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 186 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 186 128 allocate hpanel 0.2 MB dimensions 186 128 allocate spanelus 0.2 MB dimensions 186 128 allocate slen 0.2 MB dimensions 186 128 allocate x2 0.2 MB dimensions 186 128 allocate legendre 2.4 MB dimensions 186 13 128 allocate al,bl (row) 0.1 MB dimensions 186 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 186 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 643.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 857.981 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 186 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.8775658 -0.6862892 -0.6580836 -0.6580836 -0.2291478 0.4852094 0.5669109 0.5669109 0.6912836 0.7324035 0.7324035 0.7348820 0.7727976 0.8291306 0.8291306 0.8947656 0.9938833 1.0948366 1.0948366 1.1824783 1.3443803 1.7560549 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 22 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= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 181 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8766968 -0.7059772 -0.6620317 -0.6609913 -0.2095187 0.4696620 0.5627139 0.5666699 0.6932233 0.7242148 0.7270279 0.7347293 0.7556804 0.8023794 0.8143022 0.8976894 1.0485555 1.1482889 1.1530047 1.2266300 1.4132119 1.8442395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** 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)) : 0.010 184.841 Mflops 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= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 177 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8756455 -0.7295124 -0.6648919 -0.6644848 -0.1870099 0.4584368 0.5492717 0.5600966 0.6976493 0.7164525 0.7210516 0.7353226 0.7417301 0.7703516 0.7893849 0.9289203 1.1328710 1.2009200 1.2154917 1.3090052 1.4766573 1.8768176 1.9955353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 178 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 178 128 allocate hpanel 0.2 MB dimensions 178 128 allocate spanelus 0.2 MB dimensions 178 128 allocate slen 0.2 MB dimensions 178 128 allocate x2 0.2 MB dimensions 178 128 allocate legendre 2.3 MB dimensions 178 13 128 allocate al,bl (row) 0.1 MB dimensions 178 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 178 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)) : 0.010 751.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 178 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8746926 -0.7489935 -0.6696024 -0.6659142 -0.1668677 0.4463271 0.5393270 0.5485368 0.7029508 0.7109825 0.7153534 0.7326151 0.7352230 0.7523037 0.7672632 0.9760892 1.1848322 1.2643089 1.2788409 1.4119644 1.5323602 1.7311739 1.9340808 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 24 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= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 183 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8740953 -0.7603781 -0.6750276 -0.6648621 -0.1524264 0.4313980 0.5350637 0.5412539 0.7058237 0.7080543 0.7112764 0.7296008 0.7341091 0.7455827 0.7537229 1.0368268 1.1759631 1.2777050 1.3675997 1.5109450 1.5850620 1.6179676 1.8760890 1.9972787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 186 allocate HS 0.3 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 186 128 allocate hpanel 0.2 MB dimensions 186 128 allocate spanelus 0.2 MB dimensions 186 128 allocate slen 0.2 MB dimensions 186 128 allocate x2 0.2 MB dimensions 186 128 allocate legendre 2.4 MB dimensions 186 13 128 allocate al,bl (row) 0.1 MB dimensions 186 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 186 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)) : 0.010 643.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 857.981 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 -0.41667 24 MATRIX SIZE 186 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8740155 -0.7619657 -0.6789869 -0.6619925 -0.1461342 0.4200046 0.5235736 0.5516029 0.7061792 0.7087454 0.7092269 0.7321515 0.7332694 0.7449812 0.7477699 1.0977150 1.1394953 1.2461439 1.3686020 1.5609582 1.6050198 1.6098597 1.9178584 1.9190090 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)) : 0.010 602.857 Mflops 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= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 182 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8744750 -0.7539706 -0.6798832 -0.6580273 -0.1500338 0.4186420 0.5172641 0.5633745 0.7062917 0.7076430 0.7125847 0.7355295 0.7388751 0.7465044 0.7506097 1.0800748 1.1559183 1.1851853 1.2913290 1.5394936 1.5460183 1.6839979 1.9428077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 176 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 176 128 allocate hpanel 0.2 MB dimensions 176 128 allocate spanelus 0.2 MB dimensions 176 128 allocate slen 0.2 MB dimensions 176 128 allocate x2 0.2 MB dimensions 176 128 allocate legendre 2.2 MB dimensions 176 13 128 allocate al,bl (row) 0.1 MB dimensions 176 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 176 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)) : 0.010 181.726 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 726.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 176 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8753490 -0.7385213 -0.6765961 -0.6540258 -0.1648612 0.4298100 0.5177149 0.5708830 0.7008327 0.7117228 0.7182280 0.7391754 0.7487280 0.7513442 0.7649028 1.0431798 1.1186368 1.1403456 1.2287167 1.4265862 1.4896776 1.7980033 1.9623993 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 0.66667 -0.66667 27 MATRIX SIZE 179 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.8764019 -0.7195914 -0.6688672 -0.6510688 -0.1883123 0.4524150 0.5248278 0.5705656 0.6956104 0.7174871 0.7245271 0.7409705 0.7621455 0.7646806 0.7829640 1.0184446 1.0630225 1.0841274 1.1752349 1.3275709 1.4111262 1.8778737 1.9489974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 174 allocate HS 0.2 MB allocate Z 1.3 MB allocate spanel 0.2 MB dimensions 174 128 allocate hpanel 0.2 MB dimensions 174 128 allocate spanelus 0.2 MB dimensions 174 128 allocate slen 0.2 MB dimensions 174 128 allocate x2 0.2 MB dimensions 174 128 allocate legendre 2.2 MB dimensions 174 13 128 allocate al,bl (row) 0.1 MB dimensions 174 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 174 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 702.403 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 174 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.8760453 -0.7114792 -0.6671766 -0.6671766 -0.2101081 0.4765428 0.5741852 0.5741852 0.6942535 0.7259384 0.7259384 0.7266065 0.7446553 0.8240425 0.8240425 0.8427993 1.0578482 1.2080484 1.2080484 1.2238106 1.4576659 1.9121880 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 388.800 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 180 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8751862 -0.7249605 -0.6720299 -0.6710825 -0.2058015 0.4905961 0.5711257 0.5745339 0.6976069 0.7182867 0.7229146 0.7276640 0.7342495 0.7890415 0.8128291 0.8597390 1.1138574 1.2604481 1.2636133 1.2721605 1.4939566 1.8847727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 178 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 178 128 allocate hpanel 0.2 MB dimensions 178 128 allocate spanelus 0.2 MB dimensions 178 128 allocate slen 0.2 MB dimensions 178 128 allocate x2 0.2 MB dimensions 178 128 allocate legendre 2.3 MB dimensions 178 13 128 allocate al,bl (row) 0.1 MB dimensions 178 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 178 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)) : 0.010 187.992 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 751.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 178 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8743442 -0.7380360 -0.6793970 -0.6727247 -0.1968985 0.5005809 0.5635515 0.5683232 0.7030970 0.7130705 0.7195001 0.7276919 0.7290555 0.7606464 0.7912353 0.8954787 1.1884265 1.2950356 1.3073658 1.3553218 1.5349754 1.7180278 1.9605019 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= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 179 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8737488 -0.7460278 -0.6889749 -0.6717080 -0.1846861 0.4889455 0.5564035 0.5699910 0.7071028 0.7101307 0.7159443 0.7259811 0.7299801 0.7475259 0.7704328 0.9476444 1.2062426 1.3190372 1.3435297 1.4484408 1.5706448 1.6197462 1.9174257 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 -0.33333 32 MATRIX SIZE 180 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8735606 -0.7479431 -0.6971727 -0.6682974 -0.1718018 0.4648890 0.5416447 0.5828136 0.7072301 0.7099007 0.7143360 0.7284496 0.7307941 0.7446281 0.7559972 1.0168907 1.1619576 1.2878856 1.3626864 1.5228530 1.5370499 1.6888455 1.9476343 1.9503746 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)) : 0.020 395.316 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 181 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8738310 -0.7459104 -0.6990150 -0.6633279 -0.1619584 0.4429253 0.5279291 0.5888588 0.7067475 0.7119782 0.7120481 0.7325769 0.7330304 0.7483438 0.7483948 1.0912415 1.1106514 1.2296833 1.2998009 1.5550688 1.5958825 1.6792798 1.9159815 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= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 181 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.8744867 -0.7428815 -0.6912142 -0.6581013 -0.1589811 0.4299645 0.5190107 0.5844441 0.7066106 0.7084737 0.7148375 0.7357568 0.7398879 0.7465771 0.7568489 1.0704613 1.1398802 1.1680357 1.2494316 1.5405201 1.5479141 1.6909449 1.9614072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 178 allocate HS 0.2 MB allocate Z 1.4 MB allocate spanel 0.2 MB dimensions 178 128 allocate hpanel 0.2 MB dimensions 178 128 allocate spanelus 0.2 MB dimensions 178 128 allocate slen 0.2 MB dimensions 178 128 allocate x2 0.2 MB dimensions 178 128 allocate legendre 2.3 MB dimensions 178 13 128 allocate al,bl (row) 0.1 MB dimensions 178 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.0 MB dimensions 15 178 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 22 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 751.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 178 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.8745443 -0.7289842 -0.6761272 -0.6761272 -0.2198922 0.5273382 0.5821242 0.5821242 0.6997845 0.7183015 0.7234911 0.7234911 0.7271839 0.7960490 0.8241110 0.8241110 1.1287508 1.2679931 1.3202875 1.3202875 1.4975157 1.8139175 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)) : 0.010 19.256 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 183 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.8738921 -0.7351641 -0.6824274 -0.6787807 -0.2242688 0.5561179 0.5821698 0.5832711 0.7048551 0.7141461 0.7211295 0.7236219 0.7247045 0.7677153 0.8151603 0.8421401 1.1819083 1.3086083 1.3452718 1.3635226 1.5151993 1.6864114 1.9845410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 18 ===> TOTAL CPU TIME: 0.2 (INIT = 0.1 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.2 (INIT = 0.2 + K-POINTS = 0.1) Maximum WALL clock time: 1.54788994789124 Maximum CPU time: 1.07000000000000