.8619469 2.9422789 3.1822974 3.2119085 3.2810350 3.3614630 3.4950661 3.5563683 3.5789285 3.6119184 3.6541436 3.7273781 3.9616840 3.9637743 4.0747311 4.0872824 4.1958672 4.3121509 4.3253344 4.3365693 4.4652576 4.6116603 4.6244863 4.7177008 4.7189434 4.8013101 4.8686191 4.9259380 4.9972895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 413 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 413 2 allocate phsc 0.0 MB dimensions 413 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)) : 0.020 3522.25 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1878.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 -0.33333 82 MATRIX SIZE 413 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7117567 -0.8081603 -0.7892854 -0.6932406 -0.4401633 -0.3892162 0.3829863 0.4612602 0.4984219 0.5081677 0.5303419 0.6201856 0.6941339 0.7054380 0.7192872 0.7324640 0.7331827 0.7590852 0.8407894 1.0840266 1.2011712 1.3175893 1.3681722 1.4760311 1.6441457 1.7463282 1.8646754 2.1487045 2.1529639 2.1711542 2.2822497 2.4078784 2.4622872 2.6540997 2.7410323 2.8352848 2.9401934 3.1669625 3.2299708 3.2796372 3.3374112 3.4930297 3.5335013 3.5889101 3.6533698 3.7145273 3.7942859 3.9429227 3.9584606 3.9809323 4.0479173 4.1962850 4.2640660 4.3102702 4.4221095 4.4280368 4.6161558 4.6238480 4.6982132 4.7367618 4.7822904 4.8430106 4.8854054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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)) : 0.020 3321.51 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2214.34 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.00000 0.00000 83 MATRIX SIZE 405 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7120549 -0.8451382 -0.6999813 -0.6999813 -0.5312099 -0.3428308 0.3320177 0.4778888 0.4778888 0.5236145 0.5928532 0.5928532 0.6879383 0.7115896 0.7115896 0.7236246 0.7716131 0.7716131 0.8324736 1.0491998 1.2172190 1.3172723 1.4638640 1.4638640 1.4823466 1.8682412 1.9195279 1.9195279 2.0230864 2.0632458 2.5757851 2.5757851 2.5879368 2.7429589 2.7429589 2.9263576 2.9994893 2.9994893 3.1253095 3.2344448 3.2865191 3.3871484 3.4683656 3.4700015 3.6868462 3.7555437 3.9085454 3.9085454 3.9445094 3.9445094 4.0400929 4.1391114 4.2500607 4.2500607 4.3091145 4.6377329 4.7073572 4.7073572 4.7403147 4.7403147 4.7520017 4.8763761 4.9233930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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 6400.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1706.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.05556 -0.05556 84 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7117795 -0.8489839 -0.7065438 -0.7012293 -0.5281866 -0.3342387 0.3229706 0.4895147 0.4900309 0.5325740 0.5888433 0.5933599 0.6879815 0.7063647 0.7075598 0.7223279 0.7673975 0.7702165 0.8443471 1.0445533 1.2253302 1.2942481 1.4460067 1.4593615 1.5494311 1.8590890 1.9071529 1.9306553 1.9985516 2.0459501 2.5340998 2.5839942 2.5941543 2.7206731 2.7256477 2.9416794 2.9630674 3.0289800 3.1398787 3.2566079 3.2917365 3.3636077 3.4627573 3.4661577 3.6356721 3.7037866 3.9403979 3.9459016 3.9867485 3.9916819 4.0678254 4.1999928 4.2580637 4.3008942 4.3264342 4.6011142 4.6531073 4.6637341 4.7532812 4.7811422 4.7872087 4.9377250 4.9411111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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 2133.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.050 1706.67 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.00 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.11111 -0.11111 85 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7115803 -0.8485479 -0.7212038 -0.7014068 -0.5149314 -0.3332020 0.3219188 0.4955930 0.4996454 0.5381897 0.5768735 0.5964014 0.6917690 0.7013366 0.7051491 0.7216242 0.7596877 0.7684970 0.8533595 1.0487549 1.2280116 1.2794656 1.4255480 1.4573197 1.6214226 1.8390401 1.8527008 1.9547758 2.0348308 2.0432042 2.4741105 2.5494226 2.6000968 2.6890289 2.7057226 2.9290078 2.9327397 3.1352225 3.1732613 3.2756086 3.3123615 3.3327097 3.4703596 3.4796722 3.5495057 3.6827492 3.9471082 4.0106847 4.0231466 4.0257076 4.0735015 4.2249824 4.2700920 4.3205080 4.3568906 4.5397914 4.5777557 4.6375110 4.7491489 4.7994011 4.8380031 4.9541625 4.9627701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.010 262.44 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.16667 -0.16667 86 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7114815 -0.8435906 -0.7399065 -0.7004952 -0.4956970 -0.3398678 0.3289442 0.4936885 0.5062693 0.5402460 0.5588869 0.6028715 0.6976850 0.6982597 0.7044738 0.7214263 0.7509553 0.7659570 0.8571394 1.0587039 1.2256779 1.2762413 1.4051791 1.4578200 1.6867117 1.8042570 1.8156087 1.9919987 2.0540212 2.0801039 2.4080052 2.4902609 2.6237019 2.6482054 2.6798604 2.8982257 2.9429786 3.1685548 3.2552800 3.2732143 3.3204717 3.3987259 3.4601468 3.4921833 3.5160737 3.6807739 3.8478822 4.0374799 4.0408003 4.1031917 4.1224647 4.1967001 4.2120404 4.3216801 4.3888617 4.5138527 4.5955759 4.6190262 4.7175005 4.8132104 4.8222355 4.9173048 4.9269876 4.9821443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 403 2 allocate phsc 0.0 MB dimensions 403 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 2181.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6545.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1745.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.22222 -0.22222 87 MATRIX SIZE 403 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7114948 -0.8344471 -0.7587422 -0.6985925 -0.4748071 -0.3532987 0.3433693 0.4848140 0.5088450 0.5386425 0.5389605 0.6107252 0.6958223 0.7024399 0.7083541 0.7229967 0.7426851 0.7631778 0.8548624 1.0700081 1.2189550 1.2854302 1.3867540 1.4613754 1.7051594 1.7851732 1.8085470 2.0395731 2.0775456 2.1222132 2.3440693 2.4442664 2.5950239 2.6570081 2.6605692 2.8732381 2.9476098 3.1878429 3.2095768 3.3070794 3.3769001 3.4608556 3.4916375 3.5230914 3.5422906 3.6928633 3.7290461 3.9985817 4.0339317 4.1156211 4.1309568 4.1861651 4.2257573 4.3441254 4.3469120 4.5342461 4.5741287 4.6676065 4.6705351 4.7397561 4.8336746 4.8867159 4.9338762 4.9436737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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 2280.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6841.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1824.48 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.00000 0.00000 88 MATRIX SIZE 409 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.7115860 -0.8538385 -0.7026744 -0.7026744 -0.5356048 -0.3241480 0.3121648 0.5009642 0.5009642 0.5392883 0.5905092 0.5905092 0.6856127 0.7028600 0.7028600 0.7204881 0.7697994 0.7697994 0.8545754 1.0344792 1.2343734 1.2746470 1.4553063 1.4553063 1.5920535 1.8316759 1.9273198 1.9273198 1.9476976 2.0253493 2.5854728 2.5854728 2.5901723 2.7149786 2.7149786 2.9405612 2.9405612 3.0420960 3.1093260 3.2693534 3.2742921 3.3770306 3.4463235 3.4543136 3.5898071 3.7331180 3.9100714 3.9100714 4.0532430 4.0532430 4.1161346 4.2270649 4.2431112 4.3527518 4.3527518 4.6095343 4.6095343 4.6745189 4.7722263 4.8128044 4.8128044 4.9192750 4.9594292 4.9712085 4.9712085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 2247.30 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.05556 -0.05556 89 MATRIX SIZE 407 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7114636 -0.8546200 -0.7087139 -0.7030396 -0.5308200 -0.3216993 0.3095207 0.5065425 0.5080054 0.5428391 0.5847618 0.5906431 0.6872704 0.6998721 0.7005057 0.7198053 0.7668974 0.7691537 0.8610444 1.0346292 1.2373333 1.2639138 1.4453393 1.4536586 1.6573437 1.7808074 1.8904899 1.9366218 1.9848439 2.0199296 2.5527851 2.5791946 2.5931826 2.7007901 2.7063142 2.9217251 2.9303064 3.1088597 3.1241572 3.2756348 3.2825701 3.3560443 3.4492799 3.4538167 3.5335647 3.7334161 3.9390800 3.9447617 4.0380908 4.0834365 4.1241145 4.2282740 4.2624674 4.3867828 4.4104784 4.5265209 4.5367401 4.6849775 4.7844551 4.8399395 4.8399930 4.9163762 4.9474613 4.9749070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 401 2 allocate phsc 0.0 MB dimensions 401 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 6448.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1719.50 Mflops Seclr4(Backtransform (CPU)) : 0.010 253.26 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.11111 -0.11111 90 MATRIX SIZE 401 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7114273 -0.8510753 -0.7227586 -0.7022858 -0.5157797 -0.3272409 0.3152760 0.5036965 0.5102270 0.5430192 0.5727502 0.5954570 0.6934269 0.6981778 0.7001130 0.7198972 0.7599497 0.7676744 0.8619159 1.0440833 1.2342270 1.2644486 1.4268179 1.4543650 1.7300310 1.7321335 1.8507804 1.9591868 2.0294078 2.0328667 2.4873362 2.5349939 2.6070809 2.6779463 2.6929596 2.9070408 2.9406791 3.1392325 3.2175725 3.2827962 3.3078812 3.3225925 3.4666149 3.4670553 3.4890845 3.7152895 3.9424288 4.0145516 4.0238210 4.0841095 4.0915554 4.2371698 4.2854363 4.3007474 4.4517508 4.4759478 4.5628230 4.6969026 4.7418490 4.8167515 4.8474721 4.8876343 4.9338017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 418 allocate HS 1.3 MB allocate Z 0.7 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 418 2 allocate phsc 0.0 MB dimensions 418 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 2434.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 7303.46 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1947.59 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.00000 0.00000 91 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 392 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 392 2 allocate phsc 0.0 MB dimensions 392 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2007.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6023.63 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1606.30 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.11111 0.00000 92 MATRIX SIZE 392 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7160345 -0.7318151 -0.6772565 -0.6738288 -0.5290902 -0.4880464 0.3617163 0.3639792 0.3792546 0.5184782 0.5478637 0.5564236 0.7122937 0.7170010 0.7186398 0.7585274 0.7940695 0.8143835 0.8214792 1.0953973 1.1009503 1.1308613 1.5600062 1.5722268 1.5881519 1.7577956 1.8350044 1.8561710 2.3384875 2.4596120 2.5581219 2.5771348 2.6418833 2.6624881 2.8964452 2.9998154 3.0228872 3.2467475 3.2682090 3.3487567 3.3848199 3.5358237 3.5733275 3.6159272 3.6481840 3.6879307 3.7148543 3.7928225 3.8312013 3.8665373 3.8994427 3.9621593 4.0492680 4.1251487 4.1313629 4.2715572 4.2775063 4.3549930 4.4097905 4.4643597 4.5456351 4.5890362 4.6104678 4.6661412 4.7345138 4.8716641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 396 2 allocate phsc 0.0 MB dimensions 396 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)) : 0.020 3104.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2069.97 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.16667 -0.05556 93 MATRIX SIZE 396 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7155200 -0.7547985 -0.6823851 -0.6752697 -0.5069368 -0.4847042 0.3705272 0.3736556 0.4003808 0.5064546 0.5455448 0.5618628 0.7101818 0.7162599 0.7195488 0.7624832 0.7814054 0.8023633 0.8143545 1.1066522 1.1155286 1.1631247 1.5283529 1.5550379 1.5764802 1.7296859 1.8501359 1.8917097 2.3661788 2.4334974 2.5182738 2.5613727 2.6435474 2.6879828 2.8091820 2.9611961 2.9988251 3.2552420 3.2955993 3.4016787 3.4204392 3.4892175 3.5313663 3.5967801 3.6136479 3.6549532 3.7206866 3.7269573 3.7925719 3.8392762 3.8909972 3.9805929 4.1244117 4.1700872 4.1855377 4.2775243 4.3552256 4.3999488 4.4871152 4.5515171 4.6075791 4.6877414 4.7083541 4.8016869 4.8706704 4.9049105 4.9581287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 398 2 allocate phsc 0.0 MB dimensions 398 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 6304.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1681.19 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.22222 -0.11111 94 MATRIX SIZE 398 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7148879 -0.7773039 -0.6882053 -0.6773919 -0.5070055 -0.4583302 0.3818632 0.3845691 0.4257418 0.4955477 0.5430157 0.5659113 0.7077152 0.7149676 0.7198582 0.7638330 0.7727409 0.7904306 0.8068150 1.1167211 1.1291036 1.1995614 1.4964277 1.5406246 1.5611872 1.6935893 1.8796830 1.9392391 2.3358608 2.4196189 2.5076423 2.5499008 2.6308816 2.6801527 2.7712022 2.9122358 2.9701797 3.2440030 3.2718741 3.3815960 3.4451017 3.4769616 3.5568993 3.5844859 3.5941475 3.6189363 3.7126416 3.7203413 3.7671869 3.8539367 3.8661919 4.0080345 4.1749540 4.2217912 4.2552913 4.3463724 4.4256861 4.4701877 4.5528720 4.6577201 4.6753988 4.7855606 4.8249271 4.8769075 4.9199549 4.9504485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.27778 -0.16667 95 MATRIX SIZE 402 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7142141 -0.7972984 -0.6941695 -0.6797975 -0.5128010 -0.4275872 0.3942676 0.3956477 0.4509358 0.4876392 0.5405888 0.5685902 0.7050874 0.7128372 0.7195820 0.7486788 0.7780245 0.7844826 0.8020764 1.1225990 1.1393809 1.2337568 1.4710370 1.5300520 1.5457616 1.6563617 1.9219879 1.9972827 2.2993479 2.3716090 2.5029441 2.5465324 2.5779287 2.6650454 2.7645348 2.8545235 2.9790446 3.2112074 3.2470382 3.3292952 3.4321269 3.4701220 3.5091152 3.5372235 3.6159392 3.6823426 3.7090112 3.7685256 3.8067403 3.8262134 3.9021308 4.0470935 4.2032171 4.2894265 4.3232815 4.4178643 4.4912204 4.5641154 4.6180085 4.6898485 4.7587065 4.8295445 4.8561878 4.9454745 4.9926136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.33333 -0.22222 96 MATRIX SIZE 402 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7135798 -0.8136821 -0.6996606 -0.6821055 -0.5185377 -0.3999559 0.4053835 0.4063748 0.4695099 0.4864777 0.5384036 0.5700859 0.7026932 0.7096992 0.7191103 0.7289913 0.7809129 0.7905809 0.8003784 1.1246016 1.1452406 1.2612865 1.4489060 1.5210563 1.5345001 1.6309589 1.9747516 2.0623723 2.2722931 2.3273945 2.4278758 2.5234456 2.5673156 2.6743909 2.7158865 2.8012295 3.0236238 3.1846177 3.2232118 3.2847156 3.4180371 3.4317363 3.4732005 3.5328518 3.6317498 3.6641859 3.7503779 3.7682495 3.8420051 3.9348044 3.9609274 4.0981035 4.2279556 4.3535785 4.3917393 4.4483120 4.5341100 4.6306204 4.6728378 4.7055612 4.7741417 4.8538123 4.9046955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.38889 -0.27778 97 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7130620 -0.8257909 -0.7040820 -0.6839951 -0.5231019 -0.3781753 0.4135018 0.4157785 0.4744665 0.4965114 0.5365445 0.5706568 0.6998165 0.7051601 0.7127362 0.7188098 0.7845523 0.7980505 0.8020211 1.1248842 1.1470238 1.2832686 1.4231668 1.5117162 1.5234421 1.6313650 2.0341785 2.1247262 2.2562763 2.3028883 2.3515245 2.4603309 2.5516051 2.6563252 2.7050461 2.7732862 3.0336536 3.1697873 3.1991310 3.2565474 3.4308669 3.4338580 3.4494198 3.5329944 3.6104977 3.6886122 3.7097996 3.7595372 3.9521027 3.9810344 4.0655436 4.1631608 4.2565833 4.3748857 4.4307752 4.4674804 4.5348690 4.6536451 4.6735034 4.7189390 4.8472104 4.9181084 4.9492491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 2214.34 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.44444 -0.33333 98 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7127237 -0.8332106 -0.7069462 -0.6852266 -0.5259999 -0.3642232 0.4187366 0.4217641 0.4757691 0.5054916 0.5353076 0.5706049 0.6915993 0.7027481 0.7067402 0.7185973 0.7896076 0.7979341 0.8084651 1.1250856 1.1464704 1.3032151 1.3944225 1.5060318 1.5122136 1.6472935 2.0927644 2.1560683 2.2513220 2.3019991 2.3211409 2.3920890 2.4843534 2.6435629 2.7154806 2.7795905 3.0051752 3.1636379 3.1787657 3.2421724 3.4074279 3.4651145 3.5058016 3.5281618 3.6060888 3.6562527 3.7037447 3.7566021 3.9944603 4.0400766 4.1295010 4.2257317 4.2879644 4.3518016 4.4446707 4.4911174 4.5131855 4.6731317 4.6789565 4.7383610 4.9007218 4.9353579 4.9797512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.50000 -0.38889 99 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7126062 -0.8357091 -0.7079373 -0.6856538 -0.5269906 -0.3594163 0.4205608 0.4237846 0.4763740 0.5085418 0.5349258 0.5704386 0.6872418 0.7027289 0.7050959 0.7185326 0.7931210 0.7961802 0.8111344 1.1252788 1.1458897 1.3148169 1.3783715 1.5050711 1.5070368 1.6558682 2.1366097 2.1402115 2.2486061 2.3039374 2.3429717 2.3659254 2.4267846 2.6425326 2.7159517 2.7919116 2.9862091 3.1650912 3.1678772 3.2379116 3.3982649 3.4900344 3.4914920 3.5835567 3.6141947 3.6217522 3.6827543 3.7614213 4.0037818 4.0649171 4.1514777 4.2227827 4.3251802 4.3512200 4.4524723 4.4914405 4.4971157 4.6884727 4.7045800 4.7145174 4.9022896 4.9437475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 394 2 allocate phsc 0.0 MB dimensions 394 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)) : 0.020 3058.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2038.77 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.11111 0.00000 100 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7153417 -0.7609772 -0.6830151 -0.6782618 -0.4941136 -0.4892430 0.3769534 0.3788401 0.4049043 0.4857077 0.5572774 0.5655616 0.7074211 0.7185993 0.7204262 0.7644100 0.7709885 0.8070038 0.8126735 1.1094070 1.1154695 1.1758111 1.5260621 1.5475600 1.5618451 1.7448534 1.8512003 1.8804255 2.3654726 2.4175085 2.5439011 2.5628130 2.6256774 2.6578700 2.8269490 2.9493816 2.9854097 3.2924104 3.3076533 3.4053691 3.4147861 3.4748822 3.5175034 3.5669539 3.5937272 3.6244471 3.6538203 3.7869856 3.8183309 3.8502028 3.9511297 4.0090344 4.0917141 4.1309742 4.1548725 4.3481873 4.3885528 4.4022042 4.5031427 4.5489860 4.6240153 4.6668627 4.7603438 4.8589778 4.8668778 4.9221877 4.9264628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 397 allocate HS 1.2 MB allocate Z 0.6 MB allocate spanel 0.4 MB dimensions 397 128 allocate hpanel 0.4 MB dimensions 397 128 allocate spanelus 0.4 MB dimensions 397 128 allocate slen 0.4 MB dimensions 397 128 allocate x2 0.4 MB dimensions 397 128 allocate legendre 5.0 MB dimensions 397 13 128 allocate al,bl (row) 0.1 MB dimensions 397 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 397 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 397 2 allocate phsc 0.0 MB dimensions 397 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)) : 0.020 3128.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2085.69 Mflops Seclr4(Backtransform (CPU)) : 0.010 260.05 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.16667 -0.05556 101 MATRIX SIZE 397 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7147718 -0.7793334 -0.6906191 -0.6802446 -0.4966096 -0.4625247 0.3877912 0.3899056 0.4275807 0.4709768 0.5561169 0.5719759 0.7049002 0.7175478 0.7212984 0.7619883 0.7701152 0.7939915 0.8055450 1.1154937 1.1291627 1.2095432 1.4940483 1.5331068 1.5495429 1.7250686 1.8665299 1.9223880 2.3178930 2.4188680 2.5056030 2.5562170 2.6343283 2.6821071 2.7676938 2.9113714 2.9836793 3.2406245 3.2692712 3.3932112 3.4418952 3.4891587 3.5223695 3.5530980 3.5771684 3.6469546 3.6614895 3.7381555 3.7909058 3.8490885 3.9797578 4.0069986 4.1440163 4.1805436 4.2430417 4.3806245 4.4030336 4.4711355 4.5667744 4.6118980 4.6946771 4.7288464 4.8497356 4.8946744 4.9244529 4.9885140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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 6400.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1706.67 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.22222 -0.11111 102 MATRIX SIZE 400 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7141389 -0.7963009 -0.6997129 -0.6826811 -0.4988809 -0.4350358 0.3999440 0.4012689 0.4502692 0.4614667 0.5541070 0.5767531 0.7025161 0.7154119 0.7212623 0.7538737 0.7733278 0.7840007 0.7999938 1.1186133 1.1409608 1.2445846 1.4639897 1.5231365 1.5375851 1.6967632 1.8977452 1.9759178 2.2781792 2.3748318 2.4650135 2.5553227 2.6250346 2.6698733 2.7682101 2.8700757 3.0009530 3.1635019 3.2281194 3.3499987 3.4411641 3.4816125 3.5162044 3.5383759 3.5884736 3.6710012 3.6910094 3.7639556 3.8213990 3.8789082 3.9374540 4.0450223 4.1988096 4.2569634 4.3050058 4.3900303 4.4540800 4.5321261 4.6104916 4.6337056 4.7840668 4.8651660 4.8729708 4.9520880 4.9908067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 401 2 allocate phsc 0.0 MB dimensions 401 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 6448.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1719.50 Mflops Seclr4(Backtransform (CPU)) : 0.010 253.26 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.27778 -0.16667 103 MATRIX SIZE 401 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7135190 -0.8105606 -0.7092072 -0.6849719 -0.5006310 -0.4095950 0.4101935 0.4130490 0.4508583 0.4771093 0.5510758 0.5802444 0.7006543 0.7118171 0.7205938 0.7403542 0.7686716 0.7907154 0.7974647 1.1188661 1.1490529 1.2744867 1.4391012 1.5136819 1.5330810 1.6689195 1.9421404 2.0386342 2.2504011 2.3229314 2.4003226 2.5566683 2.5688459 2.6710567 2.7531407 2.8526038 3.0468610 3.1134913 3.1861821 3.2989791 3.4260150 3.4504831 3.4627281 3.5487815 3.6146781 3.6839977 3.7644421 3.8004033 3.8765420 3.8979774 3.9647561 4.0827850 4.2340494 4.3055703 4.3617865 4.4067406 4.4991404 4.5627618 4.6665260 4.7132482 4.7817592 4.8835505 4.9709578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.33333 -0.22222 104 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7129872 -0.8213684 -0.7178776 -0.6867223 -0.5017607 -0.3885826 0.4174886 0.4232084 0.4497294 0.4952559 0.5467700 0.5830120 0.6993643 0.7063554 0.7196745 0.7239846 0.7700843 0.7937629 0.8029949 1.1180540 1.1533669 1.2955661 1.4186617 1.5046900 1.5315726 1.6548673 1.9963395 2.1046397 2.2335912 2.2817660 2.3308446 2.4799268 2.5725969 2.6424321 2.7325750 2.8587971 3.0636706 3.1008812 3.1575430 3.2621418 3.3984643 3.4215390 3.4669982 3.5644606 3.6270512 3.6892600 3.7875290 3.8302513 3.9095709 3.9373846 4.0599178 4.1263868 4.2452875 4.3004975 4.4254685 4.4457411 4.5173039 4.6160968 4.6949574 4.7124732 4.8154080 4.9319679 4.9741775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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)) : 0.020 3370.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.38889 -0.27778 105 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7126081 -0.8283052 -0.7246645 -0.6876963 -0.5021669 -0.3740564 0.4222633 0.4300694 0.4519635 0.5073352 0.5415087 0.5855442 0.6951849 0.7019304 0.7131678 0.7196267 0.7747070 0.7919062 0.8114775 1.1173666 1.1552677 1.3086578 1.4027487 1.4992582 1.5235549 1.6599445 2.0554999 2.1520454 2.2187609 2.2728810 2.2807854 2.4053759 2.5332563 2.6153279 2.7354403 2.8792578 3.0403274 3.0914763 3.1324302 3.2396141 3.3795742 3.4668050 3.4887814 3.5680371 3.6258471 3.6964146 3.7917453 3.8099068 3.9401748 4.0057933 4.0976427 4.1778609 4.2542589 4.3100836 4.4322323 4.4907015 4.5395116 4.6528776 4.6777346 4.7388889 4.8851802 4.9123311 4.9577849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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 2280.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6841.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1824.48 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.44444 -0.33333 106 MATRIX SIZE 409 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7124279 -0.8311708 -0.7287876 -0.6877834 -0.5017623 -0.3675501 0.4250926 0.4333567 0.4545022 0.5124668 0.5361688 0.5879668 0.6894202 0.7023392 0.7089761 0.7194170 0.7796868 0.7885462 0.8160007 1.1162839 1.1565595 1.3151196 1.3944816 1.4980730 1.5154775 1.6686758 2.1109614 2.1318645 2.2315407 2.2414305 2.3269445 2.3591933 2.4522145 2.6219576 2.7402080 2.8984918 3.0182430 3.0845185 3.1110032 3.2252388 3.3756629 3.4816785 3.5635199 3.5664654 3.6280378 3.6700957 3.7792663 3.8211975 3.9352253 4.0570817 4.0762406 4.1854915 4.2970627 4.3440189 4.4349531 4.5108568 4.5284484 4.6529587 4.6702634 4.7831429 4.8868110 4.9233901 4.9717028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.50000 -0.38889 107 MATRIX SIZE 406 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7124688 -0.8299360 -0.7297700 -0.6869839 -0.5005125 -0.3698230 0.4251916 0.4331733 0.4558997 0.5110552 0.5316979 0.5899294 0.6903971 0.7035052 0.7088320 0.7196244 0.7807397 0.7866561 0.8149815 1.1141831 1.1580753 1.3139980 1.3974924 1.5006300 1.5160325 1.6659877 2.0752469 2.1555091 2.2164426 2.2702233 2.3445289 2.3709854 2.4198243 2.6322771 2.7489678 2.8803866 3.0327457 3.0795111 3.1154646 3.2210247 3.3869898 3.4826737 3.5452557 3.5671871 3.6154411 3.6900922 3.7860075 3.8257498 3.9202135 4.0331285 4.0854069 4.1887881 4.2958349 4.3676081 4.4347898 4.4957177 4.5187706 4.6224689 4.6865844 4.7612603 4.8922952 4.9455530 4.9628027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 403 2 allocate phsc 0.0 MB dimensions 403 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 2181.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6545.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1745.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.55556 -0.44444 108 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7127254 -0.8247195 -0.7274361 -0.6854032 -0.4984691 -0.3807107 0.4216276 0.4288846 0.4573882 0.5033406 0.5293305 0.5905705 0.6959411 0.7056644 0.7140560 0.7202942 0.7761188 0.7882750 0.8089208 1.1122328 1.1588996 1.3055544 1.4093045 1.5070980 1.5247708 1.6549776 2.0120180 2.1633950 2.2149232 2.3034195 2.3178023 2.4145730 2.4840368 2.6441772 2.7676624 2.8392524 3.0567410 3.0903365 3.1381242 3.2282600 3.4077168 3.4604681 3.4872473 3.5574622 3.6187251 3.7138784 3.8059196 3.8169698 3.8980581 3.9729058 4.0729376 4.1869919 4.2591403 4.3814857 4.4405517 4.4607047 4.4936167 4.6140658 4.6858627 4.7181562 4.8431316 4.9246001 4.9831873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 401 2 allocate phsc 0.0 MB dimensions 401 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 6448.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1719.50 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.61111 -0.50000 109 MATRIX SIZE 401 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7131667 -0.8157843 -0.7219135 -0.6832419 -0.4957979 -0.3991533 0.4149755 0.4197289 0.4608691 0.4892901 0.5297785 0.5892312 0.6994080 0.7091243 0.7209233 0.7281273 0.7722757 0.7884590 0.8005744 1.1120942 1.1572462 1.2895476 1.4255526 1.5176338 1.5319636 1.6538006 1.9512077 2.1174199 2.2267090 2.3142196 2.3801955 2.4722539 2.5386129 2.6606790 2.7861391 2.8159273 3.0588887 3.1015156 3.1708983 3.2451357 3.4264927 3.4311880 3.5002224 3.5365712 3.6358779 3.7058304 3.7833068 3.8318409 3.8596613 3.8860157 4.0268919 4.1530072 4.2313434 4.3790580 4.3969315 4.4494450 4.4866666 4.5978780 4.6851278 4.7035688 4.7684171 4.8793819 4.9642656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.66667 -0.55556 110 MATRIX SIZE 402 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7137389 -0.8035450 -0.7136476 -0.6807842 -0.4927941 -0.4233694 0.4060689 0.4071396 0.4636282 0.4734397 0.5323420 0.5856798 0.7018340 0.7117519 0.7220310 0.7458517 0.7721118 0.7840085 0.7968835 1.1135550 1.1517463 1.2641131 1.4460779 1.5262919 1.5370651 1.6727874 1.9000216 2.0523113 2.2477496 2.3596652 2.4434739 2.5171567 2.5804334 2.6794896 2.7568596 2.8636459 3.0118639 3.1271330 3.2093550 3.2830315 3.4317549 3.4820138 3.5104202 3.5396239 3.6382367 3.7014386 3.7305478 3.7480114 3.8156938 3.9002133 3.9414248 4.1107513 4.2025817 4.3105189 4.3605926 4.4385251 4.4890777 4.5376017 4.6583355 4.7084144 4.7730712 4.8405133 4.8915904 4.9736364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.72222 -0.61111 111 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7143725 -0.7886101 -0.7034301 -0.6783763 -0.4899232 -0.4510171 0.3932393 0.3958335 0.4440357 0.4796670 0.5361968 0.5798653 0.7046004 0.7135992 0.7222588 0.7604217 0.7737164 0.7807266 0.8006673 1.1142806 1.1421202 1.2306762 1.4721313 1.5283389 1.5512512 1.7000638 1.8640299 1.9893717 2.2811261 2.4180939 2.4747328 2.5409770 2.6342512 2.6939969 2.7216806 2.9190104 2.9637013 3.1793483 3.2479711 3.3433836 3.4318248 3.4889137 3.5645431 3.5741501 3.6204561 3.6268636 3.6956549 3.7394592 3.7735373 3.8388072 3.9288822 4.0704820 4.1673182 4.2573811 4.3026912 4.3903392 4.4542386 4.4865850 4.6250048 4.6569396 4.7852670 4.8127846 4.8560011 4.8683510 4.9839990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 398 2 allocate phsc 0.0 MB dimensions 398 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2101.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6304.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1681.19 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.77778 -0.66667 112 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7149910 -0.7718866 -0.6924533 -0.6764051 -0.4886917 -0.4783575 0.3805592 0.3846227 0.4206010 0.4922105 0.5407696 0.5718576 0.7075072 0.7150882 0.7213172 0.7674144 0.7709914 0.7910165 0.8081200 1.1118972 1.1293366 1.1949429 1.5022529 1.5364815 1.5656684 1.7203572 1.8481743 1.9350192 2.3246407 2.4619816 2.4841884 2.5420217 2.6785799 2.6831770 2.7315667 2.9446829 2.9722108 3.2448317 3.2754331 3.3949711 3.4297381 3.4729339 3.5338484 3.5822740 3.6262449 3.6480304 3.6972524 3.7559798 3.7623494 3.7650745 3.9265969 4.0300859 4.1377650 4.2113502 4.2500732 4.3307108 4.3799063 4.4465589 4.5657195 4.6190107 4.6944691 4.7484464 4.7807602 4.9110529 4.9163746 4.9420759 4.9785355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 393 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 393 2 allocate phsc 0.0 MB dimensions 393 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 6069.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1618.63 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.11111 0.00000 113 MATRIX SIZE 393 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7144908 -0.7879072 -0.6899081 -0.6838888 -0.5013259 -0.4482359 0.3977999 0.3984013 0.4361117 0.4463051 0.5680417 0.5759938 0.7019725 0.7200482 0.7222431 0.7531733 0.7739234 0.7965058 0.8011191 1.1096521 1.1372710 1.2310706 1.4830137 1.5238504 1.5306646 1.7520025 1.8699058 1.9050479 2.2838793 2.4040526 2.5174604 2.5592543 2.6404399 2.6485736 2.8135985 2.8940486 2.9610550 3.2529385 3.2573320 3.3942870 3.4360291 3.4599428 3.5203920 3.5316923 3.5645288 3.5837015 3.7070274 3.7702689 3.8068802 3.9158691 3.9992794 4.0333958 4.0701962 4.1992242 4.2442980 4.3757934 4.4087133 4.5006917 4.6063128 4.6235086 4.6789661 4.7358026 4.8367528 4.9507301 4.9957032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 399 2 allocate phsc 0.0 MB dimensions 399 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 2117.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6352.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1693.90 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.16667 -0.05556 114 MATRIX SIZE 399 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7139202 -0.8015228 -0.6999645 -0.6861744 -0.4989878 -0.4274540 0.4083193 0.4106185 0.4328518 0.4582218 0.5669074 0.5824407 0.6996386 0.7179704 0.7225660 0.7487878 0.7778267 0.7854809 0.7950807 1.1091462 1.1495589 1.2659796 1.4507818 1.5139322 1.5217170 1.7395056 1.8857178 1.9506086 2.2441331 2.3564964 2.4622180 2.5510233 2.6455694 2.6834687 2.7952380 2.8675567 2.9924041 3.1510813 3.2010608 3.3587421 3.4240310 3.4806011 3.5055236 3.5688784 3.5902498 3.6143807 3.6793853 3.7783181 3.8535527 3.9160906 4.0199744 4.0855883 4.1260654 4.2292271 4.2690695 4.3454663 4.4489884 4.5727000 4.6067380 4.6632733 4.8037403 4.8272243 4.9242426 4.9554795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 401 2 allocate phsc 0.0 MB dimensions 401 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 6448.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1719.50 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.22222 -0.11111 115 MATRIX SIZE 401 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7133411 -0.8127056 -0.7126161 -0.6884453 -0.4942039 -0.4082906 0.4104281 0.4234348 0.4318107 0.4799171 0.5637308 0.5873452 0.6980527 0.7141878 0.7217978 0.7467103 0.7622115 0.7884943 0.7961238 1.1081273 1.1589237 1.2967336 1.4221640 1.5036583 1.5233501 1.7178693 1.9182623 2.0053384 2.2161613 2.3000446 2.3962309 2.5571386 2.5992563 2.6771445 2.7881690 2.8899519 3.0373286 3.0791434 3.1492327 3.3078389 3.3905542 3.4768675 3.5173343 3.5360512 3.6072640 3.6594790 3.7263208 3.7976832 3.9079848 3.9750522 4.0167958 4.1196407 4.1812869 4.2150004 4.2995151 4.3930359 4.5136582 4.5436787 4.6791294 4.7056293 4.8334163 4.9422630 4.9510226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 2214.34 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.27778 -0.16667 116 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7128237 -0.8206714 -0.7260078 -0.6901270 -0.4885419 -0.3922369 0.4073439 0.4337871 0.4407284 0.4982649 0.5578866 0.5915805 0.6975182 0.7085899 0.7206733 0.7366763 0.7554487 0.7866351 0.8065669 1.1073619 1.1648436 1.3154107 1.4019524 1.4949740 1.5334878 1.6973789 1.9637805 2.0631991 2.2011235 2.2484317 2.3309830 2.5193260 2.5707554 2.6520267 2.7576889 2.9329790 3.0237130 3.0820061 3.1412887 3.2634339 3.3617745 3.4378038 3.4897208 3.5750048 3.6342068 3.6986052 3.7352367 3.8724489 3.9262549 3.9902175 4.0665434 4.1351815 4.1913418 4.2478207 4.3730973 4.4275710 4.5134151 4.5751522 4.6996474 4.7257187 4.8570265 4.9658083 4.9979022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.22222 117 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7124305 -0.8251291 -0.7381988 -0.6909504 -0.4829791 -0.3809556 0.4074549 0.4403989 0.4495858 0.5112539 0.5495181 0.5959345 0.6971204 0.7021866 0.7195465 0.7237469 0.7586317 0.7839066 0.8166573 1.1072462 1.1682141 1.3195683 1.3931622 1.4898181 1.5424170 1.6879385 2.0182833 2.1055497 2.1850345 2.2339433 2.2751920 2.4407979 2.5777067 2.5992653 2.7457100 2.9556032 3.0117142 3.0567434 3.1569434 3.2472342 3.3423473 3.4403495 3.4958038 3.6004124 3.6510013 3.7088550 3.7680205 3.8989434 3.9283864 3.9834119 4.1115820 4.1568948 4.2346913 4.2561293 4.3878587 4.5021844 4.5459523 4.5723481 4.6936093 4.7479465 4.9159106 4.9271277 4.9510803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.38889 -0.27778 118 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7122094 -0.8261806 -0.7475372 -0.6908171 -0.4779558 -0.3759433 0.4117098 0.4426774 0.4550807 0.5178005 0.5398405 0.6004470 0.6926243 0.7015701 0.7153782 0.7202956 0.7631960 0.7800053 0.8229286 1.1067345 1.1703340 1.3172509 1.3922245 1.4885435 1.5446033 1.6888368 2.0762498 2.0892793 2.1901138 2.2321760 2.2744323 2.3856345 2.5029522 2.6103687 2.7439866 2.9636385 2.9969299 3.0664616 3.1262305 3.2300286 3.3360743 3.4977373 3.5245180 3.6128580 3.6617829 3.6990293 3.7861276 3.8985609 3.9160507 3.9987124 4.0810992 4.1776660 4.2522006 4.2939850 4.4145802 4.5496324 4.5538506 4.5985770 4.6592639 4.8047100 4.8766444 4.9099785 4.9844966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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)) : 0.020 3395.87 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2263.91 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.44444 -0.33333 119 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7121875 -0.8242853 -0.7526538 -0.6897548 -0.4736534 -0.3781188 0.4188168 0.4407430 0.4559599 0.5179451 0.5307613 0.6042015 0.6910569 0.7035128 0.7133924 0.7205550 0.7668696 0.7753833 0.8235639 1.1046029 1.1717705 1.3174148 1.3933254 1.4912081 1.5451637 1.6881953 2.0366740 2.1322474 2.1958825 2.2305253 2.3244939 2.3801292 2.4181722 2.6265209 2.7528745 2.9510361 2.9847632 3.0967970 3.1063192 3.2175434 3.3408204 3.5091380 3.5464565 3.6181404 3.6714985 3.6907505 3.7893931 3.9038796 3.9156052 3.9898809 4.0673690 4.1600952 4.2695261 4.3250266 4.4031647 4.5473987 4.5640782 4.6200631 4.6427434 4.7732564 4.8775157 4.9594263 4.9643881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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)) : 0.020 3370.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.38889 120 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7123673 -0.8201539 -0.7524821 -0.6879013 -0.4702658 -0.3875034 0.4257585 0.4370884 0.4512047 0.5125595 0.5243224 0.6057592 0.6938055 0.7059137 0.7170484 0.7218817 0.7665854 0.7733480 0.8184829 1.1018492 1.1718742 1.3199096 1.3951501 1.4979637 1.5466797 1.6828823 1.9775897 2.1698136 2.1928563 2.2675313 2.3339747 2.3741263 2.4320713 2.6372903 2.7785689 2.9249244 2.9726319 3.1029699 3.1353870 3.2231586 3.3513978 3.4767241 3.5220211 3.6194525 3.6599037 3.7041897 3.7948005 3.8985383 3.9239848 3.9877288 4.0380830 4.1640472 4.2540252 4.3523025 4.3764277 4.4936851 4.5717304 4.6116163 4.6583828 4.6914919 4.8702319 4.9188915 4.9632884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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 6841.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1824.48 Mflops Seclr4(Backtransform (CPU)) : 0.010 263.47 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.55556 -0.44444 121 MATRIX SIZE 409 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7127270 -0.8144342 -0.7465295 -0.6854933 -0.4682536 -0.4030172 0.4242232 0.4360950 0.4452245 0.5012935 0.5226473 0.6042155 0.6965605 0.7085912 0.7225085 0.7294191 0.7637163 0.7742802 0.8094339 1.1011314 1.1694068 1.3159698 1.4018105 1.5087534 1.5438632 1.6835684 1.9217290 2.1618876 2.2054065 2.2913181 2.3327138 2.4188097 2.4970584 2.6430009 2.8215967 2.8852183 2.9754689 3.1295628 3.1355960 3.2290386 3.3623851 3.4421172 3.5426053 3.6062932 3.6575572 3.6960943 3.7617548 3.8698033 3.8825095 3.9765184 4.0421443 4.1776094 4.2205915 4.3487456 4.3887666 4.4358002 4.5519030 4.5697914 4.6572495 4.6847049 4.8001662 4.8994860 4.9342081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 403 2 allocate phsc 0.0 MB dimensions 403 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 2181.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6545.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1745.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.61111 -0.50000 122 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7132226 -0.8073499 -0.7352578 -0.6828470 -0.4688271 -0.4221450 0.4165140 0.4232566 0.4531798 0.4846700 0.5251308 0.5993590 0.6988039 0.7106888 0.7240810 0.7440575 0.7643054 0.7758416 0.7997520 1.1039370 1.1635057 1.2971098 1.4183422 1.5225850 1.5353921 1.6944847 1.8788536 2.1132407 2.2119876 2.3311289 2.3837337 2.4667266 2.5625843 2.6454071 2.8366007 2.8729675 2.9909520 3.0922647 3.1688367 3.2447369 3.3737675 3.4946487 3.5674008 3.5859366 3.6421357 3.6990750 3.7085707 3.7599333 3.8401064 3.9908182 4.0162726 4.1689856 4.1820128 4.3221737 4.3594216 4.4571377 4.5102223 4.5198906 4.6675398 4.7203562 4.7733550 4.8375497 4.9089220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.010 261.15 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 -0.55556 123 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7137941 -0.7987628 -0.7201331 -0.6803381 -0.4751153 -0.4399019 0.4068417 0.4076236 0.4646446 0.4652947 0.5300168 0.5911548 0.7014821 0.7122145 0.7239352 0.7544494 0.7708272 0.7772287 0.7951639 1.1092361 1.1541363 1.2657845 1.4434207 1.5280144 1.5377455 1.7030621 1.8590104 2.0490959 2.2387584 2.3843694 2.4279920 2.5120063 2.6247781 2.6467868 2.7778369 2.9116069 2.9769030 3.1029851 3.2094350 3.2922811 3.3955896 3.5445710 3.5670448 3.5939811 3.6258053 3.6450513 3.6692705 3.7234569 3.7963130 3.9344124 3.9795317 4.1254190 4.1665013 4.3065973 4.3090107 4.4637382 4.4775179 4.4870118 4.6444979 4.7206904 4.8001604 4.8124661 4.8796148 4.9367686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 393 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 393 2 allocate phsc 0.0 MB dimensions 393 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 6069.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1618.63 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.11111 0.00000 124 MATRIX SIZE 393 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7135843 -0.8110213 -0.6970494 -0.6898548 -0.5087453 -0.4090869 0.4029624 0.4229598 0.4244457 0.4691675 0.5779498 0.5856759 0.6967744 0.7200334 0.7227718 0.7410745 0.7840712 0.7849400 0.7916107 1.0960705 1.1632178 1.2979690 1.4303973 1.5025228 1.5039162 1.7775704 1.8888508 1.9277639 2.2018972 2.2990236 2.5013285 2.5527019 2.6364734 2.7038570 2.8261914 2.8405858 2.9881886 3.1589724 3.1643508 3.3465632 3.3953663 3.3984771 3.5069633 3.5612601 3.6228254 3.6542912 3.6939171 3.8328526 3.8881840 3.9902117 3.9914982 4.0559588 4.1073005 4.1761353 4.3084229 4.3266976 4.4802952 4.6018029 4.6804196 4.7052863 4.7694860 4.8573895 4.9285335 4.9986338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 401 2 allocate phsc 0.0 MB dimensions 401 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 6448.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1719.50 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.16667 -0.05556 125 MATRIX SIZE 401 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7130677 -0.8201139 -0.7091270 -0.6920753 -0.5026972 -0.3934651 0.3894117 0.4360124 0.4376492 0.4880792 0.5753636 0.5912004 0.6952459 0.7162117 0.7217299 0.7402332 0.7685069 0.7816996 0.8008088 1.0925618 1.1737389 1.3297164 1.3995321 1.4922362 1.5085552 1.7684126 1.9052557 1.9722696 2.1725431 2.2391336 2.4422997 2.5502312 2.6226334 2.6982460 2.8062679 2.8873833 3.0145109 3.0978928 3.1135956 3.3139836 3.3614976 3.4320077 3.4835140 3.5765154 3.5994482 3.6887582 3.7383892 3.8338187 3.9676593 3.9921799 4.0315317 4.0959893 4.1291392 4.1795528 4.3143024 4.3773412 4.5132557 4.6265361 4.6908672 4.7131816 4.8748859 4.8959657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 2214.34 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.22222 -0.11111 126 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7125910 -0.8257662 -0.7247926 -0.6937682 -0.4920036 -0.3822590 0.3815431 0.4463652 0.4513543 0.5047167 0.5690929 0.5957786 0.6951013 0.7107069 0.7200878 0.7419384 0.7503514 0.7787653 0.8128192 1.0919756 1.1806811 1.3422192 1.3801634 1.4842369 1.5284799 1.7497876 1.9385263 2.0170374 2.1549540 2.1908578 2.3762188 2.5509817 2.5728352 2.6718842 2.7703512 2.9498984 3.0024387 3.0793498 3.1359431 3.2694238 3.3260913 3.4633967 3.4883361 3.5236947 3.6285277 3.7218858 3.7541507 3.8605376 3.9598795 4.0326712 4.0926329 4.1138602 4.1847244 4.2346696 4.3337841 4.3965073 4.5351616 4.5774884 4.7053695 4.7542709 4.8905326 4.9713490 4.9992443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1476.22 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.27778 -0.16667 127 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7122120 -0.8274585 -0.7415554 -0.6945467 -0.4793086 -0.3763016 0.3800856 0.4531537 0.4627753 0.5171302 0.5587556 0.6007290 0.6962183 0.7041945 0.7188820 0.7346607 0.7449629 0.7758551 0.8240607 1.0936597 1.1845553 1.3301214 1.3793750 1.4794657 1.5572072 1.7315416 1.9841271 2.0407919 2.1410929 2.1818709 2.3165018 2.4819292 2.5843455 2.6247322 2.7421177 2.9433144 2.9960600 3.0946851 3.1915833 3.2550924 3.3040651 3.4348024 3.5073434 3.5415647 3.6698826 3.7356706 3.7541848 3.8350786 3.9712875 4.0723133 4.1323450 4.1418833 4.2331637 4.2782173 4.3317904 4.4211095 4.5442940 4.5681976 4.7190563 4.7619058 4.9358551 4.9396562 4.9611312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 403 2 allocate phsc 0.0 MB dimensions 403 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 2181.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6545.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1745.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.33333 -0.22222 128 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7119767 -0.8251526 -0.7571141 -0.6942999 -0.4665813 -0.3762788 0.3847686 0.4549199 0.4707847 0.5241459 0.5454659 0.6064936 0.6954891 0.7008507 0.7183371 0.7250047 0.7482117 0.7720930 0.8317172 1.0956620 1.1863933 1.3182945 1.3802106 1.4781266 1.5816643 1.7199179 2.0195683 2.0396095 2.1475623 2.2074036 2.2739718 2.4197471 2.5551078 2.6065669 2.7261925 2.9296974 2.9785477 3.1258858 3.1761387 3.2801142 3.2949196 3.4625199 3.5200391 3.5896111 3.6887683 3.7092421 3.7824782 3.8159942 3.9726386 4.0659405 4.1067274 4.1824389 4.2284661 4.2899296 4.3810385 4.4824148 4.5518206 4.5884940 4.7013481 4.7866431 4.8747065 4.9291094 4.9743563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 2247.30 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.38889 -0.27778 129 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7119138 -0.8195124 -0.7693363 -0.6930674 -0.4550598 -0.3825517 0.3944759 0.4514900 0.4744203 0.5250220 0.5319658 0.6119750 0.6928834 0.7030400 0.7180005 0.7220037 0.7510589 0.7673593 0.8336997 1.0958264 1.1866800 1.3166735 1.3791816 1.4804177 1.5931724 1.7144207 1.9793046 2.0964134 2.1681339 2.2121804 2.2824666 2.3928565 2.4755271 2.6242724 2.7299316 2.9100461 2.9725830 3.1234793 3.1984826 3.2515562 3.2994138 3.5096785 3.5403111 3.6412061 3.6595001 3.6945242 3.7974238 3.8464749 3.9512717 4.0467258 4.0786208 4.1478474 4.2426346 4.3124426 4.4003449 4.4959542 4.5782982 4.6345931 4.7106344 4.7448527 4.8012119 4.9403210 4.9989656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 -0.33333 130 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7120309 -0.8128426 -0.7751726 -0.6910066 -0.4456780 -0.3947745 0.4074216 0.4445915 0.4711120 0.5193048 0.5232896 0.6150604 0.6934056 0.7057031 0.7197331 0.7241095 0.7531868 0.7626946 0.8295726 1.0943237 1.1850250 1.3241600 1.3778889 1.4866134 1.5896276 1.7123973 1.9339386 2.1480460 2.1818387 2.2200610 2.3207029 2.3954490 2.4115460 2.6311449 2.7630032 2.8950121 2.9620943 3.1135298 3.2193048 3.2498070 3.3038969 3.4770173 3.5565411 3.5991580 3.6652961 3.7537788 3.7948494 3.8953999 3.9344603 4.0181608 4.0567214 4.1351247 4.2408310 4.3123414 4.3674605 4.5188134 4.5723592 4.6440378 4.6611146 4.7241707 4.8398396 4.8627425 4.9608470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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)) : 0.020 3370.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.38889 131 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7123136 -0.8093480 -0.7702775 -0.6883776 -0.4403354 -0.4107479 0.4213633 0.4367392 0.4589268 0.5134190 0.5171836 0.6142021 0.6949178 0.7079861 0.7230195 0.7315186 0.7553559 0.7597653 0.8206736 1.0938225 1.1807157 1.3312924 1.3803007 1.4966031 1.5725190 1.7137871 1.8939853 2.1620547 2.2138272 2.2491071 2.3291853 2.3678367 2.4585801 2.6327671 2.8209426 2.8890704 2.9392102 3.1184850 3.2052907 3.2471531 3.3126475 3.4457914 3.5530948 3.5882374 3.6822191 3.7456375 3.7780108 3.8896782 3.9246325 3.9978395 4.0757369 4.1435776 4.2363739 4.2993281 4.3540195 4.4742490 4.5644782 4.6124744 4.6462499 4.7049144 4.7855937 4.8970513 4.9502022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 2230.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.55556 -0.44444 132 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127275 -0.8087605 -0.7553564 -0.6855236 -0.4473420 -0.4211333 0.4252643 0.4388578 0.4414732 0.5004547 0.5195976 0.6089613 0.6964910 0.7095694 0.7246614 0.7403497 0.7595177 0.7627774 0.8096795 1.0968364 1.1734368 1.3227757 1.3943175 1.5093651 1.5509396 1.7106309 1.8731754 2.1581754 2.2080600 2.2867336 2.3358618 2.4158655 2.5132909 2.6354702 2.8730138 2.9030994 2.9094294 3.1376461 3.1537859 3.2241896 3.3331810 3.4870277 3.5421572 3.6007905 3.6983438 3.7042200 3.7276156 3.8056259 3.8869686 4.0382275 4.0616964 4.1553705 4.2180812 4.3001279 4.3638559 4.4595449 4.5060603 4.5761076 4.6561021 4.7116671 4.7658677 4.8977308 4.9014156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 399 2 allocate phsc 0.0 MB dimensions 399 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 2117.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6352.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1693.90 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.11111 0.00000 133 MATRIX SIZE 399 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7127314 -0.8295324 -0.7035883 -0.6953936 -0.5154977 -0.3743847 0.3665278 0.4494369 0.4507533 0.4997066 0.5848563 0.5924957 0.6925001 0.7170000 0.7196441 0.7326862 0.7729136 0.7762168 0.8091813 1.0757558 1.1899570 1.3726762 1.3727565 1.4806505 1.4934211 1.8119980 1.9060685 1.9447288 2.1293973 2.1660618 2.4973233 2.5550955 2.6217949 2.7296238 2.7915549 2.8708056 3.0236138 3.0783846 3.1197825 3.2692974 3.3502779 3.3722782 3.4807189 3.5311681 3.6395142 3.7788979 3.7812345 3.8975129 3.9436606 3.9816805 4.0171190 4.0479250 4.1115761 4.1957196 4.3609711 4.4356505 4.5601269 4.6837201 4.7081080 4.7284219 4.8575759 4.8871902 4.9770979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 403 2 allocate phsc 0.0 MB dimensions 403 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 6545.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1745.36 Mflops Seclr4(Backtransform (CPU)) : 0.010 251.73 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.16667 -0.05556 134 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7123172 -0.8344435 -0.7169840 -0.6971960 -0.5062533 -0.3642614 0.3566650 0.4604485 0.4652145 0.5137571 0.5794391 0.5963000 0.6924434 0.7118918 0.7168633 0.7323346 0.7607168 0.7727071 0.8217459 1.0735366 1.1981435 1.3436484 1.3895809 1.4740324 1.5208891 1.8020660 1.9225396 1.9748908 2.1059394 2.1241681 2.4416224 2.5548300 2.5966435 2.6953743 2.7651202 2.9311896 3.0002355 3.0577648 3.1647253 3.2551405 3.3242402 3.3829612 3.4629358 3.5465259 3.5975392 3.7929994 3.8164896 3.8664166 3.9480740 4.0117338 4.0989578 4.1239185 4.1368058 4.2653785 4.3785092 4.4319244 4.5728115 4.5925680 4.7088819 4.7779473 4.9030755 4.9432697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1476.22 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.22222 -0.11111 135 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7119791 -0.8351588 -0.7346016 -0.6980327 -0.4912239 -0.3605492 0.3538997 0.4676766 0.4778357 0.5244324 0.5686753 0.6004779 0.6942716 0.7057234 0.7150274 0.7318376 0.7485834 0.7702411 0.8334853 1.0764623 1.2023034 1.3204538 1.3888199 1.4698175 1.5676405 1.7823762 1.9536562 1.9774902 2.0940729 2.1267619 2.3791991 2.5215708 2.5825024 2.6584333 2.7284074 2.9166370 2.9979583 3.1257876 3.2207580 3.2379051 3.2806149 3.4375252 3.4603084 3.5332701 3.5927191 3.7396029 3.8153268 3.8646040 3.9916531 4.0652272 4.1613446 4.1663845 4.1960875 4.3229087 4.3443206 4.4114175 4.5332265 4.5910643 4.7083341 4.8025158 4.9054656 4.9556229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 2230.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.27778 -0.16667 136 MATRIX SIZE 406 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7117580 -0.8312836 -0.7535106 -0.6977689 -0.4735444 -0.3637197 0.3582840 0.4692380 0.4875257 0.5307884 0.5530631 0.6063367 0.6964492 0.7008784 0.7145507 0.7293359 0.7419961 0.7670357 0.8416842 1.0818371 1.2032575 1.3073531 1.3811871 1.4684914 1.6143008 1.7613556 1.9443104 2.0038551 2.1041434 2.1566690 2.3238908 2.4585288 2.5938511 2.6145704 2.6981397 2.8955150 2.9890210 3.1667520 3.2147208 3.2600785 3.3325655 3.4321707 3.5118554 3.5344523 3.6120148 3.6982141 3.7755653 3.8856015 3.9915387 4.1016274 4.1523126 4.2003992 4.2397349 4.2860129 4.3983822 4.4137413 4.5407834 4.5919418 4.7170653 4.7932200 4.8921978 4.9225462 4.9983617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1509.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.33333 -0.22222 137 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7116807 -0.8227107 -0.7715114 -0.6964513 -0.4555408 -0.3737977 0.3690591 0.4647115 0.4940258 0.5314922 0.5354644 0.6130927 0.6947503 0.7024099 0.7154105 0.7271247 0.7400435 0.7629747 0.8442379 1.0862952 1.2015923 1.3071233 1.3723974 1.4703776 1.6437993 1.7457312 1.9123168 2.0565233 2.1254006 2.1876831 2.2873101 2.4170832 2.5345310 2.6253817 2.6911138 2.8734686 2.9850271 3.1462245 3.2395622 3.2648098 3.3642105 3.4669375 3.5351548 3.6062034 3.6199953 3.6760388 3.7409729 3.8960117 3.9617882 4.0915232 4.1314170 4.1488027 4.2707777 4.3094285 4.4126205 4.4421418 4.5649331 4.6456369 4.7166944 4.7347983 4.8157885 4.9087881 4.9764667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 410 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 410 2 allocate phsc 0.0 MB dimensions 410 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 2297.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6892.10 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1837.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.38889 -0.27778 138 MATRIX SIZE 410 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7117567 -0.8096703 -0.7870738 -0.6942491 -0.4388220 -0.3902604 0.3846751 0.4560528 0.4944984 0.5171781 0.5303663 0.6180619 0.6939661 0.7051170 0.7177718 0.7288836 0.7395131 0.7589697 0.8405763 1.0885058 1.1972975 1.3180913 1.3659412 1.4758786 1.6404852 1.7411955 1.8870291 2.1114491 2.1552206 2.1958132 2.2884905 2.4092765 2.4611570 2.6260892 2.7244793 2.8567848 2.9766071 3.1279422 3.2523160 3.2924869 3.3353272 3.4784907 3.5549004 3.5763139 3.6571335 3.7077500 3.7946698 3.8873500 3.9450665 4.0325896 4.0786821 4.1706887 4.2562370 4.2868009 4.4255945 4.4699856 4.5606808 4.6642992 4.6987192 4.7389765 4.8116597 4.8372107 4.9339210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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 6841.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1824.48 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 -0.33333 139 MATRIX SIZE 409 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7119764 -0.8010349 -0.7907988 -0.6914372 -0.4255788 -0.4109869 0.4030171 0.4459815 0.4800164 0.5135634 0.5236205 0.6187785 0.6942164 0.7069419 0.7211996 0.7322867 0.7431890 0.7568795 0.8319223 1.0901541 1.1902481 1.3310956 1.3664843 1.4849542 1.6100226 1.7351008 1.8792691 2.1501275 2.1953702 2.2009560 2.3196563 2.3883849 2.4276937 2.6264844 2.7802774 2.8536397 2.9615957 3.1199785 3.2650850 3.2691811 3.3228730 3.4376344 3.5329192 3.5852390 3.6788537 3.7447419 3.8674275 3.8910896 3.9332214 3.9505948 4.0918798 4.1588652 4.2454562 4.2563436 4.3960437 4.4843415 4.5650006 4.6089091 4.6868277 4.7723146 4.7915548 4.8370314 4.9322259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.11111 0.00000 140 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7120353 -0.8429986 -0.7088025 -0.6998530 -0.5208562 -0.3467573 0.3365445 0.4753087 0.4786391 0.5237291 0.5871321 0.5946334 0.6897571 0.7107841 0.7117736 0.7256040 0.7667059 0.7702952 0.8327750 1.0560860 1.2139296 1.3180994 1.4278534 1.4655062 1.5202368 1.8437561 1.9197969 1.9385797 2.0475809 2.0732884 2.5054074 2.5627198 2.6055352 2.7164257 2.7463604 2.9275693 3.0037930 3.0165125 3.1710703 3.2326278 3.3160868 3.3535015 3.4573752 3.5002476 3.6425553 3.7477121 3.8908737 3.9217283 3.9544162 4.0177398 4.0197460 4.1522210 4.2017566 4.2857179 4.3429954 4.5734011 4.6131854 4.6324434 4.7108507 4.7837913 4.8588127 4.9198559 4.9653694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 2197.98 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.16667 -0.05556 141 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7117597 -0.8441495 -0.7226874 -0.7009510 -0.5089827 -0.3426958 0.3322618 0.4827349 0.4915542 0.5321022 0.5782036 0.5966592 0.6918458 0.7053687 0.7088612 0.7246885 0.7583916 0.7681969 0.8440631 1.0578768 1.2186690 1.2976427 1.4152075 1.4621004 1.5815631 1.8306502 1.9090133 1.9381273 2.0517073 2.0731833 2.4533852 2.5522857 2.5854572 2.6845306 2.7157734 2.9019013 3.0067772 3.1018425 3.1955054 3.2522980 3.3059263 3.3488132 3.4452705 3.5206616 3.6032166 3.6820756 3.9057995 3.9400443 3.9908333 4.0525179 4.1023082 4.1871087 4.2203488 4.3337135 4.3541020 4.5251813 4.5627611 4.6091692 4.7078796 4.8166712 4.8607534 4.9542584 4.9971102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 403 2 allocate phsc 0.0 MB dimensions 403 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 2181.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6545.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1745.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.22222 -0.11111 142 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7115795 -0.8407897 -0.7409257 -0.7007825 -0.4910776 -0.3461169 0.3357629 0.4840573 0.5014088 0.5368896 0.5628505 0.6013661 0.6958063 0.7007147 0.7079698 0.7241772 0.7495513 0.7657990 0.8515822 1.0654815 1.2187800 1.2870210 1.3982643 1.4609906 1.6445605 1.8062459 1.8688051 1.9709865 2.0648302 2.1063629 2.3918088 2.4995701 2.5987344 2.6453057 2.6804667 2.8787297 3.0068613 3.1950921 3.2042608 3.2697432 3.3009198 3.4095146 3.4488769 3.5378185 3.5562231 3.6569329 3.8541672 3.9541862 4.0311789 4.0669382 4.1799168 4.1947698 4.2372528 4.2888582 4.3925105 4.4930892 4.5750021 4.5761634 4.7431109 4.7816461 4.8513607 4.9540629 4.9727018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 2214.34 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.27778 -0.16667 143 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7115163 -0.8328711 -0.7600558 -0.6994661 -0.4708646 -0.3567109 0.3466067 0.4784875 0.5082815 0.5377077 0.5429729 0.6085937 0.6959184 0.7017772 0.7092958 0.7250214 0.7420696 0.7626200 0.8534075 1.0747609 1.2149272 1.2889884 1.3816496 1.4626480 1.6893292 1.7806763 1.8416478 2.0153174 2.0847269 2.1474286 2.3338614 2.4494416 2.5871204 2.6310475 2.6559557 2.8602165 3.0051306 3.1770537 3.2113271 3.2970680 3.4036550 3.4257015 3.5005673 3.5345937 3.5663577 3.6656841 3.7499205 3.9438944 4.0367073 4.1122642 4.1269124 4.1676832 4.2752660 4.3115908 4.3958652 4.4860376 4.5563882 4.6481616 4.7083800 4.7682587 4.7969986 4.9169295 4.9463628 4.9891899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 -0.22222 144 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7115779 -0.8210102 -0.7772865 -0.6971933 -0.4516570 -0.3730238 0.3635597 0.4681165 0.5121792 0.5202674 0.5357948 0.6152935 0.6947077 0.7040223 0.7131753 0.7290532 0.7360443 0.7596699 0.8492794 1.0825306 1.2075767 1.3022179 1.3689428 1.4675931 1.6831082 1.7647947 1.8475148 2.0649702 2.1152671 2.1804065 2.2929468 2.4201469 2.5274603 2.6290150 2.6795622 2.8493644 2.9938003 3.1470277 3.2276909 3.3300882 3.3557264 3.5155645 3.5511272 3.5604575 3.6005796 3.6579283 3.7161389 3.9110507 4.0303447 4.0427321 4.1014650 4.1843591 4.2565876 4.3502625 4.3800655 4.5084416 4.5426239 4.6679852 4.6954793 4.7361919 4.7842757 4.8894428 4.9289587 4.9988764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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)) : 0.020 3370.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2247.30 Mflops Seclr4(Backtransform (CPU)) : 0.010 260.90 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.11111 0.00000 145 MATRIX SIZE 407 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7115806 -0.8511663 -0.7121517 -0.7027358 -0.5242874 -0.3287948 0.3170543 0.4966940 0.5019674 0.5386926 0.5849062 0.5919506 0.6889922 0.7028905 0.7031924 0.7210680 0.7648604 0.7685633 0.8540417 1.0423161 1.2309457 1.2769589 1.4375137 1.4567641 1.6095416 1.8379147 1.8791906 1.9286299 2.0112663 2.0352992 2.5216449 2.5713505 2.5903292 2.7003592 2.7088560 2.9028849 2.9826908 3.0887182 3.1442524 3.2753648 3.2948732 3.3411945 3.4407900 3.4796634 3.5770838 3.7045793 3.9223657 4.0005108 4.0103149 4.0303857 4.0969700 4.2206298 4.2527356 4.3589283 4.3599957 4.5361683 4.5843055 4.7145693 4.7492041 4.7561697 4.8450775 4.9252960 4.9784318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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)) : 0.020 3200.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2133.33 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.16667 -0.05556 146 MATRIX SIZE 400 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7114629 -0.8490431 -0.7256777 -0.7029329 -0.5104561 -0.3311797 0.3192881 0.4972317 0.5098868 0.5415141 0.5739728 0.5941422 0.6939559 0.6994238 0.7016115 0.7206837 0.7582397 0.7668922 0.8594230 1.0491682 1.2306647 1.2695841 1.4198543 1.4562376 1.6794831 1.7943666 1.8480802 1.9444545 2.0360768 2.0567767 2.4680643 2.5408426 2.5905168 2.6717049 2.6831178 2.8767536 3.0075281 3.1586228 3.1981022 3.2792480 3.2969224 3.3315612 3.4335832 3.5066999 3.5230756 3.7031426 3.9305467 3.9632092 4.0290216 4.0997032 4.1078208 4.2182012 4.2766967 4.3119544 4.4109614 4.5052824 4.5510027 4.7019553 4.7411421 4.7793276 4.8330755 4.9031495 4.9911250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.22222 -0.11111 147 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7114407 -0.8426625 -0.7431068 -0.7017319 -0.4910832 -0.3410482 0.3294594 0.4904147 0.5126526 0.5411010 0.5579449 0.6009574 0.6969116 0.7012644 0.7018473 0.7215997 0.7500292 0.7645961 0.8590544 1.0614843 1.2250398 1.2740551 1.3997049 1.4579839 1.7233600 1.7775465 1.8161089 1.9759431 2.0543450 2.1025555 2.3993027 2.4912367 2.6126258 2.6322578 2.6609252 2.8635774 3.0159725 3.1841651 3.2230661 3.2989723 3.3261331 3.4017923 3.4277343 3.4985280 3.5394412 3.6965993 3.8219229 3.9931974 4.0403445 4.0955525 4.1691419 4.1985897 4.2251559 4.3062559 4.4377146 4.4586382 4.6039185 4.6691942 4.7159934 4.7753862 4.7994938 4.8969160 4.9456232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.11111 0.00000 148 MATRIX SIZE 402 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7114226 -0.8539028 -0.7133046 -0.7037313 -0.5254670 -0.3225413 0.3102869 0.5057271 0.5120033 0.5437483 0.5826633 0.5892587 0.6895454 0.6987275 0.6996162 0.7196634 0.7646151 0.7683398 0.8630205 1.0374087 1.2371661 1.2612249 1.4375001 1.4539299 1.7138289 1.7333484 1.8806980 1.9316773 2.0108708 2.0209180 2.5323419 2.5753701 2.5822319 2.6929832 2.6936260 2.8890066 2.9724458 3.1255714 3.1551356 3.2816917 3.2876572 3.3336573 3.4346516 3.4728943 3.5165881 3.7357817 3.9238941 4.0053498 4.0081022 4.0749449 4.1332500 4.2465403 4.2573685 4.3821421 4.4405822 4.4875769 4.5193188 4.6943256 4.8042895 4.8242868 4.8339997 4.8913396 4.9696374 4.9841077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.22222 0.00000 149 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7142157 -0.7927269 -0.7028939 -0.6816719 -0.4898420 -0.4453396 0.4001301 0.4011198 0.4483608 0.4556912 0.5519319 0.5822271 0.7022220 0.7158816 0.7229148 0.7555953 0.7760116 0.7831103 0.7978576 1.1144573 1.1421224 1.2434402 1.4647307 1.5236219 1.5378546 1.7232723 1.8635762 1.9713562 2.2700911 2.4109507 2.4476880 2.5375467 2.6625783 2.6949915 2.7312043 2.9145761 2.9711988 3.1809662 3.2055359 3.3526750 3.4460965 3.5249001 3.5357288 3.5511907 3.5960137 3.6412359 3.6623150 3.7293650 3.8046982 3.8498335 4.0265247 4.0755475 4.1628058 4.2031318 4.2905859 4.4008035 4.4177402 4.5335406 4.5767578 4.6366505 4.8069825 4.8140230 4.8932679 4.9193324 4.9687829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 401 2 allocate phsc 0.0 MB dimensions 401 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 6448.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1719.50 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.27778 -0.05556 150 MATRIX SIZE 401 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7136229 -0.8044994 -0.7163611 -0.6839167 -0.4846105 -0.4257173 0.4108969 0.4142975 0.4443696 0.4703505 0.5472933 0.5900774 0.6998541 0.7135876 0.7232296 0.7501674 0.7687048 0.7822859 0.7949103 1.1117803 1.1529007 1.2776700 1.4355739 1.5205941 1.5279308 1.7104241 1.8807396 2.0281709 2.2346726 2.3620738 2.4025740 2.5180312 2.6150276 2.6732069 2.7876058 2.9047749 2.9896606 3.1151707 3.1577562 3.2992484 3.4305278 3.5048982 3.5444742 3.5540397 3.5985169 3.6860576 3.7148702 3.7354989 3.7938511 3.9472092 4.0196224 4.1272830 4.2119082 4.2567172 4.2920464 4.4019273 4.4803139 4.5437281 4.5993085 4.7162839 4.8190716 4.9136668 4.9312104 4.9662659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 2197.98 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.33333 -0.11111 151 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7130650 -0.8139052 -0.7290866 -0.6863330 -0.4811372 -0.4064311 0.4178711 0.4273403 0.4393771 0.4901961 0.5424888 0.5954994 0.6980963 0.7105002 0.7221183 0.7394810 0.7608815 0.7828744 0.8018997 1.1091001 1.1603363 1.3041828 1.4125073 1.5093120 1.5337243 1.6917149 1.9189726 2.0871550 2.2142442 2.3082756 2.3465768 2.5053170 2.5453553 2.6454695 2.8217237 2.8867817 3.0231478 3.0870970 3.1330052 3.2559602 3.4218269 3.4610131 3.4770104 3.5812780 3.6261306 3.7211544 3.7727883 3.7974815 3.8262642 3.9860039 4.0287065 4.1624900 4.2397124 4.2845024 4.3404737 4.4194208 4.5187785 4.5610118 4.6277589 4.7491550 4.8056006 4.9229184 4.9879770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 2197.98 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.98 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.38889 -0.16667 152 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7126098 -0.8206320 -0.7394363 -0.6884100 -0.4790579 -0.3903097 0.4216587 0.4321836 0.4452212 0.5054304 0.5381970 0.5987877 0.6965528 0.7062900 0.7200404 0.7256956 0.7622175 0.7815343 0.8119559 1.1082105 1.1644012 1.3168529 1.3990039 1.4992844 1.5405134 1.6807929 1.9716983 2.1332840 2.2026516 2.2798224 2.2892577 2.4552486 2.5054050 2.6133593 2.8024585 2.9139695 3.0217116 3.0613388 3.1386407 3.2482842 3.4153000 3.4344710 3.4493756 3.6076523 3.6375690 3.7322105 3.8146413 3.8330079 3.8974067 3.9661457 4.0698737 4.1756663 4.2447692 4.3009486 4.3931693 4.4487682 4.5402373 4.6130875 4.6542298 4.7031372 4.8756545 4.8986985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1487.19 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.44444 -0.22222 153 MATRIX SIZE 406 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7123122 -0.8246256 -0.7461742 -0.6897946 -0.4779837 -0.3796391 0.4240020 0.4325462 0.4530958 0.5144425 0.5355612 0.6004134 0.6931109 0.7032795 0.7150037 0.7209405 0.7662163 0.7793811 0.8197963 1.1090883 1.1659660 1.3180359 1.3943902 1.4932344 1.5407491 1.6825461 2.0318624 2.1379491 2.1887780 2.2407516 2.3126917 2.3967717 2.4644423 2.5934825 2.7815490 2.9506761 3.0118215 3.0490680 3.1135143 3.2399661 3.3947676 3.4439194 3.5006879 3.6233797 3.6456339 3.7208719 3.8428064 3.8584396 3.8900399 3.9836743 4.0842747 4.1669586 4.2597894 4.3110901 4.4096313 4.5057351 4.5684558 4.6344912 4.6614124 4.7295709 4.8881031 4.9350782 4.9478805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 2230.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.50000 -0.27778 154 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7122089 -0.8259441 -0.7485115 -0.6902792 -0.4776551 -0.3759087 0.4252029 0.4322617 0.4560745 0.5171494 0.5349392 0.6008794 0.6906109 0.7028896 0.7125397 0.7203888 0.7687177 0.7778085 0.8227415 1.1098158 1.1662747 1.3169034 1.3936767 1.4912932 1.5392672 1.6858705 2.0855751 2.0984259 2.1980011 2.2145038 2.3533937 2.3717655 2.4256462 2.5888951 2.7741828 2.9728990 2.9963265 3.0704036 3.0791345 3.2325118 3.3868064 3.4442271 3.5543130 3.6292493 3.6739030 3.6744955 3.8551912 3.8588820 3.8816060 4.0037101 4.0603541 4.1729168 4.2769327 4.3183280 4.4110116 4.5383458 4.5826159 4.6239755 4.6455209 4.7982916 4.8673879 4.9277658 4.9630670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.22222 0.00000 155 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7133898 -0.8110263 -0.7133630 -0.6880205 -0.4915430 -0.4123537 0.4091535 0.4248373 0.4290078 0.4771445 0.5623847 0.5916883 0.6975294 0.7154366 0.7232165 0.7455682 0.7722401 0.7799062 0.7956451 1.1048815 1.1602522 1.2998709 1.4200161 1.5089500 1.5161832 1.7440278 1.8828617 1.9991394 2.2087433 2.3084557 2.4224643 2.5193799 2.6304807 2.6797324 2.8328663 2.8739527 3.0088764 3.1071157 3.1185326 3.3104219 3.4483237 3.4537873 3.4854762 3.5905629 3.6391528 3.6613478 3.6651226 3.7673512 3.8827006 3.9630524 4.0474857 4.1770867 4.1817058 4.2062224 4.2440575 4.3758470 4.4595398 4.5997595 4.6220334 4.7189669 4.8691235 4.8991730 4.9780982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 402 2 allocate phsc 0.0 MB dimensions 402 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 2165.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6496.48 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1732.39 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.27778 -0.05556 156 MATRIX SIZE 402 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7128728 -0.8177781 -0.7286912 -0.6903105 -0.4813938 -0.3997275 0.4019931 0.4354171 0.4405184 0.4952199 0.5565379 0.5982812 0.6962334 0.7121484 0.7221230 0.7445139 0.7567514 0.7759649 0.8057276 1.1022498 1.1680806 1.3263047 1.3931876 1.4981096 1.5287906 1.7365133 1.9013207 2.0476708 2.1867984 2.2595740 2.3677032 2.5119160 2.5750454 2.6441980 2.8400549 2.9189054 3.0301049 3.0564865 3.1110083 3.2603428 3.4228112 3.4345063 3.5090889 3.5524109 3.6600093 3.6962793 3.7184344 3.8250673 3.8676878 4.0270979 4.0713067 4.1590205 4.2072153 4.2619328 4.3021517 4.4084300 4.4945637 4.5516129 4.6190102 4.7969145 4.8682376 4.9654710 4.9846333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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)) : 0.020 3296.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2197.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.11111 157 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7124318 -0.8213711 -0.7438310 -0.6922998 -0.4710947 -0.3902321 0.3981470 0.4407176 0.4550240 0.5099169 0.5496223 0.6027068 0.6958106 0.7078008 0.7201397 0.7371981 0.7493645 0.7737663 0.8171128 1.1019658 1.1730614 1.3335035 1.3795663 1.4893143 1.5502367 1.7223735 1.9403039 2.0817607 2.1714076 2.2374978 2.3089362 2.5000746 2.5163263 2.6074223 2.7985475 2.9643507 3.0047803 3.0587208 3.1500397 3.2499113 3.3959358 3.4203771 3.4786441 3.5597653 3.7096979 3.7172194 3.7498243 3.8604585 3.8816799 4.0579693 4.0741218 4.1577979 4.2280472 4.3043068 4.3501444 4.4413829 4.5238660 4.5372710 4.6394742 4.7880725 4.9081991 4.9163686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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)) : 0.020 3346.17 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2230.78 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.38889 -0.16667 158 MATRIX SIZE 406 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7121202 -0.8219519 -0.7567450 -0.6935082 -0.4623171 -0.3847244 0.3989228 0.4424071 0.4663342 0.5194347 0.5425513 0.6058726 0.6948780 0.7035936 0.7183026 0.7265336 0.7520562 0.7714225 0.8264526 1.1033857 1.1758331 1.3247590 1.3788322 1.4839842 1.5707089 1.7122364 1.9918950 2.0789676 2.1600339 2.2501623 2.2719802 2.4332062 2.5096341 2.5738157 2.7652322 2.9730685 2.9796171 3.0902462 3.1438320 3.2802029 3.3724678 3.4434955 3.4588013 3.5903003 3.7177035 3.7562812 3.7653422 3.8508745 3.8906976 4.0594904 4.1062521 4.1442880 4.2431882 4.2611103 4.4131420 4.4880786 4.5589916 4.5720989 4.6924327 4.7538643 4.8682305 4.9247586 4.9955236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 2263.91 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.44444 -0.22222 159 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7119759 -0.8203473 -0.7653782 -0.6937070 -0.4559520 -0.3839994 0.4032356 0.4407071 0.4723139 0.5227766 0.5367062 0.6084361 0.6926094 0.7029386 0.7165800 0.7224828 0.7551716 0.7685353 0.8311107 1.1043736 1.1770484 1.3184301 1.3794369 1.4824376 1.5815001 1.7087692 2.0407402 2.0482734 2.1717630 2.2143094 2.3165734 2.3946411 2.4646175 2.5704078 2.7516178 2.9510593 2.9871594 3.1081516 3.1413437 3.2675344 3.3604583 3.4538213 3.5135915 3.6351609 3.6863657 3.7465579 3.7835393 3.8560204 3.8950135 4.0508379 4.0678992 4.1798217 4.2173107 4.2707955 4.4362105 4.5259487 4.5852496 4.6102667 4.7198640 4.7343588 4.8585214 4.8965587 4.9865361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1509.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.27778 160 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7120166 -0.8180655 -0.7675905 -0.6928630 -0.4525767 -0.3882751 0.4090254 0.4372892 0.4710262 0.5213830 0.5324057 0.6100896 0.6928100 0.7041352 0.7169631 0.7231353 0.7563212 0.7663797 0.8297178 1.1033790 1.1768714 1.3210407 1.3790847 1.4846982 1.5810827 1.7076697 1.9904445 2.0998110 2.1804333 2.2112996 2.3397280 2.4025108 2.4219123 2.5792097 2.7620732 2.9406986 2.9997445 3.0721263 3.1703977 3.2655427 3.3604895 3.4637054 3.5010439 3.6221008 3.6981428 3.7600589 3.7784380 3.8721422 3.8849802 4.0458435 4.0687266 4.1729355 4.2121410 4.2678983 4.4223655 4.5296377 4.5876095 4.6362598 4.6768892 4.7208345 4.8417434 4.9387622 4.9954191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.55556 -0.33333 161 MATRIX SIZE 406 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7122371 -0.8162057 -0.7621834 -0.6911078 -0.4529817 -0.3966605 0.4143763 0.4340445 0.4619498 0.5157200 0.5311188 0.6097943 0.6947071 0.7065931 0.7198378 0.7284787 0.7549251 0.7663575 0.8227565 1.1016605 1.1748115 1.3291551 1.3790587 1.4908373 1.5693346 1.7100642 1.9390776 2.1283702 2.1852883 2.2505637 2.3056641 2.4275884 2.4539548 2.5903571 2.7977140 2.9411965 2.9992174 3.0485719 3.1758232 3.2712214 3.3662139 3.4438928 3.4865869 3.5885027 3.7171774 3.7550899 3.7674452 3.8483675 3.9062242 4.0406842 4.0668324 4.1818426 4.2243326 4.2630781 4.3993886 4.4663962 4.5570918 4.6066576 4.6470483 4.7383197 4.8627157 4.9183085 4.9719554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.010 262.18 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.61111 -0.38889 162 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7126109 -0.8141182 -0.7502366 -0.6887248 -0.4584266 -0.4069618 0.4184025 0.4319844 0.4473608 0.5040694 0.5345653 0.6066275 0.6960273 0.7094965 0.7226284 0.7391032 0.7550425 0.7676626 0.8123447 1.1019073 1.1702419 1.3289946 1.3864607 1.5005864 1.5498863 1.7172956 1.8971242 2.1202267 2.1994785 2.2894101 2.3007101 2.4562275 2.5144684 2.6063026 2.8543532 2.9304110 2.9698591 3.0712396 3.1542322 3.2397419 3.3708590 3.4728152 3.5167172 3.5668524 3.6946622 3.7178314 3.7624689 3.8127025 3.8552098 4.0364842 4.0878782 4.1960637 4.2292753 4.2566539 4.3722686 4.4201348 4.5001710 4.5868020 4.6056084 4.7741967 4.8745713 4.8872656 4.9356870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.010 257.07 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 -0.44444 163 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7130922 -0.8104571 -0.7341236 -0.6861411 -0.4696310 -0.4167841 0.4179190 0.4305071 0.4346891 0.4881366 0.5404989 0.6001125 0.6976086 0.7116985 0.7239428 0.7465277 0.7619584 0.7725159 0.8015327 1.1055201 1.1628863 1.3093630 1.4073980 1.5125943 1.5325063 1.7198912 1.8763743 2.0817086 2.2076020 2.3256601 2.3498899 2.4834609 2.5768510 2.6314320 2.8687559 2.9153315 2.9621054 3.1072496 3.1080076 3.2544479 3.3925708 3.5206355 3.5345626 3.5684326 3.6502331 3.6766455 3.7630248 3.7681259 3.7744676 4.0213867 4.0809515 4.1853001 4.2075481 4.2522610 4.3094967 4.4125010 4.5312614 4.5343687 4.5862452 4.7908120 4.8190490 4.8955289 4.9417824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 2214.34 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1771.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.22222 0.00000 164 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7126132 -0.8258371 -0.7226856 -0.6942699 -0.4934968 -0.3823885 0.3777984 0.4465975 0.4527422 0.5035484 0.5696211 0.5980233 0.6942152 0.7130989 0.7199594 0.7387111 0.7613236 0.7715895 0.8123507 1.0889672 1.1821651 1.3557987 1.3697854 1.4855532 1.5221993 1.7757259 1.9027083 2.0093593 2.1469039 2.1923164 2.4105795 2.5231189 2.5972236 2.6614715 2.8117806 2.9402308 2.9950822 3.0864684 3.1129832 3.2719431 3.3679402 3.4232148 3.4509328 3.5945913 3.6027067 3.7337829 3.7575437 3.8699951 3.9204455 4.0315381 4.0389225 4.1120737 4.1972808 4.2739252 4.3547418 4.3986909 4.4854019 4.5784525 4.6524977 4.8026374 4.9288786 4.9499814 4.9971053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 405 2 allocate phsc 0.0 MB dimensions 405 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 6643.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1476.22 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.27778 -0.05556 165 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7122129 -0.8279010 -0.7390950 -0.6962693 -0.4796712 -0.3764930 0.3721710 0.4531396 0.4682770 0.5165076 0.5616330 0.6024257 0.6944024 0.7092288 0.7172540 0.7390852 0.7481291 0.7676679 0.8244853 1.0897907 1.1871255 1.3424174 1.3691478 1.4788932 1.5550888 1.7691663 1.9215686 2.0264602 2.1265234 2.1830240 2.3574655 2.5181533 2.5471991 2.6214387 2.7686610 2.9539993 3.0058633 3.1185164 3.1577261 3.2367111 3.3509420 3.4204833 3.4709934 3.5561162 3.6299305 3.7544770 3.7791869 3.8554446 3.9304059 4.0492112 4.0846763 4.1462777 4.2553759 4.3434397 4.3632942 4.4126196 4.4995838 4.5100880 4.6469406 4.8453681 4.9333137 4.9402837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.98 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.33333 -0.11111 166 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7119155 -0.8259812 -0.7561267 -0.6974181 -0.4640818 -0.3762221 0.3727544 0.4549308 0.4815183 0.5254789 0.5516837 0.6058398 0.6951319 0.7046576 0.7156268 0.7350952 0.7419035 0.7653173 0.8347087 1.0935476 1.1894544 1.3234844 1.3699753 1.4745912 1.5950386 1.7540157 1.9590585 2.0100317 2.1230170 2.2097298 2.3030054 2.4713711 2.5419125 2.5802390 2.7241862 2.9258887 3.0175892 3.1451982 3.1926617 3.2886910 3.3313397 3.4158119 3.4965055 3.5406991 3.6625368 3.7468503 3.7716614 3.8385877 3.9456913 4.1000434 4.1227300 4.1351048 4.2736847 4.2787009 4.4128491 4.4660157 4.5010784 4.5576041 4.6627617 4.8365539 4.8919757 4.9166595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1509.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.38889 -0.16667 167 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7117570 -0.8202290 -0.7717021 -0.6974381 -0.4489420 -0.3817149 0.3787920 0.4520086 0.4905073 0.5291485 0.5408373 0.6096216 0.6943913 0.7028893 0.7151307 0.7286923 0.7436819 0.7622780 0.8404392 1.0973177 1.1898176 1.3152907 1.3657787 1.4733929 1.6262498 1.7399016 1.9743944 2.0084155 2.1384667 2.2266664 2.2796788 2.4249290 2.5197242 2.5638653 2.7001744 2.9060768 3.0137426 3.1308784 3.2364799 3.3158479 3.3311192 3.4582178 3.4853082 3.5957704 3.6770698 3.7192182 3.7499801 3.8430781 3.9397207 4.0641041 4.1373149 4.1799418 4.2128588 4.2731584 4.4663925 4.4764080 4.5544481 4.6145390 4.6770181 4.7872537 4.8681713 4.8980854 4.9548264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 2263.91 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 -0.22222 168 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7117566 -0.8120536 -0.7832272 -0.6963211 -0.4359617 -0.3925320 0.3885842 0.4461363 0.4925297 0.5262949 0.5328115 0.6134001 0.6935948 0.7043089 0.7156497 0.7276248 0.7456162 0.7586000 0.8401600 1.0987065 1.1882591 1.3191514 1.3614320 1.4755852 1.6337195 1.7345592 1.9381063 2.0573859 2.1666532 2.2014230 2.3097491 2.4120026 2.4595443 2.5724125 2.7069045 2.8981743 3.0126310 3.1039833 3.2840704 3.3019452 3.3233675 3.4816565 3.4931493 3.6231664 3.6771703 3.6972239 3.7896055 3.8327364 3.9275511 4.0505700 4.1297665 4.1663313 4.2071707 4.2533590 4.4615102 4.5128578 4.5792454 4.6270637 4.6702856 4.7551339 4.8476772 4.9017222 4.9858463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 2263.91 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.27778 169 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7119144 -0.8080701 -0.7835671 -0.6942489 -0.4281421 -0.4059464 0.3997952 0.4398859 0.4834711 0.5237202 0.5268690 0.6151591 0.6941080 0.7065355 0.7178755 0.7312037 0.7479639 0.7551692 0.8340521 1.0982121 1.1844753 1.3316821 1.3595043 1.4813006 1.6136524 1.7377343 1.9059135 2.0997990 2.1808951 2.2107582 2.3292164 2.4103139 2.4346451 2.5756984 2.7447006 2.9051632 3.0153466 3.0717881 3.2722944 3.3065026 3.3316436 3.4421201 3.5129337 3.5618025 3.7036107 3.7311420 3.8311606 3.8336169 3.9298655 4.0147569 4.1223329 4.1737345 4.2080540 4.2353391 4.4334511 4.5084145 4.5440542 4.5629234 4.7076228 4.7954284 4.8376914 4.8895480 4.9503920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.55556 -0.33333 170 MATRIX SIZE 407 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7122111 -0.8113795 -0.7697067 -0.6915587 -0.4371223 -0.4097203 0.4103396 0.4349092 0.4663416 0.5163349 0.5282864 0.6131605 0.6948114 0.7083811 0.7210460 0.7366370 0.7531178 0.7544700 0.8239194 1.0985083 1.1783892 1.3400045 1.3657464 1.4901449 1.5801566 1.7351160 1.8897565 2.1227594 2.1882457 2.2555925 2.3042146 2.4174054 2.4745153 2.5836275 2.8025233 2.9238653 3.0013215 3.0553546 3.2376622 3.2517187 3.3352108 3.4608724 3.5266308 3.5505024 3.6912284 3.7307507 3.8153176 3.8423940 3.9074889 3.9997762 4.1661065 4.1691643 4.2125336 4.2304482 4.4149231 4.4478577 4.4777078 4.5916586 4.6598148 4.8223026 4.8463089 4.8802332 4.9342739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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)) : 0.020 3346.17 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2230.78 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.22222 0.00000 171 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7119795 -0.8366557 -0.7299624 -0.6994574 -0.4952969 -0.3582223 0.3494881 0.4675062 0.4810750 0.5243675 0.5723370 0.5993437 0.6929608 0.7092571 0.7122463 0.7309146 0.7551664 0.7663308 0.8338193 1.0733622 1.2039033 1.3210097 1.3918246 1.4695371 1.5622212 1.8081530 1.9196845 1.9696630 2.0838228 2.1252344 2.4117329 2.5336016 2.5717597 2.6521852 2.7375841 2.9168539 3.0499388 3.0818735 3.2149008 3.2390111 3.3012736 3.3886012 3.4301388 3.5696575 3.6036383 3.7380514 3.8183804 3.8910205 3.9763857 4.0338012 4.1178545 4.1593260 4.2016783 4.3374167 4.3914044 4.4814142 4.5245040 4.5284546 4.6558085 4.8526083 4.9268639 4.9608615 4.9847316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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 6692.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1784.62 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.27778 -0.05556 172 MATRIX SIZE 406 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7117229 -0.8346646 -0.7465843 -0.7008049 -0.4788883 -0.3589641 0.3493462 0.4692861 0.4951732 0.5317663 0.5620722 0.6014146 0.6946304 0.7052181 0.7100805 0.7303703 0.7467815 0.7633669 0.8439063 1.0788656 1.2055792 1.3048806 1.3825512 1.4665103 1.6162098 1.7981107 1.9320587 1.9431015 2.0856108 2.1563294 2.3598028 2.5087047 2.5529505 2.6141304 2.6882864 2.8915575 3.0732649 3.1495652 3.2412667 3.2648283 3.2889477 3.4071390 3.4413268 3.5727940 3.6077536 3.6762441 3.8219879 3.8794534 4.0071399 4.0653216 4.1355232 4.1618149 4.2797703 4.3241617 4.4072810 4.4531406 4.5413110 4.5577792 4.6446382 4.8619922 4.8761773 4.9562334 4.9885476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 412 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 412 2 allocate phsc 0.0 MB dimensions 412 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)) : 0.020 3496.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2331.15 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.33333 -0.11111 173 MATRIX SIZE 412 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7115786 -0.8282485 -0.7643863 -0.7008268 -0.4601344 -0.3665581 0.3559080 0.4653102 0.5058715 0.5352122 0.5481909 0.6051821 0.6953417 0.7027591 0.7101795 0.7304278 0.7406049 0.7604603 0.8495561 1.0865737 1.2040603 1.2995076 1.3693093 1.4657972 1.6649599 1.7779119 1.9031031 1.9739699 2.1016287 2.1951032 2.3073369 2.4613120 2.5649663 2.5730185 2.6516521 2.8757506 3.0627521 3.1482647 3.2711743 3.2948433 3.3684268 3.4069421 3.5015807 3.5593159 3.6182047 3.6502356 3.7685113 3.8668539 4.0154212 4.0708789 4.1139094 4.1971837 4.2467835 4.3643443 4.4159560 4.4541694 4.5575677 4.6128126 4.6758060 4.7858419 4.8370220 4.9371930 4.9699570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 411 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 411 2 allocate phsc 0.0 MB dimensions 411 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 2314.22 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6942.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1851.37 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.38889 -0.16667 174 MATRIX SIZE 411 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7115639 -0.8174404 -0.7813366 -0.6995557 -0.4414963 -0.3805032 0.3679628 0.4572189 0.5125489 0.5292767 0.5364861 0.6107150 0.6945396 0.7039354 0.7113295 0.7321618 0.7375260 0.7569770 0.8494216 1.0927226 1.1997866 1.3065170 1.3573622 1.4679298 1.6844706 1.7629321 1.8816876 2.0164984 2.1297279 2.2130287 2.2831887 2.4317022 2.5143370 2.5777082 2.6501107 2.8701071 3.0437816 3.1285346 3.2730927 3.3372847 3.3842765 3.4738908 3.5116237 3.5973914 3.6316239 3.6436481 3.7187224 3.8375365 4.0104073 4.0719378 4.1099335 4.1702292 4.2142651 4.3659102 4.4412049 4.4944588 4.5489037 4.6579403 4.6873993 4.7177743 4.8177449 4.9317946 4.9712291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 412 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 412 2 allocate phsc 0.0 MB dimensions 412 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 2331.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6993.45 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1864.92 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 -0.22222 175 MATRIX SIZE 412 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7116804 -0.8027841 -0.7957760 -0.6972340 -0.4254191 -0.3991164 0.3834512 0.4479506 0.5049827 0.5214871 0.5321646 0.6150075 0.6941523 0.7056936 0.7141230 0.7331409 0.7397250 0.7540716 0.8437043 1.0960589 1.1930445 1.3219153 1.3513485 1.4732050 1.6590556 1.7564444 1.8824710 2.0600394 2.1677674 2.1951982 2.3053940 2.4258313 2.4552330 2.5728971 2.6884079 2.8790557 3.0273875 3.1017743 3.2873567 3.3453387 3.3708268 3.4619899 3.5125912 3.5464395 3.6765550 3.7128007 3.7740456 3.8093122 3.9978213 4.0208994 4.1329717 4.1600684 4.1761577 4.3206569 4.4859970 4.4973209 4.5056570 4.6115178 4.7121603 4.7783439 4.8070038 4.9216611 4.9462170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 399 2 allocate phsc 0.0 MB dimensions 399 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 2117.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6352.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1693.90 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.22222 0.00000 176 MATRIX SIZE 399 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7115657 -0.8432244 -0.7345699 -0.7028665 -0.4965569 -0.3424135 0.3309819 0.4841730 0.5050519 0.5374491 0.5712955 0.5955870 0.6942625 0.7041041 0.7041063 0.7239395 0.7536563 0.7648571 0.8527886 1.0623769 1.2204852 1.2840941 1.4027327 1.4604413 1.6420809 1.8320038 1.8652120 1.9309821 2.0552696 2.1035519 2.4204942 2.5401510 2.5611465 2.6513457 2.6722058 2.8725971 3.0882955 3.1499184 3.2068798 3.2577971 3.2987465 3.3637350 3.4147459 3.5489863 3.5881464 3.6642611 3.9020486 3.9070242 3.9970995 4.0929496 4.1677801 4.1942540 4.2333933 4.3198963 4.3959547 4.5216483 4.5351400 4.6515553 4.6587879 4.8200636 4.8540306 4.9264486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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)) : 0.020 3395.87 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2263.91 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.27778 -0.05556 177 MATRIX SIZE 408 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7114621 -0.8380370 -0.7504971 -0.7032438 -0.4786146 -0.3495094 0.3371791 0.4791392 0.5144126 0.5396249 0.5595785 0.5976198 0.6961420 0.7018583 0.7047191 0.7247601 0.7469780 0.7620883 0.8569048 1.0725440 1.2173242 1.2810693 1.3851093 1.4605300 1.7005233 1.8145506 1.8301927 1.9470651 2.0691391 2.1473567 2.3650918 2.5031525 2.5693357 2.6130395 2.6293277 2.8606464 3.1141591 3.1642231 3.2311916 3.2997915 3.3241915 3.3993865 3.4206346 3.5578357 3.5752384 3.6706741 3.8093859 3.9056737 4.0001466 4.1061339 4.1448634 4.2433961 4.2612944 4.3037912 4.4014154 4.4955457 4.5776073 4.6358165 4.7099648 4.7773537 4.7957055 4.8866113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 410 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 410 2 allocate phsc 0.0 MB dimensions 410 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)) : 0.020 3446.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1837.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 -0.11111 178 MATRIX SIZE 410 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7114615 -0.8288853 -0.7673187 -0.7020187 -0.4588789 -0.3630962 0.3500471 0.4691155 0.5187393 0.5382787 0.5434568 0.6040982 0.6954197 0.7029097 0.7073043 0.7282663 0.7406272 0.7590603 0.8555590 1.0838093 1.2100403 1.2897810 1.3680787 1.4628643 1.7184599 1.7905269 1.8331327 1.9784619 2.0947756 2.1898489 2.3098853 2.4615276 2.5644602 2.5981821 2.6044090 2.8591413 3.0842335 3.1485778 3.2474175 3.3388614 3.3937161 3.4216399 3.5017105 3.5525562 3.5874137 3.6894013 3.6904870 3.8713464 4.0428414 4.0898047 4.0984891 4.2101133 4.2414886 4.3807781 4.4379821 4.4633629 4.5576886 4.6935902 4.6976915 4.7235512 4.7608551 4.9130078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 400 2 allocate phsc 0.0 MB dimensions 400 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)) : 0.020 3200.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2133.33 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.22222 0.00000 179 MATRIX SIZE 400 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7114219 -0.8454253 -0.7361456 -0.7040533 -0.4970085 -0.3368978 0.3245517 0.4908659 0.5154942 0.5418654 0.5700215 0.5922640 0.6974317 0.6992026 0.7007903 0.7214198 0.7534947 0.7646784 0.8606349 1.0584439 1.2267989 1.2700263 1.4041142 1.4575146 1.7304939 1.7655933 1.8410517 1.9349164 2.0464668 2.0991566 2.4256497 2.5419411 2.5623251 2.6421905 2.6517569 2.8587466 3.0922016 3.1926012 3.2066580 3.2581462 3.3038220 3.3544539 3.4089884 3.5304434 3.5421050 3.7114130 3.8665414 3.9558012 3.9771826 4.1298090 4.1900786 4.1967158 4.2798891 4.2895681 4.4006145 4.4976984 4.5699221 4.6994106 4.7471869 4.7777520 4.7852141 4.8608802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 406 2 allocate phsc 0.0 MB dimensions 406 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)) : 0.020 3346.17 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2230.78 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 0.00000 180 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7124324 -0.8197417 -0.7462072 -0.6927844 -0.4656641 -0.3946743 0.3946262 0.4409525 0.4575069 0.5093477 0.5488555 0.6055474 0.6951378 0.7102147 0.7204793 0.7426376 0.7510519 0.7642235 0.8173161 1.0998043 1.1747413 1.3461038 1.3669659 1.4898484 1.5516539 1.7489015 1.8972786 2.0739781 2.1672179 2.2403247 2.3283000 2.4851269 2.5369945 2.5958071 2.8152751 2.9683061 3.0096574 3.0609115 3.1463300 3.2342032 3.3940595 3.4489918 3.4913215 3.5715157 3.6327776 3.7562089 3.7618263 3.8320716 3.8809489 4.0237126 4.1043183 4.1694098 4.2599700 4.2865031 4.3624652 4.4287095 4.4770705 4.5153713 4.6097898 4.8639530 4.9037833 4.9086785 4.9820134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 410 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 410 2 allocate phsc 0.0 MB dimensions 410 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 6892.10 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1837.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.38889 -0.05556 181 MATRIX SIZE 410 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7120729 -0.8185859 -0.7627684 -0.6951476 -0.4504236 -0.3928161 0.3911546 0.4427850 0.4741692 0.5204375 0.5418233 0.6093249 0.6946804 0.7076534 0.7175950 0.7373754 0.7462103 0.7601475 0.8285938 1.1007836 1.1792427 1.3397600 1.3594302 1.4821689 1.5856549 1.7470581 1.9168713 2.0698820 2.1530975 2.2617153 2.2795185 2.4739328 2.4825286 2.5654075 2.7585133 2.9765726 2.9825594 3.1014924 3.1971580 3.2715877 3.3784735 3.4303073 3.4795455 3.5569857 3.6696487 3.7761351 3.7884815 3.8100976 3.9249800 4.0429398 4.1250724 4.1364139 4.2512366 4.2858221 4.4220275 4.4534332 4.4943000 4.5430440 4.6400647 4.8543312 4.8676613 4.9146185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.44444 -0.11111 182 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7118382 -0.8152666 -0.7758917 -0.6967990 -0.4388945 -0.3931808 0.3906578 0.4419930 0.4870686 0.5265274 0.5373755 0.6106191 0.6940654 0.7048479 0.7155732 0.7299650 0.7472680 0.7588506 0.8368954 1.1033768 1.1818964 1.3251810 1.3597149 1.4771494 1.6172215 1.7375026 1.9544912 2.0395947 2.1589926 2.2271132 2.3035184 2.4335183 2.4659038 2.5497267 2.7157534 2.9619336 2.9634119 3.1432077 3.2161921 3.3160863 3.3965132 3.4183120 3.4584426 3.5837012 3.7238470 3.7384980 3.7852330 3.8011483 3.9205954 4.0600560 4.1320942 4.1478202 4.2270131 4.2395343 4.4654980 4.5022912 4.5629984 4.5817191 4.6648577 4.8026517 4.8595612 4.9017303 4.9903945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 414 allocate HS 1.3 MB allocate Z 0.7 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 414 2 allocate phsc 0.0 MB dimensions 414 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 2365.26 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 7095.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1892.21 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.16667 183 MATRIX SIZE 414 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7117567 -0.8130503 -0.7814665 -0.6973879 -0.4344203 -0.3937822 0.3909250 0.4411908 0.4922194 0.5273362 0.5367147 0.6107900 0.6933870 0.7038303 0.7148953 0.7273151 0.7481208 0.7582804 0.8399366 1.1047426 1.1827792 1.3197170 1.3591474 1.4754406 1.6306007 1.7322559 1.9963498 2.0001538 2.1772671 2.1938835 2.3242892 2.4132544 2.4594542 2.5454437 2.6999670 2.9551268 2.9561345 3.1601247 3.2291794 3.3091925 3.3885312 3.4196038 3.4858314 3.6564400 3.6616972 3.7329039 3.7852173 3.7948408 3.9177433 4.0380718 4.1587945 4.1714553 4.2080843 4.2185137 4.4842587 4.5195100 4.5841061 4.6248980 4.6619600 4.7853600 4.8597768 4.8874816 4.9471403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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 6841.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1824.48 Mflops Seclr4(Backtransform (CPU)) : 0.010 259.29 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.33333 0.00000 184 MATRIX SIZE 409 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7118943 -0.8263433 -0.7554381 -0.6987934 -0.4631225 -0.3762850 0.3684592 0.4549111 0.4857812 0.5259881 0.5535098 0.6054509 0.6944546 0.7081526 0.7129156 0.7384747 0.7433538 0.7597065 0.8358385 1.0928170 1.1902647 1.3270027 1.3646528 1.4736941 1.5988560 1.7797607 1.9164233 2.0051633 2.1167463 2.2109282 2.3190034 2.5038509 2.5150181 2.5741794 2.7155849 2.9311450 3.0338053 3.1868388 3.1953823 3.2445771 3.3663498 3.3887542 3.4753710 3.5779752 3.6116262 3.7514596 3.7758525 3.8387466 3.9873149 4.0696867 4.0807799 4.1193712 4.3158390 4.3478988 4.4133982 4.4444217 4.4925140 4.5105527 4.6236228 4.8914839 4.8946223 4.9264105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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 6841.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 1520.40 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.38889 -0.05556 185 MATRIX SIZE 409 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7116737 -0.8209975 -0.7718767 -0.7005157 -0.4452661 -0.3816447 0.3699481 0.4520388 0.5010173 0.5320404 0.5454929 0.6062323 0.6946257 0.7056940 0.7108003 0.7362587 0.7403029 0.7561168 0.8444706 1.0986380 1.1911312 1.3162771 1.3550795 1.4701106 1.6461288 1.7738115 1.9325293 1.9720303 2.1268065 2.2452367 2.2738654 2.4712178 2.5098363 2.5415115 2.6633640 2.9185630 3.0108624 3.2152365 3.2570368 3.3230934 3.3641235 3.3831742 3.4955370 3.5595584 3.6372722 3.7056787 3.7746514 3.8160713 4.0026778 4.0501853 4.0980988 4.1335377 4.2903990 4.3288743 4.4379529 4.4986643 4.5545492 4.5664011 4.6180122 4.8353799 4.8628698 4.9129760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 407 2 allocate phsc 0.0 MB dimensions 407 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 2247.30 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6741.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1797.84 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 -0.11111 186 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7115779 -0.8123125 -0.7865538 -0.7009660 -0.4285859 -0.3920376 0.3749796 0.4469358 0.5109507 0.5325030 0.5388398 0.6073246 0.6942672 0.7043195 0.7106716 0.7328411 0.7421562 0.7533087 0.8482589 1.1034376 1.1902733 1.3153440 1.3450011 1.4690417 1.6780300 1.7606377 1.9392577 1.9648755 2.1520495 2.2145651 2.2916443 2.4426760 2.4956430 2.5336981 2.6369402 2.9157809 2.9871679 3.2116379 3.2968928 3.3470208 3.3762957 3.4444024 3.4734048 3.6106095 3.6525095 3.6831354 3.7131381 3.7906621 3.9942229 4.0336920 4.1145247 4.1638755 4.2431159 4.3257654 4.4652642 4.5212364 4.5979061 4.6167574 4.6362426 4.7844667 4.8142703 4.9020311 4.9822174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 409 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 409 2 allocate phsc 0.0 MB dimensions 409 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 6841.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1824.48 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.16667 187 MATRIX SIZE 409 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7116184 -0.8057915 -0.7931776 -0.7000464 -0.4176799 -0.4037713 0.3809739 0.4431723 0.5087967 0.5306205 0.5351561 0.6096929 0.6941455 0.7053633 0.7112724 0.7330211 0.7447913 0.7503629 0.8462696 1.1045226 1.1878350 1.3243466 1.3395310 1.4708215 1.6700071 1.7606219 1.9147723 2.0013656 2.1765606 2.1915261 2.3084689 2.4409736 2.4666981 2.5355827 2.6511217 2.9260798 2.9752873 3.1884367 3.3114787 3.3372072 3.4056013 3.4456105 3.4570162 3.5715693 3.6926410 3.7086759 3.7223085 3.7773441 3.9923460 4.0355450 4.1232557 4.1362373 4.2203595 4.3325361 4.4856634 4.5034328 4.5611888 4.6001356 4.6708618 4.7695746 4.8363542 4.9305640 4.9989149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 411 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 411 2 allocate phsc 0.0 MB dimensions 411 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 2314.22 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6942.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1851.37 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.55556 -0.22222 188 MATRIX SIZE 411 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7117904 -0.8124880 -0.7805032 -0.6979552 -0.4299247 -0.3993944 0.3860972 0.4424859 0.4935337 0.5287049 0.5355565 0.6112250 0.6943172 0.7070977 0.7136696 0.7354888 0.7467251 0.7506308 0.8391004 1.1026076 1.1840734 1.3370257 1.3425967 1.4754243 1.6309840 1.7618648 1.9055198 2.0382875 2.1558855 2.2360597 2.2962330 2.4557956 2.4607290 2.5407058 2.6977953 2.9507902 2.9738688 3.1501600 3.2987972 3.3049494 3.3566422 3.4471749 3.4626914 3.5565156 3.6623298 3.7396300 3.7952590 3.8034583 3.9986312 4.0174096 4.1068346 4.1178456 4.2449824 4.3190246 4.4452685 4.4806631 4.5365744 4.5453389 4.6726252 4.8160402 4.8614439 4.9394399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.010 262.18 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.33333 0.00000 189 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7115431 -0.8302489 -0.7612050 -0.7029420 -0.4617501 -0.3640540 0.3512340 0.4651927 0.5104151 0.5364520 0.5550939 0.5998779 0.6951051 0.7054175 0.7061613 0.7311176 0.7428025 0.7585989 0.8515630 1.0870041 1.2045605 1.2965271 1.3679686 1.4645345 1.6718608 1.8029256 1.9005834 1.9294359 2.0945279 2.1980193 2.3174261 2.5124680 2.5191839 2.5760124 2.6294920 2.8829872 3.0755373 3.2191652 3.2738303 3.2911616 3.3328203 3.3809815 3.4603418 3.5997665 3.6113031 3.6343900 3.8165507 3.8176989 4.0062300 4.0888863 4.1007460 4.1768894 4.3000401 4.3558806 4.4069756 4.5311993 4.5388518 4.5880638 4.6231389 4.8189035 4.8709413 4.8738665 4.9996587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 410 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 410 2 allocate phsc 0.0 MB dimensions 410 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 2297.37 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6892.10 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1837.89 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.38889 -0.05556 190 MATRIX SIZE 410 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.7114614 -0.8219348 -0.7767225 -0.7035545 -0.4427916 -0.3754397 0.3586324 0.4570819 0.5213654 0.5379460 0.5453840 0.6003487 0.6949675 0.7038784 0.7068737 0.7339113 0.7387927 0.7548391 0.8546804 1.0965854 1.2004112 1.2985111 1.3514378 1.4643450 1.7146476 1.7911190 1.8780366 1.9413908 2.1171881 2.2340183 2.2717413 2.4802223 2.5362478 2.5403525 2.5858337 2.8863087 3.0354003 3.2463401 3.2835652 3.3628036 3.3849246 3.3931650 3.5163869 3.5840477 3.6139250 3.6303587 3.7186034 3.7913916 4.0133897 4.0548672 4.1159133 4.1795170 4.2789148 4.3705146 4.4713618 4.5184929 4.5561428 4.6277903 4.6680661 4.7643910 4.7839755 4.8683055 4.9678998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 408 2 allocate phsc 0.0 MB dimensions 408 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 2263.91 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 6791.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1811.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 -0.11111 191 MATRIX SIZE 408 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7114874 -0.8101574 -0.7912767 -0.7024889 -0.4246832 -0.3919628 0.3695193 0.4485758 0.5278498 0.5288469 0.5376447 0.6048895 0.6944840 0.7047651 0.7080197 0.7355368 0.7391529 0.7512360 0.8527005 1.1029898 1.1943198 1.3110798 1.3388532 1.4663878 1.7122919 1.7773582 1.8832667 1.9677666 2.1511605 2.2100702 2.2854437 2.4563306 2.4984962 2.5394710 2.5975998 2.8997267 3.0005159 3.2254325 3.2954723 3.3671339 3.4183403 3.4741916 3.5121240 3.5460822 3.6452232 3.6517505 3.7049899 3.7407998 4.0240938 4.0684674 4.0895595 4.1500123 4.2414967 4.4289595 4.4405067 4.5308047 4.5442368 4.6502494 4.6679591 4.7493708 4.7699520 4.9244627 4.9510277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 404 2 allocate phsc 0.0 MB dimensions 404 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 6593.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1758.38 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 0.00000 192 MATRIX SIZE 404 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7114211 -0.8315365 -0.7631642 -0.7044194 -0.4613217 -0.3597561 0.3452483 0.4689996 0.5214927 0.5399640 0.5553108 0.5954795 0.6958000 0.7024615 0.7052211 0.7281932 0.7429161 0.7584963 0.8579132 1.0847522 1.2105393 1.2849487 1.3673283 1.4616096 1.7322546 1.8123339 1.8274948 1.9339813 2.0878294 2.1936022 2.3176599 2.5124844 2.5415228 2.5783834 2.5812679 2.8675687 3.0927777 3.2323255 3.2571711 3.3240260 3.3613360 3.3777568 3.4523823 3.5785760 3.5965021 3.6899196 3.7201869 3.8490190 3.9755589 4.1069451 4.1323940 4.2246372 4.2822040 4.3564487 4.3959181 4.5451240 4.5927636 4.6024815 4.7227153 4.7450534 4.7958129 4.8145203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 413 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 413 2 allocate phsc 0.0 MB dimensions 413 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 7044.50 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1878.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 0.00000 193 MATRIX SIZE 413 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7115158 -0.8126823 -0.7871857 -0.7028314 -0.4256976 -0.3921744 0.3701127 0.4471337 0.5183203 0.5364065 0.5400718 0.6033312 0.6944757 0.7061771 0.7068966 0.7359137 0.7416919 0.7498481 0.8513195 1.1052885 1.1912086 1.3147422 1.3372756 1.4669698 1.6961477 1.7829455 1.9159628 1.9399931 2.1471109 2.2255572 2.2794140 2.4785731 2.4934355 2.5177975 2.6037959 2.9269891 2.9751239 3.2756749 3.3190113 3.3384024 3.3867729 3.4233288 3.5058692 3.5582175 3.6250506 3.6725557 3.7434405 3.7460127 4.0185114 4.0343251 4.1117332 4.1246998 4.2922395 4.3621111 4.4806876 4.5253284 4.5589114 4.6170950 4.6280459 4.7889991 4.8002453 4.9053095 4.9545524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 412 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 412 2 allocate phsc 0.0 MB dimensions 412 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 6993.45 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 1864.92 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.05556 194 MATRIX SIZE 412 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.7114609 -0.8030394 -0.7992466 -0.7036793 -0.4097196 -0.4049727 0.3706648 0.4447007 0.5284838 0.5343959 0.5385431 0.6013834 0.6944141 0.7050458 0.7067296 0.7353753 0.7442812 0.7462825 0.8537897 1.1083904 1.1910415 1.3195909 1.3246918 1.4658579 1.7212704 1.7808608 1.9178245 1.9204080 2.1802892 2.1827958 2.2909458 2.4744499 2.4961711 2.5165723 2.5735926 2.9411374 2.9508325 3.2927681 3.3159982 3.3432322 3.4474547 3.4606739 3.4870263 3.5732915 3.6344365 3.6578403 3.6837467 3.7081541 4.0118815 4.0685627 4.0874180 4.1305870 4.2928555 4.3996749 4.4478329 4.5527695 4.5833351 4.6462517 4.6470232 4.7565606 4.7724178 4.8709997 4.9261928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 410 allocate HS 1.3 MB allocate Z 0.6 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 30 allocate YL 0.2 MB dimensions 15 410 2 allocate phsc 0.0 MB dimensions 410 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)) : 0.020 3446.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 2297.37 Mflops Seclr4(Backtransform (CPU)) : 0.010 264.76 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 0.00000 195 MATRIX SIZE 410 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.7114204 -0.8126444 -0.7894459 -0.7046570 -0.4243086 -0.3895789 0.3645463 0.4486675 0.5301796 0.5388107 0.5415881 0.5974892 0.6946633 0.7043764 0.7058600 0.7369483 0.7391367 0.7498183 0.8561057 1.1059821 1.1948776 1.3062338 1.3339105 1.4642929 1.7379871 1.7939504 1.8831654 1.9194793 2.1455369 2.2221871 2.2715991 2.5046668 2.5135843 2.5275994 2.5287700 2.9111409 2.9883234 3.2968493 3.3222196 3.3662911 3.3977810 3.4454231 3.5666661 3.5769269 3.5826934 3.6321101 3.6721794 3.7179357 4.0254849 4.0379469 4.1232157 4.1349716 4.3301894 4.3634360 4.4771540 4.5558786 4.6090003 4.6101499 4.6690558 4.7416012 4.7773844 4.8346529 4.9003570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 195 ===> TOTAL CPU TIME: 0.4 (INIT = 0.3 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.4 (INIT = 0.3 + K-POINTS = 0.1) Maximum WALL clock time: 27.6923649311066 Maximum CPU time: 27.2500000000000