UN-PM 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 -0.10822 0.10822 0.10822 0.10822 -0.10822 0.10822 0.10822 0.10822 -0.10822 0.00000 4.62038 4.62038 4.62038 0.00000 4.62038 4.62038 4.62038 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.1790 E(BOTTOM)= -2.260 E(TOP)= -2.098 LOCAL ORBITAL :E1_0001: E( 1)= -0.3990 E(BOTTOM)= -0.702 E(TOP)= -0.096 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.9200 E(BOTTOM)= 0.920 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.6800 E(BOTTOM)= 0.680 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.438733E+00 0.148612E+00 -0.620296E-01 -0.274265E+00 0.338165E-01 6 6 6 1 0.126280E+00 -0.139509E+00 -0.398650E+00 -0.439503E+00 0.479700E+00 4 4 4 2 -0.346173E+00 0.281812E-03 0.156849E+00 0.320859E+00 0.713063E-01 3 3 3 3 -0.198327E+00 0.254327E-02 0.575277E+00 0.552972E+00 0.126690E+01 1 1 1 4 0.604761E+00 0.730279E+00 -0.498458E-01 -0.243916E+00 0.551094E-02 0 0 0 5 0.673936E+00 0.106336E+01 -0.357698E-01 -0.221302E+00 0.224865E-02 0 0 0 6 0.731616E+00 0.141275E+01 -0.281792E-01 -0.206276E+00 0.120152E-02 0 0 0 7 0.783292E+00 0.178346E+01 -0.231691E-01 -0.194593E+00 0.720611E-03 0 0 0 8 0.830912E+00 0.217607E+01 -0.195711E-01 -0.184961E+00 0.464168E-03 0 0 0 9 0.875477E+00 0.259018E+01 -0.168543E-01 -0.176761E+00 0.314500E-03 0 0 0 10 0.917596E+00 0.302512E+01 -0.147312E-01 -0.169632E+00 0.221476E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.592053E-01 0.767486E-01 0.154194E+00 -0.138436E+00 0 5 0 1 -0.162366E+00 -0.351669E+00 0.863376E+00 0.348974E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.60952 4.31107 0.00000 LO COEFFICIENT: l,A,B,C 0 0.13108 0.00000 0.97137 LO COEFFICIENT: l,A,B,C 1 0.97677 0.30941 0.00000 LO COEFFICIENT: l,A,B,C 1 0.58243 0.00000 0.45299 LO COEFFICIENT: l,A,B,C 2 0.86151 1.90140 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93227 0.32140 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)= -1.1500 E(BOTTOM)= -1.410 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.743085E+00 0.128086E+00 0.176777E+00 0.495205E+00 0.165550E-01 1 1 1 1 0.651082E+00 -0.295305E+00 -0.223074E+00 -0.498819E+00 0.297845E-01 0 0 0 2 0.119766E+01 0.114023E+01 -0.682219E-01 -0.391111E+00 0.198578E-02 0 0 0 3 0.142514E+01 0.241148E+01 -0.431211E-01 -0.347054E+00 0.630557E-03 0 0 0 4 0.160221E+01 0.379338E+01 -0.314177E-01 -0.318171E+00 0.282296E-03 0 0 0 5 0.175558E+01 0.530400E+01 -0.244537E-01 -0.296357E+00 0.148810E-03 0 0 0 6 0.189399E+01 0.694087E+01 -0.198172E-01 -0.278828E+00 0.867654E-04 0 0 0 7 0.202161E+01 0.869813E+01 -0.165160E-01 -0.264234E+00 0.542807E-04 0 0 0 8 0.214086E+01 0.105696E+02 -0.140552E-01 -0.251788E+00 0.357997E-04 0 0 0 9 0.225332E+01 0.125496E+02 -0.121578E-01 -0.240987E+00 0.246101E-04 0 0 0 10 0.236009E+01 0.146330E+02 -0.106557E-01 -0.231485E+00 0.174958E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.373857E+00 0.951442E+00 0.964180E+00 0.340904E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87959 3.69737 0.00000 LO COEFFICIENT: l,A,B,C 0 0.94585 0.00000 -1.87999 LO COEFFICIENT: l,A,B,C 1 0.89310 2.60667 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 26 CPTIME ATPAR = 0.3 R-MT= 3.0000000 1.6000000 FRACTIONAL VOLUME WITHIN MT= 0.5733090 0.0869731 ONE/UNIT CELL VOLUME= 0.506916415E-02 LATTICE CONSTANTS ARE: 9.24076 9.24076 9.24076 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.05718 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00219 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00219 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00219 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00219 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00219 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00219 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00219 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00219 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.03167 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.03167 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.03167 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.03167 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.03167 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.03167 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01185 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01185 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01185 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01185 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01185 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01185 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01185 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01185 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01185 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01185 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01185 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01185 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00581 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00581 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00581 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00581 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00581 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00581 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00581 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00581 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00581 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00581 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00581 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00581 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00581 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00581 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00581 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00581 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00581 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00581 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00581 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00581 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00581 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00581 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00581 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00581 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= -0.00002 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= -0.00002 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= -0.00002 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= -0.00002 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= -0.00002 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= -0.00002 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= -0.00002 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= -0.00002 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00424 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00424 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00424 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00424 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00424 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00424 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00863 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00863 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00863 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00863 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00863 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00863 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00863 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00863 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00863 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00863 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00863 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00863 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00863 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00863 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00863 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00863 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00863 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00863 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00863 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00863 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00863 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00863 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00863 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00863 K= 0 -2 -4 IND=24 Matrix size 634 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 634 128 allocate hpanel 0.6 MB dimensions 634 128 allocate spanelus 0.6 MB dimensions 634 128 allocate slen 0.6 MB dimensions 634 128 allocate x2 0.6 MB dimensions 634 128 allocate legendre 8.0 MB dimensions 634 13 128 allocate al,bl (row) 0.2 MB dimensions 634 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 634 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2123.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1341.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 557.028 Mflops Seclr4(Backtransform (CPU)) : 0.010 492.396 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 634 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.1836705 -0.3091703 -0.3091703 -0.3091703 -0.1586765 0.6956529 0.6956529 0.6956529 0.9594643 1.0368823 1.0368823 1.0368823 1.1072331 1.1487442 1.1487442 1.1487442 1.2482229 1.2482229 1.2482229 1.2704234 1.2704234 1.8984305 2.9399678 2.9399678 2.9399678 3.0803219 3.0803219 3.0803219 3.3026654 3.3026654 3.3456187 3.4659644 3.4659644 3.4659644 4.2197996 4.2197996 4.2197996 4.3647446 4.3647446 4.6128062 4.6128062 4.6128062 4.7471061 4.7471061 4.7471061 4.8546310 4.9581023 4.9581023 4.9581023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 610 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1335.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 488.131 Mflops Seclr4(Backtransform (CPU)) : 0.010 465.125 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.8 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 610 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1824746 -0.3486113 -0.3103029 -0.3103029 -0.1204499 0.6749189 0.6861847 0.6861847 0.9395107 1.0365503 1.0365503 1.0630346 1.1392153 1.1490128 1.1531596 1.1531596 1.2136963 1.2136963 1.2533675 1.3361350 1.3361350 1.9228193 2.7935894 2.8868805 2.8868805 3.0889556 3.0889556 3.1401145 3.2673607 3.2673607 3.3147789 3.4789238 3.4789238 3.5616620 4.1530319 4.2099672 4.2099672 4.3756991 4.3756991 4.6332031 4.6332031 4.7057842 4.7130958 4.7506500 4.7506500 4.8219653 4.8432909 4.8432909 4.9039581 4.9947278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2484.984 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1315.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 488.849 Mflops Seclr4(Backtransform (CPU)) : 0.010 451.350 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.8 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 607 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1791809 -0.4178659 -0.3133555 -0.3133555 -0.0547358 0.6257883 0.6619338 0.6619338 0.9213859 1.0360268 1.0360268 1.0975550 1.1473755 1.1473755 1.1497471 1.2207767 1.2207767 1.2228805 1.2656875 1.4342989 1.4342989 1.9965739 2.5866711 2.7555231 2.7555231 3.0707791 3.0707791 3.0868301 3.2492877 3.2492877 3.3065457 3.4638244 3.4638244 3.7804604 4.0382922 4.1905748 4.1905748 4.3588951 4.3588951 4.4277115 4.6653386 4.6653386 4.6685758 4.7349015 4.7349015 4.8379459 4.8379459 4.9276585 4.9302168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1361.621 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 514.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 452.395 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 614 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1746174 -0.4837131 -0.3174272 -0.3174272 0.0059291 0.5688407 0.6320290 0.6320290 0.9282945 1.0358626 1.0358626 1.1181274 1.1336910 1.1336910 1.1507525 1.2659713 1.2659713 1.2722656 1.3393830 1.5480003 1.5480003 2.1145940 2.3994067 2.5823556 2.5823556 2.9387488 3.0243022 3.0243022 3.2675310 3.2675310 3.3399323 3.4194634 3.4194634 3.9360883 4.0208474 4.1047956 4.1554785 4.1554785 4.2988943 4.2988943 4.5274110 4.5964448 4.5964448 4.8414351 4.8414351 4.8701211 4.8701211 4.9637705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 626 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 626 128 allocate hpanel 0.6 MB dimensions 626 128 allocate spanelus 0.6 MB dimensions 626 128 allocate slen 0.6 MB dimensions 626 128 allocate x2 0.6 MB dimensions 626 128 allocate legendre 7.9 MB dimensions 626 13 128 allocate al,bl (row) 0.2 MB dimensions 626 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 626 1 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2725.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1443.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 536.206 Mflops Seclr4(Backtransform (CPU)) : 0.050 90.131 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.9 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 626 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1699774 -0.5359567 -0.3213889 -0.3213889 0.0529856 0.5180713 0.6050667 0.6050667 0.9584648 1.0360399 1.0360399 1.1245373 1.1245373 1.1279610 1.1517606 1.2668212 1.3219715 1.3219715 1.4655343 1.6674964 1.6674964 2.1907493 2.3219973 2.4026910 2.4026910 2.7821666 2.9791681 2.9791681 3.2495037 3.2495037 3.3544288 3.4155185 3.4155185 3.8208897 3.8599889 4.1098151 4.1098151 4.2347597 4.2347597 4.2578943 4.4032013 4.4885361 4.4885361 4.9019449 4.9019449 4.9227871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2648.089 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1401.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 520.936 Mflops Seclr4(Backtransform (CPU)) : 0.040 110.515 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 620 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.1665303 -0.5693064 -0.3242214 -0.3242214 0.0829434 0.4829132 0.5868343 0.5868343 0.9969907 1.0362888 1.0362888 1.1198040 1.1198040 1.1322687 1.1525004 1.2491427 1.3694697 1.3694697 1.5777560 1.7775132 1.7775132 2.0973054 2.2491139 2.2491139 2.4600732 2.6634156 2.9453789 2.9453789 3.2053393 3.2053393 3.2869358 3.4507721 3.4507721 3.6890918 3.8136071 4.0742432 4.0742432 4.1880883 4.1880883 4.2993918 4.3918291 4.3918291 4.4247999 4.8840117 4.9929603 4.9929603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 605 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 605 128 allocate hpanel 0.6 MB dimensions 605 128 allocate spanelus 0.6 MB dimensions 605 128 allocate slen 0.6 MB dimensions 605 128 allocate x2 0.6 MB dimensions 605 128 allocate legendre 7.7 MB dimensions 605 13 128 allocate al,bl (row) 0.2 MB dimensions 605 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 605 1 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3690.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.340 651.309 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 500.441 Mflops Seclr4(Backtransform (CPU)) : 0.040 100.657 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.2, HORB = 0.0, DIAG = 1.0 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 605 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.1652577 -0.5807573 -0.3252442 -0.3252442 0.0933393 0.4702368 0.5804417 0.5804417 1.0163174 1.0363959 1.0363959 1.1183657 1.1183657 1.1336064 1.1527715 1.2377491 1.3885601 1.3885601 1.6283335 1.8330326 1.8330326 2.0513133 2.1775963 2.1775963 2.5361667 2.6213599 2.9322154 2.9322154 3.1864846 3.1864846 3.2189428 3.4692330 3.4692330 3.6684343 3.7981219 4.0610621 4.0610621 4.1704656 4.1704656 4.2655092 4.3546005 4.3546005 4.4780192 4.8720050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 610 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3783.017 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1418.631 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 488.131 Mflops Seclr4(Backtransform (CPU)) : 0.020 227.911 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 610 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1820772 -0.3513608 -0.3148918 -0.3148918 -0.1107520 0.6476700 0.6974409 0.6974409 0.9289157 1.0441058 1.0441058 1.0583735 1.1348316 1.1409700 1.1651019 1.1651019 1.1832431 1.2559770 1.2559770 1.2916557 1.3851567 1.9304510 2.8044768 2.8044768 2.8888512 3.0949916 3.1262842 3.1262842 3.1892085 3.2576785 3.3466885 3.5114414 3.5114414 3.5518083 4.1472030 4.1472030 4.2633538 4.3729165 4.3893330 4.5735176 4.6156413 4.7070927 4.7070927 4.7268997 4.7820341 4.7820341 4.8757480 4.8757480 4.9007434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 611 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 611 128 allocate hpanel 0.6 MB dimensions 611 128 allocate spanelus 0.6 MB dimensions 611 128 allocate slen 0.6 MB dimensions 611 128 allocate x2 0.6 MB dimensions 611 128 allocate legendre 7.8 MB dimensions 611 13 128 allocate al,bl (row) 0.2 MB dimensions 611 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 611 1 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3801.652 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1341.760 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 490.536 Mflops Seclr4(Backtransform (CPU)) : 0.010 447.985 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 611 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1794858 -0.4024891 -0.3208718 -0.3169233 -0.0625301 0.6073487 0.6844435 0.6900211 0.9072271 1.0402203 1.0477604 1.0879361 1.1264885 1.1461966 1.1725128 1.1856603 1.2104253 1.2545479 1.2707441 1.3616970 1.4718832 1.9865852 2.6264424 2.6884332 2.8676993 3.0393406 3.0875001 3.0985836 3.1381599 3.2401805 3.3241592 3.5242490 3.5806909 3.6900567 4.0605840 4.0970506 4.2835462 4.3774109 4.3916931 4.4744294 4.5544974 4.5560687 4.6978686 4.7461693 4.7629652 4.8162768 4.8538926 4.8740664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 608 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 608 128 allocate hpanel 0.6 MB dimensions 608 128 allocate spanelus 0.6 MB dimensions 608 128 allocate slen 0.6 MB dimensions 608 128 allocate x2 0.6 MB dimensions 608 128 allocate legendre 7.7 MB dimensions 608 13 128 allocate al,bl (row) 0.2 MB dimensions 608 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 608 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3745.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1498.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 507.923 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.589 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 608 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1753465 -0.4641847 -0.3265877 -0.3195437 -0.0101844 0.5691440 0.6521055 0.6675716 0.9058168 1.0368433 1.0472159 1.1116852 1.1223469 1.1309121 1.1626710 1.2212981 1.2890829 1.2925958 1.3054427 1.4666203 1.5739723 2.0895831 2.4292620 2.5412914 2.7501363 2.9635849 3.0303722 3.0317752 3.0656937 3.2631589 3.3366264 3.4824544 3.5953743 3.9244714 3.9535511 4.0370245 4.2162492 4.2436073 4.3676163 4.3792873 4.4082846 4.6011382 4.6194197 4.6312000 4.8027637 4.9141229 4.9265584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1408.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 638.621 Mflops Seclr4(Backtransform (CPU)) : 0.040 110.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1707272 -0.5178161 -0.3305342 -0.3247755 0.0324165 0.5359917 0.6200340 0.6387743 0.9297158 1.0366230 1.0447216 1.1189998 1.1194534 1.1256363 1.1543204 1.2527754 1.3076153 1.3465030 1.4269739 1.5888886 1.6789271 2.1957045 2.2933272 2.3848291 2.5717846 2.8188422 2.9693169 2.9799213 3.0718671 3.2894719 3.3713114 3.4218977 3.5536860 3.8598773 3.8685315 4.0554913 4.1538823 4.1732480 4.3234468 4.3445241 4.3999651 4.4751262 4.4929958 4.7613831 4.7841420 4.9906553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1496.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 570.198 Mflops Seclr4(Backtransform (CPU)) : 0.030 144.615 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1668728 -0.5557033 -0.3317292 -0.3312620 0.0613222 0.5090815 0.6015815 0.6119640 0.9701330 1.0370758 1.0415623 1.1131414 1.1174246 1.1305155 1.1505545 1.2578232 1.3361887 1.3909779 1.5507370 1.7157860 1.7747818 2.0970887 2.2499722 2.3615393 2.4498739 2.6921959 2.9208115 2.9217491 3.1081111 3.2774221 3.3627576 3.4005966 3.4962914 3.6859778 3.7877331 4.0604268 4.1250895 4.1886625 4.3015555 4.3561749 4.3710787 4.3957296 4.4272806 4.7457000 4.8642519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1468.032 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 539.966 Mflops Seclr4(Backtransform (CPU)) : 0.030 142.758 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.8 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1648668 -0.5737287 -0.3371717 -0.3299039 0.0758174 0.4925272 0.5928883 0.6001961 1.0072649 1.0332923 1.0380742 1.1094867 1.1168904 1.1326707 1.1490285 1.2486877 1.3632078 1.4055830 1.6331920 1.8121003 1.8385849 2.0135052 2.1834609 2.2505448 2.5396694 2.6349505 2.8895938 2.8957147 3.1208780 3.2252456 3.3042605 3.4271951 3.4718589 3.6336334 3.7424040 4.0981636 4.1056424 4.1519697 4.2629217 4.2855656 4.3536611 4.3667578 4.4891077 4.7452686 4.9058246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1565.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 549.439 Mflops Seclr4(Backtransform (CPU)) : 0.030 142.758 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.1, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1652896 -0.5701346 -0.3408637 -0.3255265 0.0752501 0.4916501 0.5848616 0.6135230 1.0034350 1.0343505 1.0348452 1.1103647 1.1182903 1.1323541 1.1482625 1.2538807 1.3696636 1.3819469 1.6101292 1.8116904 1.8120731 2.0298182 2.2319976 2.2491678 2.5170026 2.6454661 2.8942926 2.9033479 3.1415292 3.1746741 3.3475100 3.4536024 3.4547189 3.6560132 3.7337867 4.0770072 4.1068325 4.1783243 4.2739538 4.3078891 4.3447008 4.3897065 4.4708237 4.7394671 4.8876083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2673.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1336.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 525.993 Mflops Seclr4(Backtransform (CPU)) : 0.040 111.229 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.1, HORB = 0.0, DIAG = 0.9 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1680180 -0.5453825 -0.3412306 -0.3196960 0.0584514 0.5089678 0.5892494 0.6373497 0.9643867 1.0306362 1.0428181 1.1146645 1.1219879 1.1296941 1.1480341 1.2701259 1.3312978 1.3497761 1.5065485 1.7009471 1.7367563 2.1268996 2.3018198 2.4056637 2.4125621 2.7311246 2.9304950 2.9421815 3.1300506 3.1751645 3.4027548 3.4743542 3.4889724 3.7592206 3.7698243 4.0724571 4.0994818 4.2457142 4.3148982 4.3243322 4.4045308 4.4245359 4.4390470 4.7007927 4.8422100 4.9386265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1558.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 510.918 Mflops Seclr4(Backtransform (CPU)) : 0.040 111.465 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 616 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1722687 -0.5022232 -0.3378616 -0.3139183 0.0249017 0.5428630 0.6056030 0.6658251 0.9286768 1.0276443 1.0476020 1.1195858 1.1254471 1.1281283 1.1495597 1.2728400 1.2766225 1.3090838 1.3864022 1.5723866 1.6347089 2.1738003 2.2943325 2.4910908 2.6115322 2.8675842 2.9894593 2.9990543 3.0855817 3.1937297 3.3578078 3.4974333 3.5771707 3.8453331 3.9853528 4.0873175 4.0964402 4.1695124 4.3162882 4.3834811 4.4814830 4.4963981 4.5158020 4.6371989 4.8149211 4.8773504 4.9899686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1315.580 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 488.849 Mflops Seclr4(Backtransform (CPU)) : 0.010 442.139 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 607 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1768626 -0.4461607 -0.3309757 -0.3097604 -0.0234712 0.5881938 0.6313262 0.6901554 0.9130104 1.0267668 1.0503397 1.1075483 1.1344280 1.1351998 1.1571476 1.2203289 1.2470034 1.2740286 1.2877818 1.4548399 1.5258191 2.0517649 2.4651682 2.6318421 2.8110218 2.9971713 3.0266281 3.0785610 3.0799408 3.2128411 3.3076020 3.5173596 3.6160749 3.8524736 3.9503071 4.1069908 4.2310240 4.2746613 4.3943635 4.4308750 4.5247158 4.5296514 4.6173618 4.6580750 4.7682441 4.8414449 4.8746185 4.9591713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 607 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 607 128 allocate hpanel 0.6 MB dimensions 607 128 allocate spanelus 0.6 MB dimensions 607 128 allocate slen 0.6 MB dimensions 607 128 allocate x2 0.6 MB dimensions 607 128 allocate legendre 7.7 MB dimensions 607 13 128 allocate al,bl (row) 0.2 MB dimensions 607 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 607 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3727.476 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1490.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 662.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 460.561 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 607 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1805801 -0.3877968 -0.3208995 -0.3084156 -0.0791445 0.6369700 0.6610186 0.6985962 0.9215319 1.0296634 1.0483156 1.0831037 1.1414161 1.1463676 1.1771597 1.1799640 1.1800031 1.2398695 1.2602160 1.3650381 1.4226126 1.9633042 2.6622927 2.7521756 2.9307298 3.0185345 3.0824949 3.1515285 3.1703692 3.2569646 3.2811268 3.5061689 3.5919029 3.6221369 4.0709941 4.1376836 4.2836737 4.3345223 4.4229538 4.5417864 4.6207910 4.6629043 4.6909555 4.7255068 4.7446254 4.8045610 4.8330525 4.8520881 4.8926827 4.9599071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 609 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7528.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 728.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 717.037 Mflops Seclr4(Backtransform (CPU)) : 0.010 454.329 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.8 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 609 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1777028 -0.4138292 -0.3301002 -0.3301002 -0.0474098 0.5812407 0.7049842 0.7049842 0.8767499 1.0568456 1.0568456 1.0866059 1.1088752 1.1226560 1.1968711 1.1968711 1.2223436 1.2982998 1.2982998 1.3383968 1.5399464 2.0227755 2.6022811 2.6022811 2.7420804 3.0003872 3.0940137 3.0940137 3.1363899 3.1529231 3.3877558 3.5948575 3.5948575 3.7274838 4.0795003 4.0795003 4.2431428 4.2578315 4.3323732 4.4952411 4.5217163 4.6053491 4.6065826 4.6065826 4.8285587 4.8285587 4.8836509 4.8836509 4.9459062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 609 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 609 128 allocate hpanel 0.6 MB dimensions 609 128 allocate spanelus 0.6 MB dimensions 609 128 allocate slen 0.6 MB dimensions 609 128 allocate x2 0.6 MB dimensions 609 128 allocate legendre 7.7 MB dimensions 609 13 128 allocate al,bl (row) 0.2 MB dimensions 609 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 609 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3764.442 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1613.332 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 700.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 227.165 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 609 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1742762 -0.4528298 -0.3385354 -0.3362242 -0.0249053 0.5703220 0.6949973 0.7010586 0.8621952 1.0551506 1.0589768 1.1013233 1.1043485 1.1099132 1.1910877 1.2083175 1.2814467 1.3386165 1.3397291 1.4050117 1.6195855 2.1054805 2.4387264 2.4899120 2.6773529 2.9646079 3.0194630 3.0276890 3.0872838 3.1318323 3.3726356 3.5973511 3.7472125 3.7896104 4.0102992 4.0129743 4.1613263 4.2461775 4.2755105 4.3950028 4.4490301 4.5042718 4.5829953 4.6127289 4.8230607 4.9012154 4.9556822 4.9703401 4.9821643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2686.715 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1612.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 716.457 Mflops Seclr4(Backtransform (CPU)) : 0.040 111.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1700819 -0.4971997 -0.3440636 -0.3433374 -0.0036887 0.5713360 0.6659221 0.6813174 0.8752802 1.0520103 1.0550120 1.1018035 1.1021865 1.1197413 1.1719042 1.2233620 1.3459507 1.3949961 1.4037342 1.5128844 1.7018354 2.2050127 2.2793021 2.3631020 2.6106868 2.8861552 2.9371440 2.9483930 3.0144210 3.1418504 3.3928896 3.5578274 3.7159946 3.8394137 3.8912206 4.0154057 4.1283425 4.1713401 4.1984379 4.3361857 4.4257381 4.5168972 4.5441316 4.6273736 4.8116275 4.9628897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3895.748 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1669.606 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 724.790 Mflops Seclr4(Backtransform (CPU)) : 0.040 106.722 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 616 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1662347 -0.5329269 -0.3544310 -0.3453801 0.0148607 0.5691690 0.6450923 0.6539619 0.9127783 1.0489743 1.0494972 1.0967922 1.1057510 1.1267875 1.1569987 1.2383603 1.3593236 1.4382856 1.5177900 1.6398299 1.7838335 2.0811045 2.2523667 2.3770656 2.5503453 2.7122709 2.8592310 2.8655958 3.0747402 3.1760704 3.4198384 3.4880333 3.5797838 3.6687487 3.7811006 4.0883932 4.1186661 4.1374413 4.2190329 4.3857091 4.3963826 4.4866628 4.5408216 4.6553509 4.7289231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1645.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 853.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.913 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 613 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1638000 -0.5536935 -0.3666084 -0.3421775 0.0309152 0.5509207 0.6268669 0.6512424 0.9628176 1.0404874 1.0424175 1.0936781 1.1094242 1.1298443 1.1477111 1.2493152 1.3524183 1.4497926 1.6151815 1.7559538 1.8619725 1.9632341 2.2002222 2.3684433 2.5589592 2.6522341 2.7987865 2.8139099 3.0936723 3.2279323 3.4008775 3.4011973 3.4831935 3.5929376 3.6988763 4.0976131 4.1051102 4.1110900 4.2781129 4.3484812 4.3901341 4.5035441 4.5443688 4.7011119 4.7233454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1677.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 728.326 Mflops Seclr4(Backtransform (CPU)) : 0.040 107.069 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1634745 -0.5569674 -0.3757227 -0.3351853 0.0429986 0.5310010 0.6056838 0.6720078 1.0046322 1.0169861 1.0356908 1.0949497 1.1131978 1.1306563 1.1423733 1.2638062 1.3427126 1.4225472 1.6139812 1.8088384 1.8957875 1.9452557 2.2553432 2.2804205 2.5690786 2.6722753 2.7914123 2.7930297 3.0515335 3.2306019 3.3755657 3.3952238 3.5077723 3.6212679 3.6468454 4.0801370 4.1051950 4.1328593 4.2751293 4.3630559 4.4012903 4.4661086 4.5314434 4.7063316 4.7840467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1543.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 717.754 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.386 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 614 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1653533 -0.5431697 -0.3781854 -0.3260894 0.0470782 0.5216812 0.5940830 0.6945628 0.9722930 1.0292956 1.0359744 1.0999263 1.1178151 1.1298305 1.1398414 1.2853232 1.3341426 1.3694209 1.5228244 1.7843059 1.8143960 2.0215681 2.2941523 2.4106149 2.5106418 2.6933370 2.8054425 2.8304689 3.0367365 3.1461636 3.4279463 3.4579464 3.5986347 3.6274567 3.7412662 4.0595841 4.1332599 4.1724240 4.2686470 4.3757631 4.3917270 4.4792902 4.5290762 4.5919753 4.8306705 4.9434252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7944.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1588.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 722.206 Mflops Seclr4(Backtransform (CPU)) : 0.040 112.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1688963 -0.5157008 -0.3714509 -0.3172631 0.0377999 0.5279353 0.5943079 0.7100993 0.9345361 1.0244036 1.0493595 1.1078852 1.1232875 1.1267249 1.1408831 1.2938336 1.3098667 1.3199008 1.4260114 1.6739750 1.7147935 2.1377594 2.2683053 2.4843645 2.6144950 2.7904498 2.8367091 2.9082867 3.0377602 3.0651167 3.4024176 3.5338204 3.6710715 3.7626541 3.9444900 4.0474254 4.1418714 4.1611686 4.3182870 4.3388564 4.3530597 4.4268383 4.5194283 4.6421450 4.8222687 4.8822623 4.9745822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3952.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 765.086 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 718.717 Mflops Seclr4(Backtransform (CPU)) : 0.040 112.554 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 619 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1731112 -0.4808308 -0.3545777 -0.3112100 0.0125419 0.5510818 0.6071759 0.7101646 0.9135407 1.0229381 1.0545974 1.1191405 1.1199111 1.1284638 1.1478879 1.2569237 1.2851409 1.2856327 1.3539927 1.5421412 1.6234764 2.1491078 2.2907959 2.5586210 2.8212474 2.8656231 2.8974358 3.0181453 3.0252314 3.0824941 3.3515104 3.5487964 3.7988947 3.8384187 3.9349579 4.0848964 4.1306725 4.2077665 4.3189889 4.3912573 4.4222634 4.4809196 4.5159997 4.6676625 4.7691675 4.8405633 4.8495601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1677.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 745.667 Mflops Seclr4(Backtransform (CPU)) : 0.040 111.827 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 617 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1716761 -0.4610943 -0.3499434 -0.3499434 -0.0401412 0.5924421 0.7202637 0.7202637 0.8273022 1.0681205 1.0681205 1.0850144 1.0906917 1.1052039 1.2116055 1.2116055 1.2952994 1.3927717 1.3972108 1.3972108 1.6681649 2.1654396 2.4213300 2.4213300 2.4737384 2.9692161 2.9692161 2.9765564 3.0333488 3.1958391 3.4532017 3.6338561 3.6338561 3.9060395 3.9085113 4.1233769 4.1233769 4.1584584 4.2330308 4.3505017 4.3505017 4.4192434 4.5048961 4.7824980 4.8197918 4.8889085 4.8889085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2648.089 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1588.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 739.002 Mflops Seclr4(Backtransform (CPU)) : 0.050 90.334 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.7 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1682094 -0.4849205 -0.3603960 -0.3579962 -0.0490489 0.6268769 0.7131353 0.7192101 0.8214514 1.0649771 1.0689066 1.0828175 1.0846592 1.1146659 1.1997050 1.2154848 1.3512186 1.4490218 1.4527319 1.4582271 1.7190001 2.2341067 2.2774309 2.3359559 2.4361984 2.8668114 2.8757761 3.0075114 3.0318434 3.1334200 3.4411676 3.6266838 3.7202343 3.8052545 3.8955609 3.9963576 4.1161241 4.1903010 4.2031320 4.2889230 4.2904650 4.4205000 4.4928267 4.8327781 4.8427505 4.8899525 4.9927585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1588.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 739.002 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.112 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1647878 -0.5091203 -0.3773530 -0.3608841 -0.0446296 0.6496457 0.6977427 0.7009872 0.8465092 1.0560241 1.0646112 1.0811569 1.0919375 1.1220718 1.1767000 1.2211176 1.4079529 1.4946120 1.4977847 1.5643605 1.7882044 2.0657153 2.2576225 2.3637134 2.4796799 2.7336518 2.7845814 2.9731195 3.0296842 3.1128972 3.4631141 3.5788870 3.5858144 3.7229244 3.8461798 3.9509350 4.0731989 4.1117209 4.1913843 4.3626892 4.3768947 4.4770178 4.5073173 4.7607807 4.8194721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1612.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 716.457 Mflops Seclr4(Backtransform (CPU)) : 0.040 109.161 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.7 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 623 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1623456 -0.5249380 -0.3990994 -0.3579763 -0.0277463 0.6252876 0.6731422 0.7182629 0.8949471 1.0474792 1.0523934 1.0828596 1.0984767 1.1256180 1.1579881 1.2291794 1.3975125 1.5086589 1.5674056 1.6792434 1.8799053 1.9355932 2.2268503 2.3820558 2.5950874 2.6165243 2.7098815 2.8375711 3.0938418 3.1351627 3.4727893 3.4902861 3.5003679 3.5851267 3.7231690 3.9633943 4.0612163 4.0740108 4.2284716 4.4097337 4.4308540 4.5638738 4.6112387 4.6804568 4.7778222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7715.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1543.170 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 717.754 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.373 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 614 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1615721 -0.5304575 -0.4163782 -0.3498681 -0.0041646 0.5892219 0.6430314 0.7420900 0.9541510 1.0272663 1.0392219 1.0855296 1.1041610 1.1271935 1.1455914 1.2441528 1.3623647 1.4793623 1.5886943 1.7654568 1.8720271 1.9935046 2.2758764 2.3103342 2.5602183 2.6624296 2.7096451 2.7704353 3.0239471 3.1934231 3.3773485 3.4420395 3.5473130 3.5773517 3.6409171 3.9830236 4.0638891 4.0640580 4.2382444 4.3755294 4.4499700 4.6034988 4.6125086 4.7770816 4.8011157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1685.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 749.299 Mflops Seclr4(Backtransform (CPU)) : 0.040 107.416 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1626915 -0.5287164 -0.4193716 -0.3383735 0.0194398 0.5568622 0.6165966 0.7524909 0.9905383 1.0061179 1.0317122 1.0887976 1.1102136 1.1281506 1.1384014 1.2735129 1.3335152 1.4242908 1.5281580 1.7966963 1.9146655 1.9907047 2.2673857 2.4006852 2.6132079 2.6507392 2.7074190 2.7143363 2.9563449 3.2361461 3.3367808 3.4582946 3.5886114 3.6198192 3.6760222 4.0450092 4.0741098 4.1158818 4.2246190 4.3257388 4.3965148 4.5220556 4.6151941 4.8002466 4.8919450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1661.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 775.361 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.740 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 615 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1653852 -0.5238454 -0.4028279 -0.3263701 0.0357263 0.5340958 0.5988955 0.7420914 0.9561248 1.0262032 1.0370030 1.0958735 1.1172966 1.1283443 1.1361235 1.3068637 1.3130026 1.3635079 1.4634381 1.7743958 1.8251373 2.0242370 2.3035250 2.5415588 2.5503287 2.6888233 2.7277487 2.7842468 2.9616753 3.1320963 3.4477014 3.4880298 3.5606256 3.7218536 3.8346021 4.0875454 4.1611636 4.1823425 4.2036751 4.2726540 4.2933374 4.4361220 4.6098623 4.7781649 4.8765972 4.9570559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 601 allocate HS 2.8 MB allocate Z 4.6 MB allocate spanel 0.6 MB dimensions 601 128 allocate hpanel 0.6 MB dimensions 601 128 allocate spanelus 0.6 MB dimensions 601 128 allocate slen 0.6 MB dimensions 601 128 allocate x2 0.6 MB dimensions 601 128 allocate legendre 7.6 MB dimensions 601 13 128 allocate al,bl (row) 0.2 MB dimensions 601 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 601 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3618.030 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.310 700.264 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 723.606 Mflops Seclr4(Backtransform (CPU)) : 0.040 103.845 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.8 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 601 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1655907 -0.4881690 -0.3688098 -0.3688098 -0.0880958 0.6885833 0.7399912 0.7399912 0.7883893 1.0672386 1.0718815 1.0784550 1.0784550 1.1152082 1.2168101 1.2168101 1.3651525 1.4440292 1.5177150 1.5177150 1.7276960 2.1876137 2.2999591 2.2999591 2.3437706 2.7840493 2.7840493 2.9270234 3.1038324 3.2540744 3.5307461 3.5972186 3.6535059 3.6535059 3.9531001 4.0658554 4.1358575 4.1358575 4.1946377 4.2259556 4.2259556 4.3607758 4.4335974 4.7797191 4.9770944 4.9770944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1718.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 746.176 Mflops Seclr4(Backtransform (CPU)) : 0.040 106.393 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1629114 -0.4974236 -0.3839426 -0.3741094 -0.1030682 0.7243652 0.7388402 0.7484282 0.7931874 1.0588347 1.0677245 1.0813588 1.0854864 1.1192723 1.2038587 1.2178598 1.4142627 1.4982091 1.5421028 1.5652718 1.7683098 2.0355037 2.2653350 2.2958090 2.4646232 2.6724645 2.6839170 2.9127736 3.1781662 3.2054401 3.4655293 3.5155666 3.6498567 3.7770491 3.8447624 3.9512518 4.0499399 4.0906166 4.1115714 4.3234527 4.3419189 4.3735876 4.4511213 4.8137038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1581.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 735.431 Mflops Seclr4(Backtransform (CPU)) : 0.040 105.369 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1608945 -0.5005748 -0.4151221 -0.3728054 -0.0890863 0.6931483 0.7189527 0.7863204 0.8280107 1.0510062 1.0606680 1.0832502 1.0919012 1.1219556 1.1790151 1.2192389 1.4587939 1.5224167 1.5660482 1.6017330 1.8498160 1.9343425 2.2629109 2.3120798 2.5553154 2.5969238 2.6103295 2.9574336 3.0308587 3.2336316 3.3783580 3.5376119 3.6013856 3.6580588 3.8115759 3.8934430 3.9940343 4.0388009 4.1239231 4.3963895 4.4182607 4.4436221 4.5940125 4.7450422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1702.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 739.002 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.112 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 620 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1601016 -0.4952540 -0.4497340 -0.3651360 -0.0568514 0.6505216 0.6869231 0.8033901 0.8847635 1.0435974 1.0439177 1.0843191 1.0970753 1.1233835 1.1582588 1.2251136 1.4164673 1.5416211 1.5502376 1.6917738 1.8245950 2.0388242 2.2773460 2.3113632 2.5052830 2.5380274 2.7080340 2.9251483 3.0508985 3.0727472 3.4210661 3.4982674 3.5530708 3.5863490 3.6974100 3.9175983 3.9946055 4.0447959 4.1347404 4.4088059 4.4668410 4.5381144 4.6537632 4.8206592 4.9587190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 623 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 623 128 allocate hpanel 0.6 MB dimensions 623 128 allocate spanelus 0.6 MB dimensions 623 128 allocate slen 0.6 MB dimensions 623 128 allocate x2 0.6 MB dimensions 623 128 allocate legendre 7.9 MB dimensions 623 13 128 allocate al,bl (row) 0.2 MB dimensions 623 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 623 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4030.073 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1612.029 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 749.781 Mflops Seclr4(Backtransform (CPU)) : 0.030 142.314 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 623 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1607614 -0.5052954 -0.4517862 -0.3526882 -0.0178668 0.6031620 0.6501829 0.7923920 0.9507530 1.0174577 1.0368633 1.0847837 1.1026596 1.1254434 1.1448717 1.2422977 1.3677138 1.4860525 1.5450795 1.7644323 1.8496580 2.1439346 2.1818189 2.3758789 2.5431800 2.5553991 2.7007219 2.8601530 2.9340284 3.1815972 3.3650208 3.4932350 3.5259819 3.6208177 3.6226712 3.9832150 4.0445659 4.0528259 4.1532922 4.3791493 4.4538238 4.5711618 4.6164494 4.9026140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1743.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 775.050 Mflops Seclr4(Backtransform (CPU)) : 0.030 143.229 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE 625 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1610987 -0.4984424 -0.3820571 -0.3820571 -0.1418002 0.7567714 0.7567714 0.7638198 0.8034382 1.0564874 1.0672226 1.0870699 1.0870699 1.1197156 1.2193920 1.2193920 1.4187186 1.4816178 1.6111357 1.6111357 1.7406440 1.9536437 2.2778284 2.2778284 2.5309435 2.5807605 2.5807605 2.8531602 3.2375301 3.3148210 3.3984434 3.5928752 3.6884847 3.6884847 3.8481976 3.9768436 3.9768436 3.9963974 4.1802448 4.3082614 4.3082614 4.3243344 4.3934685 4.8602209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 629 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2765.091 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1777.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 771.653 Mflops Seclr4(Backtransform (CPU)) : 0.050 87.041 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 629 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1598343 -0.4974282 -0.4004599 -0.3831221 -0.1413003 0.7386823 0.7516864 0.7809904 0.8371464 1.0525135 1.0671477 1.0884528 1.0904882 1.1207860 1.2058298 1.2188810 1.4522787 1.5246361 1.5750849 1.6238697 1.8094438 1.8760776 2.3056727 2.3064855 2.4880367 2.4944742 2.6253918 2.8613710 3.1688996 3.3040076 3.3911773 3.5688476 3.6805094 3.7106803 3.8371665 3.9156904 3.9375094 3.9780458 4.0750698 4.3435430 4.3637059 4.3743525 4.4869526 4.8150656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 627 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 627 128 allocate hpanel 0.6 MB dimensions 627 128 allocate spanelus 0.6 MB dimensions 627 128 allocate slen 0.6 MB dimensions 627 128 allocate x2 0.6 MB dimensions 627 128 allocate legendre 8.0 MB dimensions 627 13 128 allocate al,bl (row) 0.2 MB dimensions 627 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 627 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4108.198 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1540.574 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 730.346 Mflops Seclr4(Backtransform (CPU)) : 0.050 88.454 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 627 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1594658 -0.4872991 -0.4384992 -0.3770896 -0.1066256 0.7027230 0.7262998 0.8219673 0.8377302 1.0481178 1.0594463 1.0868811 1.0933180 1.1213383 1.1797389 1.2185835 1.4905495 1.5024744 1.5959864 1.6046050 1.8157571 1.9584585 2.2966298 2.3377196 2.4594808 2.4608152 2.6959025 2.9322716 3.1192659 3.1307176 3.3746234 3.5802757 3.6095262 3.6382559 3.8016833 3.9037001 3.9414392 4.0281071 4.0283490 4.3878222 4.4199167 4.4504569 4.6795610 4.7310054 4.9981807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 613 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 613 128 allocate hpanel 0.6 MB dimensions 613 128 allocate spanelus 0.6 MB dimensions 613 128 allocate slen 0.6 MB dimensions 613 128 allocate x2 0.6 MB dimensions 613 128 allocate legendre 7.8 MB dimensions 613 13 128 allocate al,bl (row) 0.2 MB dimensions 613 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 613 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3839.107 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1535.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 749.094 Mflops Seclr4(Backtransform (CPU)) : 0.040 103.336 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE 613 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.1594467 -0.5001513 -0.3867941 -0.3867941 -0.1640710 0.7554445 0.7633698 0.7633698 0.8554969 1.0529054 1.0707831 1.0906451 1.0906451 1.1209614 1.2203295 1.2203295 1.4372376 1.4956077 1.6432003 1.6432003 1.7610280 1.8374878 2.3374125 2.3374125 2.4411762 2.4411762 2.6358019 2.8265242 3.1436408 3.3815652 3.4736360 3.5967907 3.7173336 3.7173336 3.7475675 3.9063930 3.9063930 3.9710856 4.1796332 4.3121016 4.3375047 4.3375047 4.3811709 4.8374653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 610 allocate HS 2.8 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 610 128 allocate hpanel 0.6 MB dimensions 610 128 allocate spanelus 0.6 MB dimensions 610 128 allocate slen 0.6 MB dimensions 610 128 allocate x2 0.6 MB dimensions 610 128 allocate legendre 7.7 MB dimensions 610 13 128 allocate al,bl (row) 0.2 MB dimensions 610 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 610 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2522.011 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1621.293 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 687.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 446.520 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 610 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1764733 -0.4401797 -0.3368311 -0.3174263 -0.0271352 0.5756891 0.6593252 0.7049668 0.8916801 1.0377844 1.0558954 1.1036115 1.1168735 1.1287624 1.1721500 1.2111728 1.2490267 1.2927769 1.3013520 1.4152398 1.5582896 2.0566402 2.4687721 2.5981372 2.8242394 2.9820722 3.0027073 3.0516592 3.0953813 3.2119651 3.2711468 3.6137059 3.7170065 3.7383071 3.9771679 4.0625097 4.2342111 4.3101518 4.3741959 4.4409854 4.4571087 4.5371137 4.5615600 4.6405618 4.7980069 4.8208284 4.8901241 4.9917365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1677.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 695.956 Mflops Seclr4(Backtransform (CPU)) : 0.040 111.827 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1723032 -0.4860739 -0.3502745 -0.3202700 0.0075017 0.5539470 0.6282311 0.6998130 0.8978382 1.0358790 1.0545488 1.1102800 1.1181802 1.1203804 1.1598590 1.2365500 1.3086633 1.3237654 1.3691830 1.5204978 1.6526891 2.1668926 2.2910569 2.4878415 2.7089941 2.8961843 2.9454434 2.9898983 3.0171720 3.1739065 3.2898824 3.6138730 3.7193267 3.8278062 3.9937392 4.0066634 4.1462797 4.1582713 4.2832104 4.4210827 4.4487222 4.4604325 4.5427175 4.6007696 4.8098591 4.8788096 4.9247496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2648.089 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1702.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 706.157 Mflops Seclr4(Backtransform (CPU)) : 0.030 147.353 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1680675 -0.5267313 -0.3579922 -0.3266027 0.0326550 0.5381276 0.6083363 0.6794376 0.9274080 1.0372944 1.0483012 1.1038974 1.1171989 1.1269211 1.1496330 1.2576738 1.3314292 1.3770011 1.4656203 1.6495917 1.7448165 2.1282715 2.2900205 2.3868117 2.5620109 2.7567523 2.8848455 2.9036590 3.0553811 3.1743455 3.3339940 3.5540887 3.6292356 3.7378095 3.8115399 4.0535055 4.1171254 4.2043116 4.2883273 4.3743349 4.3956912 4.4322305 4.5464553 4.5901327 4.8089333 4.9178189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1588.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 739.002 Mflops Seclr4(Backtransform (CPU)) : 0.030 147.353 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1649239 -0.5539698 -0.3608469 -0.3335088 0.0469308 0.5250669 0.6068165 0.6546833 0.9710459 1.0363715 1.0404113 1.0987192 1.1164305 1.1303526 1.1443248 1.2640409 1.3372858 1.4163834 1.5757879 1.7647828 1.8288620 2.0106267 2.2347997 2.3670829 2.5248909 2.6632884 2.8307526 2.8501154 3.0944795 3.1979483 3.3622069 3.4788630 3.4929227 3.6411262 3.7057743 4.0566130 4.1221020 4.2001088 4.2907609 4.3331225 4.3728696 4.4503010 4.5334791 4.6555229 4.7973518 4.9765653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1677.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 711.773 Mflops Seclr4(Backtransform (CPU)) : 0.040 109.448 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1637640 -0.5635010 -0.3611785 -0.3366913 0.0514640 0.5196351 0.6129418 0.6399526 1.0060219 1.0179697 1.0416680 1.0962330 1.1161560 1.1313792 1.1427968 1.2614439 1.3391264 1.4314002 1.6355116 1.8092949 1.8743108 1.9551460 2.2136029 2.2842058 2.5626540 2.6596882 2.8124408 2.8276647 3.0913940 3.2184769 3.3787043 3.4050138 3.4578768 3.6057093 3.6748914 4.0955278 4.1052018 4.1656451 4.2924176 4.3160707 4.3670783 4.4315747 4.5365686 4.7114167 4.8042878 4.9964610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1565.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 695.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1708249 -0.4788166 -0.3575455 -0.3386341 -0.0203176 0.5822848 0.6738264 0.7188821 0.8528657 1.0556801 1.0613866 1.0935931 1.0997646 1.1142834 1.1825789 1.2224809 1.3195154 1.3869278 1.3976872 1.4680784 1.6869771 2.1952858 2.2864503 2.4317301 2.5659181 2.9216678 2.9476397 3.0012909 3.0555861 3.0940790 3.3176917 3.7192033 3.7599491 3.8149761 3.9162546 3.9911587 4.1065677 4.1588674 4.2703693 4.2959616 4.4096794 4.4730069 4.5371859 4.6585627 4.8913068 4.8952655 4.9781681 4.9838808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4010.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1718.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 729.218 Mflops Seclr4(Backtransform (CPU)) : 0.030 148.306 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE 622 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1670145 -0.5072417 -0.3727187 -0.3451031 -0.0126095 0.5961330 0.6512262 0.7170808 0.8707847 1.0542380 1.0557052 1.0873424 1.1021923 1.1225176 1.1656269 1.2337411 1.3660676 1.4363849 1.4468824 1.5835061 1.7615062 2.1251062 2.2819768 2.3795559 2.5120456 2.8110378 2.8495371 2.9292401 3.0443432 3.1107868 3.3084677 3.6287292 3.7354709 3.7704232 3.8364257 3.9693756 4.1050501 4.1261351 4.1961262 4.3368967 4.4200430 4.4734913 4.5361713 4.6630803 4.8531167 4.9554243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1661.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 721.266 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.740 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 615 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1638720 -0.5294249 -0.3840968 -0.3524398 -0.0015779 0.5825277 0.6599338 0.7014142 0.9112065 1.0423869 1.0542636 1.0836406 1.1068465 1.1265770 1.1508413 1.2444509 1.3629629 1.4777328 1.5287596 1.6985422 1.8482530 1.9903098 2.2373855 2.4064288 2.5685053 2.6562525 2.7745080 2.8184915 3.0859894 3.1687657 3.3326421 3.5059453 3.5888445 3.6588250 3.7219711 4.0066607 4.0503371 4.1287199 4.2601686 4.4031588 4.4381377 4.4915532 4.5774613 4.6705190 4.7832447 4.9718301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3876.806 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1550.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 738.439 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.740 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 615 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1622760 -0.5403980 -0.3941848 -0.3529609 0.0105878 0.5607299 0.6633827 0.6979332 0.9631214 1.0189840 1.0506096 1.0832731 1.1111600 1.1282149 1.1410848 1.2580652 1.3334353 1.4867003 1.6003890 1.7691006 1.9002084 1.9359937 2.2393636 2.3444837 2.5662570 2.6958933 2.7228655 2.7535394 3.0744877 3.2107726 3.3455007 3.4424474 3.5061612 3.5800414 3.6537762 4.0289142 4.0430187 4.1035730 4.2934867 4.3513210 4.4531167 4.6002327 4.6160486 4.6789099 4.7591495 4.9996391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 615 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 615 128 allocate hpanel 0.6 MB dimensions 615 128 allocate spanelus 0.6 MB dimensions 615 128 allocate slen 0.6 MB dimensions 615 128 allocate x2 0.6 MB dimensions 615 128 allocate legendre 7.8 MB dimensions 615 13 128 allocate al,bl (row) 0.2 MB dimensions 615 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 615 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7753.612 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1661.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 704.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 144.986 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 615 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1626846 -0.5387915 -0.3997004 -0.3457768 0.0205731 0.5479239 0.6392583 0.7175725 0.9802671 1.0098612 1.0447755 1.0855677 1.1150723 1.1286296 1.1365387 1.2789630 1.3119533 1.4608733 1.5672101 1.7880780 1.9111554 1.9539141 2.2556977 2.3521848 2.5860751 2.6802623 2.7242186 2.7472038 3.0281831 3.2234807 3.3681151 3.4044984 3.5379931 3.6316214 3.6438041 4.0341949 4.0799970 4.0977946 4.2706942 4.3512657 4.4507827 4.5509704 4.5869418 4.7243146 4.7999895 4.9988297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1677.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 728.326 Mflops Seclr4(Backtransform (CPU)) : 0.030 145.931 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1649810 -0.5265405 -0.3950172 -0.3349176 0.0248835 0.5459276 0.6173475 0.7296033 0.9386541 1.0383182 1.0391354 1.0902286 1.1174043 1.1277498 1.1387279 1.2785291 1.3240741 1.4132998 1.4814343 1.7456276 1.8362074 2.0186877 2.2870851 2.4590485 2.5486740 2.7007864 2.7747111 2.7877258 3.0116403 3.1471756 3.3598807 3.4992959 3.6148238 3.6993183 3.7883127 4.0319963 4.1141174 4.1404763 4.2410930 4.3376820 4.4012377 4.4516787 4.5710413 4.7113326 4.8830136 4.9171035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1496.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 742.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 113.282 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1685122 -0.5077198 -0.3774480 -0.3250840 0.0206724 0.5490924 0.6112444 0.7245694 0.9084980 1.0356628 1.0517690 1.0988138 1.1174095 1.1247327 1.1481554 1.2604214 1.3276268 1.3637726 1.4174218 1.6351131 1.7366327 2.1384387 2.2655629 2.4657076 2.6077350 2.8289453 2.8363445 2.8873721 3.0241616 3.0840064 3.3160110 3.6400000 3.6502458 3.8338876 3.9742072 3.9973475 4.0834926 4.1639545 4.2500645 4.2592416 4.4174049 4.4594575 4.5576114 4.6397323 4.8702111 4.8874078 4.9494835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 616 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 616 128 allocate hpanel 0.6 MB dimensions 616 128 allocate spanelus 0.6 MB dimensions 616 128 allocate slen 0.6 MB dimensions 616 128 allocate x2 0.6 MB dimensions 616 128 allocate legendre 7.8 MB dimensions 616 13 128 allocate al,bl (row) 0.2 MB dimensions 616 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 616 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2597.166 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1798.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 973.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 145.458 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 616 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1651328 -0.4971207 -0.3771721 -0.3652203 -0.0640388 0.6679131 0.7018186 0.7362171 0.8209057 1.0596154 1.0716327 1.0743031 1.0888771 1.1192117 1.1881352 1.2242539 1.3866209 1.4779022 1.5087272 1.5288140 1.7651590 2.1076999 2.2777083 2.3603206 2.4026985 2.7644889 2.7768047 2.9799168 3.1056109 3.1115910 3.3874859 3.5900863 3.7390710 3.7877801 3.8459107 3.9107291 4.0666714 4.1381744 4.2196280 4.2291326 4.4012023 4.4241826 4.4723052 4.7915507 4.8925185 4.9655079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1685.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 749.299 Mflops Seclr4(Backtransform (CPU)) : 0.040 107.416 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1624151 -0.5064681 -0.3975056 -0.3738941 -0.0587692 0.6484386 0.7271806 0.7385449 0.8486732 1.0479801 1.0666779 1.0757816 1.0960853 1.1226298 1.1686539 1.2300842 1.4142562 1.4911709 1.5500015 1.6245423 1.8434325 1.9778950 2.2440368 2.3464016 2.5441801 2.6367214 2.6904909 2.9760262 3.0126590 3.1892601 3.3749338 3.4653784 3.6683885 3.6845865 3.7942969 3.9259423 3.9977727 4.0640886 4.2354910 4.3416667 4.4449603 4.4819528 4.5636086 4.7082096 4.9313045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7829.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1565.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 728.326 Mflops Seclr4(Backtransform (CPU)) : 0.040 109.448 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 617 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1608057 -0.5093209 -0.4236311 -0.3726192 -0.0391721 0.6125215 0.7148794 0.7640447 0.8976606 1.0288526 1.0591992 1.0791777 1.1022180 1.1240809 1.1513906 1.2371086 1.3780532 1.5422142 1.5588475 1.7054222 1.8554673 1.9846291 2.2538538 2.3346906 2.5314447 2.6275014 2.6755714 2.8692648 3.0731296 3.1506891 3.3673913 3.4360836 3.5497069 3.6038007 3.7053934 3.9406084 3.9798043 4.0531445 4.2442241 4.4122079 4.4774140 4.5431513 4.6319166 4.7490729 4.9586503 4.9631823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2622.545 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1685.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 749.299 Mflops Seclr4(Backtransform (CPU)) : 0.040 107.416 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 618 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1607614 -0.5105689 -0.4383276 -0.3629465 -0.0144376 0.5810717 0.6843880 0.7769020 0.9570853 0.9988479 1.0511681 1.0808757 1.1082297 1.1252458 1.1395907 1.2545071 1.3351661 1.5221283 1.5522603 1.7548528 1.8573252 2.0723472 2.2361351 2.3412395 2.5341651 2.6060488 2.6977771 2.8378882 2.9890294 3.2089204 3.3297520 3.4493153 3.5201025 3.5703091 3.6679361 3.9698178 4.0086384 4.0654628 4.2387432 4.3767953 4.4866712 4.5672038 4.6099848 4.8767094 4.9354704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 619 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 619 128 allocate hpanel 0.6 MB dimensions 619 128 allocate spanelus 0.6 MB dimensions 619 128 allocate slen 0.6 MB dimensions 619 128 allocate x2 0.6 MB dimensions 619 128 allocate legendre 7.9 MB dimensions 619 13 128 allocate al,bl (row) 0.2 MB dimensions 619 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 619 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7905.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1581.178 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 735.431 Mflops Seclr4(Backtransform (CPU)) : 0.040 107.764 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 619 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1622976 -0.5185973 -0.4264294 -0.3487692 0.0084695 0.5586381 0.6482035 0.7654439 0.9646549 1.0083521 1.0440318 1.0828249 1.1147348 1.1268194 1.1341307 1.2878055 1.3042452 1.4680671 1.5096241 1.7797701 1.9048709 2.0082772 2.2457547 2.4204809 2.6121928 2.6251081 2.6976277 2.7436402 2.9634570 3.2351198 3.3537644 3.4081171 3.5807829 3.6401652 3.6780933 4.0411357 4.0525053 4.0982777 4.2457561 4.3118775 4.4287197 4.4863195 4.6438404 4.8510240 4.9783519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1718.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 763.942 Mflops Seclr4(Backtransform (CPU)) : 0.040 106.393 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1609388 -0.4976976 -0.3912578 -0.3909172 -0.1116939 0.7082298 0.7482876 0.7947863 0.8033359 1.0519002 1.0661602 1.0836122 1.0906620 1.1207067 1.1908451 1.2247218 1.4399348 1.5169323 1.5599860 1.6083230 1.8152765 1.9400895 2.2592868 2.3019058 2.5551916 2.5803721 2.5926786 2.9080536 3.1495598 3.2880169 3.3537867 3.4653723 3.7156210 3.7235184 3.8464249 3.8751529 3.9517311 4.0847718 4.1055732 4.2802439 4.4015442 4.4597872 4.5014382 4.7871552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 620 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 620 128 allocate hpanel 0.6 MB dimensions 620 128 allocate spanelus 0.6 MB dimensions 620 128 allocate slen 0.6 MB dimensions 620 128 allocate x2 0.6 MB dimensions 620 128 allocate legendre 7.9 MB dimensions 620 13 128 allocate al,bl (row) 0.2 MB dimensions 620 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 620 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3972.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1702.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 756.597 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.112 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 620 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1597521 -0.4895161 -0.4281358 -0.3892256 -0.0901585 0.6681373 0.7459184 0.8200416 0.8375997 1.0398388 1.0639977 1.0841633 1.0956800 1.1212684 1.1699452 1.2282659 1.4430518 1.4950460 1.6160130 1.6336565 1.8264273 1.9626759 2.2638006 2.3329801 2.4690120 2.5304114 2.6817916 2.9630337 3.0612160 3.2077582 3.3316465 3.4449974 3.6256507 3.6542648 3.7907102 3.9271649 3.9369219 4.0215725 4.1185338 4.3473481 4.4289379 4.5413504 4.6655066 4.7186251 4.9900815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 622 allocate HS 3.0 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 622 128 allocate hpanel 0.6 MB dimensions 622 128 allocate spanelus 0.6 MB dimensions 622 128 allocate slen 0.6 MB dimensions 622 128 allocate x2 0.6 MB dimensions 622 128 allocate legendre 7.9 MB dimensions 622 13 128 allocate al,bl (row) 0.2 MB dimensions 622 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 622 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8021.395 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1604.279 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 746.176 Mflops Seclr4(Backtransform (CPU)) : 0.030 145.081 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 622 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1596847 -0.4721008 -0.4691971 -0.3789639 -0.0537039 0.6231704 0.7237367 0.8144609 0.8927196 1.0211543 1.0581266 1.0825139 1.1010359 1.1223233 1.1515626 1.2348548 1.3834845 1.5317684 1.5817744 1.6979351 1.8194623 2.0802277 2.2247475 2.3545722 2.4587223 2.5339048 2.7183695 2.9895915 3.0159302 3.0895332 3.3866391 3.4033458 3.5331195 3.6052504 3.7264418 3.9421460 3.9501927 4.0455411 4.1535580 4.4123921 4.4605901 4.5932198 4.6210170 4.8627418 4.9538246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 633 allocate HS 3.1 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 633 128 allocate hpanel 0.6 MB dimensions 633 128 allocate spanelus 0.6 MB dimensions 633 128 allocate slen 0.6 MB dimensions 633 128 allocate x2 0.6 MB dimensions 633 128 allocate legendre 8.0 MB dimensions 633 13 128 allocate al,bl (row) 0.2 MB dimensions 633 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 633 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 8454.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1690.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 768.594 Mflops Seclr4(Backtransform (CPU)) : 0.040 110.189 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE 633 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1593981 -0.4936864 -0.4040313 -0.3958259 -0.1307004 0.7171374 0.7513362 0.7992045 0.8465716 1.0484279 1.0674039 1.0884406 1.0922668 1.1207891 1.1916793 1.2249278 1.4609960 1.5239182 1.5636001 1.6444932 1.8249499 1.8779252 2.3054886 2.3478111 2.4331990 2.4645444 2.6708467 2.8824661 3.1596517 3.2406747 3.3901178 3.5059272 3.6682400 3.7167865 3.8619768 3.8861594 3.9054531 3.9981681 4.0653539 4.2892740 4.3928703 4.4697501 4.5564226 4.7741198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 618 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 618 128 allocate hpanel 0.6 MB dimensions 618 128 allocate spanelus 0.6 MB dimensions 618 128 allocate slen 0.6 MB dimensions 618 128 allocate x2 0.6 MB dimensions 618 128 allocate legendre 7.8 MB dimensions 618 13 128 allocate al,bl (row) 0.2 MB dimensions 618 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 618 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3933.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1685.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 749.299 Mflops Seclr4(Backtransform (CPU)) : 0.040 107.416 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE 618 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1639080 -0.5129132 -0.3989309 -0.3564989 -0.0146426 0.5911569 0.6693712 0.7438867 0.8897253 1.0427724 1.0578819 1.0782359 1.1072704 1.1247633 1.1510994 1.2505395 1.3612504 1.4679612 1.4873949 1.6847835 1.8466975 2.0098118 2.2640659 2.4151268 2.5128996 2.7094560 2.7452109 2.8779162 3.0309004 3.1701946 3.2705132 3.5233302 3.6670568 3.7265893 3.7619348 3.9991709 4.0282095 4.0978200 4.2776705 4.2852383 4.4557629 4.4820578 4.6315914 4.6483243 4.9233901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 614 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 614 128 allocate hpanel 0.6 MB dimensions 614 128 allocate spanelus 0.6 MB dimensions 614 128 allocate slen 0.6 MB dimensions 614 128 allocate x2 0.6 MB dimensions 614 128 allocate legendre 7.8 MB dimensions 614 13 128 allocate al,bl (row) 0.2 MB dimensions 614 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 614 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 46 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 2571.950 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1780.581 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 734.843 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.386 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 614 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1616085 -0.5145887 -0.4161953 -0.3707148 -0.0124746 0.5743175 0.7048842 0.7511735 0.9272797 1.0164148 1.0606987 1.0754678 1.1125465 1.1251644 1.1381844 1.2654216 1.3255690 1.5193700 1.5344216 1.7432424 1.8836056 1.9918832 2.2314122 2.3722325 2.5785519 2.6394880 2.6881943 2.8143628 3.0408122 3.2297103 3.3037445 3.4053350 3.5550186 3.6071946 3.7075749 3.9881006 4.0112243 4.0662524 4.3057611 4.3832740 4.4384596 4.5283875 4.6209291 4.7910555 4.9431566 4.9811842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 7982.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1596.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 1030.035 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.462 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1607613 -0.5146693 -0.4219892 -0.3772062 -0.0110449 0.5675489 0.7270847 0.7443636 0.9727355 0.9765414 1.0618343 1.0754760 1.1151687 1.1252052 1.1324757 1.2814045 1.2948193 1.5519702 1.5601043 1.7473895 1.8639702 2.0249472 2.2713775 2.3094246 2.5237182 2.6604440 2.6812369 2.8247211 3.0542141 3.2117135 3.3495112 3.3567982 3.5033756 3.5570881 3.6882797 3.9686053 3.9794348 4.0742456 4.3240477 4.3838391 4.4899603 4.5672323 4.6033403 4.8493305 4.8784890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1596.554 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 760.264 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.462 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE 621 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1605355 -0.4964422 -0.4138803 -0.3994057 -0.0527218 0.6177397 0.7598724 0.7716148 0.8753143 1.0272045 1.0687875 1.0754026 1.1029331 1.1222451 1.1527389 1.2446520 1.3775973 1.4933358 1.6004610 1.6864919 1.8508549 1.9918658 2.2220326 2.3433415 2.5216762 2.6234002 2.6540572 2.9584069 3.0289719 3.2312533 3.3213721 3.3503768 3.5850066 3.6136431 3.7613932 3.9376999 4.0116020 4.0261106 4.2667694 4.3084248 4.4419807 4.5886270 4.6691555 4.7188131 4.9629502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 621 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 621 128 allocate hpanel 0.6 MB dimensions 621 128 allocate spanelus 0.6 MB dimensions 621 128 allocate slen 0.6 MB dimensions 621 128 allocate x2 0.6 MB dimensions 621 128 allocate legendre 7.9 MB dimensions 621 13 128 allocate al,bl (row) 0.2 MB dimensions 621 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 621 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3991.384 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1710.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 742.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 144.615 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 621 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.1596698 -0.4821436 -0.4412743 -0.4052986 -0.0374199 0.5909506 0.7639364 0.7924757 0.9191954 0.9949740 1.0685959 1.0769497 1.1096940 1.1216665 1.1382893 1.2591181 1.3286693 1.5192535 1.6179090 1.7089902 1.8376726 2.0752472 2.2033980 2.3539736 2.4510286 2.6052122 2.6934829 2.9561879 3.0617237 3.1921723 3.2904496 3.3377882 3.4540764 3.5675292 3.7792371 3.9230066 3.9621952 4.0687774 4.2698606 4.3726419 4.4407996 4.5524499 4.7041543 4.9079632 4.9527224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 617 allocate HS 2.9 MB allocate Z 4.7 MB allocate spanel 0.6 MB dimensions 617 128 allocate hpanel 0.6 MB dimensions 617 128 allocate spanelus 0.6 MB dimensions 617 128 allocate slen 0.6 MB dimensions 617 128 allocate x2 0.6 MB dimensions 617 128 allocate legendre 7.8 MB dimensions 617 13 128 allocate al,bl (row) 0.2 MB dimensions 617 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 617 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 3914.752 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1806.809 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 728.326 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.586 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE 617 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.1600640 -0.4908446 -0.4427334 -0.3921037 -0.0230296 0.5754836 0.7441384 0.7851423 0.9577861 0.9717632 1.0659390 1.0754035 1.1154493 1.1228152 1.1308785 1.2841634 1.2925136 1.5250060 1.5898015 1.7286183 1.8523713 2.1130559 2.1696820 2.3641030 2.4802795 2.6384456 2.6699719 2.9128696 3.0117471 3.2705677 3.2807529 3.3522273 3.4343652 3.5606157 3.7442798 3.9424396 3.9729841 4.0932675 4.2798474 4.3745298 4.4872290 4.4979887 4.6779248 4.9325441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 625 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 625 128 allocate hpanel 0.6 MB dimensions 625 128 allocate spanelus 0.6 MB dimensions 625 128 allocate slen 0.6 MB dimensions 625 128 allocate x2 0.6 MB dimensions 625 128 allocate legendre 7.9 MB dimensions 625 13 128 allocate al,bl (row) 0.2 MB dimensions 625 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 625 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 45 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4069.010 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 1627.604 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 757.025 Mflops Seclr4(Backtransform (CPU)) : 0.030 146.484 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 625 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.1593009 -0.4753524 -0.4304755 -0.4192014 -0.0673152 0.6276618 0.7658913 0.8229628 0.8703682 1.0191058 1.0683395 1.0825340 1.1015069 1.1204465 1.1532845 1.2428057 1.3831634 1.4926047 1.6471047 1.6754623 1.8169711 2.0208330 2.2338387 2.3661771 2.4179154 2.5361224 2.7170468 3.0214851 3.0605122 3.1916906 3.2580039 3.3434700 3.5543399 3.5940866 3.8078951 3.9035333 3.9971767 4.0386315 4.1619921 4.3147278 4.4353244 4.6336559 4.7199932 4.7560916 4.9787624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 629 allocate HS 3.0 MB allocate Z 4.8 MB allocate spanel 0.6 MB dimensions 629 128 allocate hpanel 0.6 MB dimensions 629 128 allocate spanelus 0.6 MB dimensions 629 128 allocate slen 0.6 MB dimensions 629 128 allocate x2 0.6 MB dimensions 629 128 allocate legendre 8.0 MB dimensions 629 13 128 allocate al,bl (row) 0.2 MB dimensions 629 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 629 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 44 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 4147.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1777.558 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 809.295 Mflops Seclr4(Backtransform (CPU)) : 0.040 108.801 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.1, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 629 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.1592522 -0.4485151 -0.4485151 -0.4413190 -0.0347626 0.5827146 0.7928135 0.7928135 0.9544615 0.9544615 1.0748789 1.0748789 1.1156619 1.1202754 1.1295007 1.2884821 1.2884821 1.5091634 1.6484234 1.7011698 1.8406802 2.1399899 2.1399899 2.3737364 2.4105674 2.6487623 2.6487623 3.0496261 3.0496261 3.2077579 3.2595363 3.3261028 3.3261028 3.5507154 3.8352995 3.9023710 3.9572133 4.1082501 4.2922623 4.2922623 4.4960420 4.4960420 4.7411508 4.9582332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 1.7 (INIT = 0.3 + K-POINTS = 1.3) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.4 + K-POINTS = 0.1) Maximum WALL clock time: 10.5694530010223 Maximum CPU time: 106.480000000000