CmN-PM 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.10497 0.10497 0.10497 0.10497 -0.10497 0.10497 0.10497 0.10497 -0.10497 0.00000 4.76306 4.76306 4.76306 0.00000 4.76306 4.76306 4.76306 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9075 E(BOTTOM)= -3.120 E(TOP)= -2.695 LOCAL ORBITAL :E1_0001: E( 1)= -0.6750 E(BOTTOM)= -1.280 E(TOP)= -0.070 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.7000 E(BOTTOM)= 0.500 E(TOP)= 0.900 APW+lo :E2_0001: E( 2)= 0.9000 E(BOTTOM)= 0.510 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.565203E+00 0.281213E+00 -0.300779E-01 -0.298047E+00 0.279175E-01 6 6 6 1 0.189781E+00 -0.269036E+00 -0.298465E+00 -0.420022E+00 0.151854E+00 4 4 4 2 -0.410093E+00 0.132488E+00 0.148058E+00 0.342360E+00 0.351604E-01 3 3 3 3 -0.126060E+00 0.127798E+00 0.625879E+00 0.635160E+00 0.807209E+00 1 1 1 4 0.754525E+00 0.952807E+00 -0.527447E-01 -0.278661E+00 0.387946E-02 0 0 0 5 0.859706E+00 0.150740E+01 -0.354232E-01 -0.248217E+00 0.132893E-02 0 0 0 6 0.942141E+00 0.207544E+01 -0.272181E-01 -0.229775E+00 0.667887E-03 0 0 0 7 0.101414E+01 0.267249E+01 -0.220625E-01 -0.215894E+00 0.386867E-03 0 0 0 8 0.107952E+01 0.330141E+01 -0.184645E-01 -0.204663E+00 0.243594E-03 0 0 0 9 0.114012E+01 0.396247E+01 -0.157989E-01 -0.195220E+00 0.162437E-03 0 0 0 10 0.119702E+01 0.465513E+01 -0.137436E-01 -0.187083E+00 0.113057E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.106386E+00 0.162544E+00 0.237316E+00 -0.145300E+00 0 5 0 1 -0.121846E+00 -0.577217E+00 0.912263E+00 0.159433E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.30348 5.70271 0.00000 LO COEFFICIENT: l,A,B,C 0 0.17748 0.00000 0.94291 LO COEFFICIENT: l,A,B,C 1 0.97065 0.61719 0.00000 LO COEFFICIENT: l,A,B,C 1 0.39943 0.00000 0.62214 LO COEFFICIENT: l,A,B,C 2 0.88745 2.45805 0.00000 LO COEFFICIENT: l,A,B,C 3 0.98402 0.19819 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 26 :E0_0002: E( 0)= -0.1650 E(BOTTOM)= -0.960 E(TOP)= 0.630 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.279864E+00 0.381575E+00 0.327476E+00 0.446802E+00 0.115869E+00 1 1 1 1 0.435453E+00 -0.159473E+00 -0.290034E+00 -0.467921E+00 0.101797E+00 0 0 0 2 0.869868E+00 0.707935E+00 -0.743375E-01 -0.347899E+00 0.461570E-02 0 0 0 3 0.102818E+01 0.142835E+01 -0.473157E-01 -0.308875E+00 0.147554E-02 0 0 0 4 0.115240E+01 0.221367E+01 -0.346729E-01 -0.283532E+00 0.667882E-03 0 0 0 5 0.126066E+01 0.307413E+01 -0.270867E-01 -0.264343E+00 0.354819E-03 0 0 0 6 0.135874E+01 0.400785E+01 -0.220041E-01 -0.248874E+00 0.207980E-03 0 0 0 7 0.144941E+01 0.501120E+01 -0.183692E-01 -0.235961E+00 0.130591E-03 0 0 0 8 0.153429E+01 0.608046E+01 -0.156511E-01 -0.224929E+00 0.863524E-04 0 0 0 9 0.161443E+01 0.721224E+01 -0.135505E-01 -0.215341E+00 0.594731E-04 0 0 0 10 0.169058E+01 0.840352E+01 -0.118848E-01 -0.206897E+00 0.423386E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.118320E+00 0.570787E+00 0.985753E+00 0.572415E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.96020 0.82059 0.00000 LO COEFFICIENT: l,A,B,C 0 0.71954 0.00000 -1.70194 LO COEFFICIENT: l,A,B,C 1 0.90187 1.35405 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 26 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.0000000 FRACTIONAL VOLUME WITHIN MT= 0.3028457 0.1550570 ONE/UNIT CELL VOLUME= 0.462714176E-02 LATTICE CONSTANTS ARE: 9.52611 9.52611 9.52611 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.07085 K= -1 -1 -1 IND= 8 1. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00533 2. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00533 3. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00533 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00533 5. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00533 6. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00533 7. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00533 8. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00533 K= 0 0 -2 IND= 6 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.03700 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.03700 3. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.03700 4. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.03700 5. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.03700 6. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.03700 K= 0 -2 -2 IND=12 1. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01347 2. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01347 3. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01347 4. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01347 5. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01347 6. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01347 7. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01347 8. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01347 9. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01347 10. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01347 11. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01347 12. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01347 K= -1 -1 -3 IND=24 1. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00755 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00755 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00755 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00755 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00755 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00755 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00755 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00755 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00755 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00755 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00755 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00755 13. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00755 14. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00755 15. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00755 16. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00755 17. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00755 18. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00755 19. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00755 20. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00755 21. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00755 22. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00755 23. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00755 24. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00755 K= -2 -2 -2 IND= 8 1. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00666 2. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00666 3. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00666 4. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00666 5. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00666 6. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00666 7. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00666 8. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00666 K= 0 0 -4 IND= 6 1. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00240 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00240 3. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00240 4. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00240 5. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00240 6. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00240 K= -1 -3 -3 IND=24 1. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00810 2. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00810 3. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00810 4. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00810 5. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00810 6. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00810 7. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00810 8. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00810 9. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00810 10. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00810 11. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00810 12. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00810 13. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00810 14. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00810 15. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00810 16. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00810 17. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00810 18. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00810 19. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00810 20. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00810 21. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00810 22. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00810 23. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00810 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00810 K= 0 -2 -4 IND=24 Matrix size 177 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 177 128 allocate hpanel 0.2 MB dimensions 177 128 allocate spanelus 0.2 MB dimensions 177 128 allocate slen 0.2 MB dimensions 177 128 allocate x2 0.2 MB dimensions 177 128 allocate legendre 2.2 MB dimensions 177 13 128 allocate al,bl (row) 0.1 MB dimensions 177 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 177 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 739.364 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 177 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8752555 -0.7345013 -0.6793823 -0.6571197 -0.1729180 0.4427876 0.5253986 0.5770875 0.7009521 0.7123496 0.7195381 0.7371401 0.7405041 0.7632879 0.7686786 0.9914133 1.1326525 1.1667274 1.2327868 1.4008757 1.5026926 1.7995196 1.9636027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 179 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 179 128 allocate hpanel 0.2 MB dimensions 179 128 allocate spanelus 0.2 MB dimensions 179 128 allocate slen 0.2 MB dimensions 179 128 allocate x2 0.2 MB dimensions 179 128 allocate legendre 2.3 MB dimensions 179 13 128 allocate al,bl (row) 0.1 MB dimensions 179 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 179 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 764.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 179 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8744308 -0.7325960 -0.6798012 -0.6740047 -0.2079877 0.5142319 0.5660909 0.5822545 0.7018516 0.7146218 0.7221234 0.7256464 0.7282418 0.7739753 0.7988138 0.8716592 1.1570092 1.2913162 1.3116711 1.3284730 1.5210410 1.7571820 1.9913313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 181 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 181 128 allocate hpanel 0.2 MB dimensions 181 128 allocate spanelus 0.2 MB dimensions 181 128 allocate slen 0.2 MB dimensions 181 128 allocate x2 0.2 MB dimensions 181 128 allocate legendre 2.3 MB dimensions 181 13 128 allocate al,bl (row) 0.1 MB dimensions 181 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 181 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 197.658 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 790.632 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 181 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8737696 -0.7378870 -0.6886243 -0.6773591 -0.2032970 0.5163893 0.5711744 0.5829961 0.7073582 0.7114618 0.7194834 0.7230928 0.7287874 0.7547765 0.7828670 0.9039322 1.2043737 1.2907300 1.3496146 1.4054515 1.5603733 1.6472031 1.9468079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 180 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 180 128 allocate hpanel 0.2 MB dimensions 180 128 allocate spanelus 0.2 MB dimensions 180 128 allocate slen 0.2 MB dimensions 180 128 allocate x2 0.2 MB dimensions 180 128 allocate legendre 2.3 MB dimensions 180 13 128 allocate al,bl (row) 0.1 MB dimensions 180 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 180 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) : 0.0 Wall Time for VxV (hns) : 0.0 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 777.600 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 180 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8733796 -0.7386118 -0.7001097 -0.6769951 -0.1930125 0.4965430 0.5701808 0.5918860 0.7094712 0.7101538 0.7178994 0.7238999 0.7308855 0.7451331 0.7675587 0.9540328 1.1794251 1.3266176 1.3567628 1.4673138 1.5276812 1.6828108 1.9346542 1.9953948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 183 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 183 128 allocate hpanel 0.2 MB dimensions 183 128 allocate spanelus 0.2 MB dimensions 183 128 allocate slen 0.2 MB dimensions 183 128 allocate x2 0.2 MB dimensions 183 128 allocate legendre 2.3 MB dimensions 183 13 128 allocate al,bl (row) 0.1 MB dimensions 183 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 183 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 408.566 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 183 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8733687 -0.7372425 -0.7080373 -0.6729842 -0.1804040 0.4734392 0.5550024 0.5996377 0.7081670 0.7104425 0.7172437 0.7250665 0.7336551 0.7444282 0.7556131 1.0237191 1.1184313 1.3219428 1.3326559 1.4876854 1.5557872 1.7575073 1.8907513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 185 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 185 128 allocate hpanel 0.2 MB dimensions 185 128 allocate spanelus 0.2 MB dimensions 185 128 allocate slen 0.2 MB dimensions 185 128 allocate x2 0.2 MB dimensions 185 128 allocate legendre 2.3 MB dimensions 185 13 128 allocate al,bl (row) 0.1 MB dimensions 185 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 185 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 844.217 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 185 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8737384 -0.7405653 -0.7026945 -0.6670750 -0.1693362 0.4535155 0.5377824 0.5946625 0.7074202 0.7106204 0.7151645 0.7274396 0.7359491 0.7491465 0.7504112 1.0658572 1.0998850 1.2701360 1.2858582 1.5360845 1.5895781 1.6968438 1.9081340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 183 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 183 128 allocate hpanel 0.2 MB dimensions 183 128 allocate spanelus 0.2 MB dimensions 183 128 allocate slen 0.2 MB dimensions 183 128 allocate x2 0.2 MB dimensions 183 128 allocate legendre 2.3 MB dimensions 183 13 128 allocate al,bl (row) 0.1 MB dimensions 183 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 183 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 817.132 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 183 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8734158 -0.7368018 -0.6865020 -0.6841503 -0.2285859 0.5599776 0.5886141 0.6023675 0.7101925 0.7119015 0.7196197 0.7229348 0.7257241 0.7540132 0.8020982 0.8588138 1.2192314 1.3200383 1.3581228 1.3991531 1.5295023 1.6159859 1.9672305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 184 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 184 128 allocate hpanel 0.2 MB dimensions 184 128 allocate spanelus 0.2 MB dimensions 184 128 allocate slen 0.2 MB dimensions 184 128 allocate x2 0.2 MB dimensions 184 128 allocate legendre 2.3 MB dimensions 184 13 128 allocate al,bl (row) 0.1 MB dimensions 184 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 184 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 207.650 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 830.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 184 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8731299 -0.7333869 -0.6994256 -0.6842964 -0.2200138 0.5373123 0.5863154 0.6196984 0.7105742 0.7132604 0.7199918 0.7235795 0.7279218 0.7438069 0.7852334 0.8920931 1.2382273 1.2878782 1.4044235 1.4165832 1.4967362 1.6635135 1.9447178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 184 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 184 128 allocate hpanel 0.2 MB dimensions 184 128 allocate spanelus 0.2 MB dimensions 184 128 allocate slen 0.2 MB dimensions 184 128 allocate x2 0.2 MB dimensions 184 128 allocate legendre 2.3 MB dimensions 184 13 128 allocate al,bl (row) 0.1 MB dimensions 184 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 184 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 622.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 830.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 184 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8731131 -0.7242357 -0.7174963 -0.6798247 -0.2021000 0.5067397 0.5744069 0.6178756 0.7104222 0.7110171 0.7199975 0.7239877 0.7304241 0.7424160 0.7687784 0.9469659 1.1756151 1.3235480 1.3742440 1.4431588 1.5095155 1.7587982 1.8961161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 179 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 179 128 allocate hpanel 0.2 MB dimensions 179 128 allocate spanelus 0.2 MB dimensions 179 128 allocate slen 0.2 MB dimensions 179 128 allocate x2 0.2 MB dimensions 179 128 allocate legendre 2.3 MB dimensions 179 13 128 allocate al,bl (row) 0.1 MB dimensions 179 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 179 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 764.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE 179 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.8730451 -0.7371006 -0.6889275 -0.6884704 -0.2381984 0.5665861 0.5910341 0.6345716 0.7111085 0.7165576 0.7209634 0.7247074 0.7259814 0.7420190 0.8036423 0.8559430 1.2529753 1.3166138 1.3627708 1.4303501 1.4948657 1.5957129 1.9716624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 175 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 175 128 allocate hpanel 0.2 MB dimensions 175 128 allocate spanelus 0.2 MB dimensions 175 128 allocate slen 0.2 MB dimensions 175 128 allocate x2 0.2 MB dimensions 175 128 allocate legendre 2.2 MB dimensions 175 13 128 allocate al,bl (row) 0.1 MB dimensions 175 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 175 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 714.583 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE 175 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8741291 -0.7389386 -0.6896466 -0.6697470 -0.1829280 0.4750051 0.5459172 0.5856274 0.7065348 0.7104430 0.7187254 0.7265252 0.7329562 0.7577785 0.7665677 0.9584251 1.1688712 1.2633782 1.2905446 1.4536882 1.5736818 1.6752150 1.9520258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 182 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 182 128 allocate hpanel 0.2 MB dimensions 182 128 allocate spanelus 0.2 MB dimensions 182 128 allocate slen 0.2 MB dimensions 182 128 allocate x2 0.2 MB dimensions 182 128 allocate legendre 2.3 MB dimensions 182 13 128 allocate al,bl (row) 0.1 MB dimensions 182 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 182 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 803.809 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 182 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8735733 -0.7399302 -0.6979448 -0.6751491 -0.1809195 0.4724811 0.5607426 0.5883484 0.7087619 0.7098688 0.7176407 0.7236572 0.7345769 0.7475828 0.7578792 1.0023637 1.1314262 1.2988407 1.3344155 1.4998924 1.5661366 1.6874239 1.9089751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 181 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 181 128 allocate hpanel 0.2 MB dimensions 181 128 allocate spanelus 0.2 MB dimensions 181 128 allocate slen 0.2 MB dimensions 181 128 allocate x2 0.2 MB dimensions 181 128 allocate legendre 2.3 MB dimensions 181 13 128 allocate al,bl (row) 0.1 MB dimensions 181 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 181 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) : 0.0 Wall Time for VxV (hns) : 0.0 24 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 592.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 790.632 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 181 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8733685 -0.7399538 -0.7007969 -0.6776571 -0.1801094 0.4703151 0.5718874 0.5852424 0.7092591 0.7095542 0.7175192 0.7233907 0.7359968 0.7441732 0.7541707 1.0628666 1.0632909 1.3423190 1.3506492 1.4722084 1.5689139 1.7193276 1.9201156 1.9767766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 183 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 183 128 allocate hpanel 0.2 MB dimensions 183 128 allocate spanelus 0.2 MB dimensions 183 128 allocate slen 0.2 MB dimensions 183 128 allocate x2 0.2 MB dimensions 183 128 allocate legendre 2.3 MB dimensions 183 13 128 allocate al,bl (row) 0.1 MB dimensions 183 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 183 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 817.132 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE 183 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8733177 -0.7336047 -0.6970175 -0.6856217 -0.2028179 0.5064379 0.5926683 0.5930745 0.7101795 0.7115751 0.7204576 0.7211368 0.7310962 0.7471596 0.7697996 0.9381899 1.1771791 1.2822003 1.3917942 1.4557519 1.5285717 1.6882430 1.9136590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 181 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 181 128 allocate hpanel 0.2 MB dimensions 181 128 allocate spanelus 0.2 MB dimensions 181 128 allocate slen 0.2 MB dimensions 181 128 allocate x2 0.2 MB dimensions 181 128 allocate legendre 2.3 MB dimensions 181 13 128 allocate al,bl (row) 0.1 MB dimensions 181 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 181 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 790.632 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 181 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.8731102 -0.7260846 -0.7086392 -0.6885048 -0.1971317 0.4915739 0.5928129 0.6062733 0.7108143 0.7118298 0.7206904 0.7224309 0.7341973 0.7427469 0.7606154 0.9885421 1.1106772 1.3108612 1.4052633 1.4386255 1.5471327 1.7606575 1.8757165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 180 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 180 128 allocate hpanel 0.2 MB dimensions 180 128 allocate spanelus 0.2 MB dimensions 180 128 allocate slen 0.2 MB dimensions 180 128 allocate x2 0.2 MB dimensions 180 128 allocate legendre 2.3 MB dimensions 180 13 128 allocate al,bl (row) 0.1 MB dimensions 180 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 180 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 194.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 777.600 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE 180 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8732037 -0.7278618 -0.7108841 -0.6833649 -0.1891320 0.4800629 0.5814466 0.6034205 0.7098733 0.7114314 0.7202053 0.7222494 0.7359762 0.7439095 0.7556239 1.0487801 1.0566973 1.3122887 1.3817721 1.4529095 1.5652809 1.7931442 1.8452774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 187 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 187 128 allocate hpanel 0.2 MB dimensions 187 128 allocate spanelus 0.2 MB dimensions 187 128 allocate slen 0.2 MB dimensions 187 128 allocate x2 0.2 MB dimensions 187 128 allocate legendre 2.4 MB dimensions 187 13 128 allocate al,bl (row) 0.1 MB dimensions 187 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 187 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 871.894 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 187 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.8730234 -0.7274681 -0.6996843 -0.6952599 -0.2120076 0.5152272 0.5953389 0.6218629 0.7105412 0.7140904 0.7211203 0.7238366 0.7305861 0.7414392 0.7708219 0.9317026 1.1750095 1.2873252 1.4313345 1.4314643 1.5067566 1.7129317 1.9054777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 181 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 181 128 allocate hpanel 0.2 MB dimensions 181 128 allocate spanelus 0.2 MB dimensions 181 128 allocate slen 0.2 MB dimensions 181 128 allocate x2 0.2 MB dimensions 181 128 allocate legendre 2.3 MB dimensions 181 13 128 allocate al,bl (row) 0.1 MB dimensions 181 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 181 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) : 0.0 Wall Time for VxV (hns) : 0.0 23 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 790.632 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 181 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.8730117 -0.7138471 -0.7138471 -0.6984906 -0.1982206 0.4887780 0.6067283 0.6067283 0.7120159 0.7120159 0.7224600 0.7224600 0.7359363 0.7415641 0.7571288 1.0422935 1.0422935 1.3051639 1.4198278 1.4320589 1.5619499 1.8174324 1.8174324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 18 ===> TOTAL CPU TIME: 0.1 (INIT = 0.1 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.2 (INIT = 0.1 + K-POINTS = 0.0) Maximum WALL clock time: 2.31260514259338 Maximum CPU time: 1.08000000000000