INFO:msspec:Getting the TMatrix... _________________________________________________________________ PHAGEN _________________________________________________________________ parameters for this xpd calculation: ----------------------------------------------------------------- edge= k potype= hedin norman= stdcrm absorber= 1 coor= angs emin= 13.52 Ry emax= 13.52 Ry delta= 0.300 Ry gamma= 0.03 Ry eftri= 0.000 Ry ionization state : neutral final state potential generated internally Computes the T-matrix and radial matrix elements coordinates in angstroms Radii ----------------------------------------------------------------- Cu 29 0.0000 0.0000 -3.6000 0.0000 0.0000 Cu 29 -1.8000 -1.8000 0.0000 0.0000 0.0000 Cu 29 -1.8000 0.0000 -1.8000 0.0000 0.0000 Cu 29 -3.6000 0.0000 0.0000 0.0000 0.0000 Cu 29 -1.8000 1.8000 0.0000 0.0000 0.0000 Cu 29 0.0000 -1.8000 -1.8000 0.0000 0.0000 Cu 29 0.0000 -3.6000 0.0000 0.0000 0.0000 Cu 29 1.8000 -1.8000 0.0000 0.0000 0.0000 Cu 29 0.0000 1.8000 -1.8000 0.0000 0.0000 Cu 29 1.8000 0.0000 -1.8000 0.0000 0.0000 Cu 29 0.0000 0.0000 0.0000 0.0000 0.0000 Cu 29 1.8000 1.8000 0.0000 0.0000 0.0000 Cu 29 0.0000 3.6000 0.0000 0.0000 0.0000 Cu 29 3.6000 0.0000 0.0000 0.0000 0.0000 ----------------------------------------------------------------- ** enter calphas ** --- total energy for atom in ground state total energy for atom with a hole in k edge calculated ionization energy for edge k = 8994.86914 eV --- calculated ionization potential (ryd) = 661.387451 --- symmetrizing coordinates... symmetrized atomic coordinates of cluster position atom no. x y z eq 1 osph 0 0.0000 0.0000 0.0000 0 2 Cu 29 0.0000 0.0000 -5.3452 0 3 Cu 29 -3.4015 -3.4015 1.4578 0 4 Cu 29 -3.4015 0.0000 -1.9437 0 5 Cu 29 -6.8030 0.0000 1.4578 0 6 Cu 29 0.0000 0.0000 1.4578 0 7 Cu 29 -3.4015 3.4015 1.4578 3 8 Cu 29 3.4015 -3.4015 1.4578 3 9 Cu 29 3.4015 3.4015 1.4578 3 10 Cu 29 0.0000 -3.4015 -1.9437 4 11 Cu 29 0.0000 3.4015 -1.9437 4 12 Cu 29 3.4015 0.0000 -1.9437 4 13 Cu 29 0.0000 -6.8030 1.4578 5 14 Cu 29 0.0000 6.8030 1.4578 5 15 Cu 29 6.8030 0.0000 1.4578 5 computing muffin tin potential and phase shifts generating core state wavefunction generating final potential (complex hedin-lundqvist exchange) MT radii for Hydrogen atoms determined by stdcrm unless other options are specified ----------------------------------------------------------------- i rs(i) i=1,natoms 1 9.28 2 2.50 3 2.46 4 2.35 5 2.48 6 2.33 7 2.46 8 2.46 9 2.46 10 2.35 11 2.35 12 2.35 13 2.48 14 2.48 15 2.48 N.B.: Order of atoms as reshuffled by symmetry routines ----------------------------------------------------------------- input value for coulomb interst. potential = -0.699999988 and interstitial rs = 3.00000000 lower bound for coulomb interst. potential = -0.290025890 and for interst. rs = 2.54297900 lmax assignment based on l_max = r_mt * k_e + 2 where e is the running energy optimal lmax chosen according to the running energy e for each atom number of centers= 14 starting potentials and/or charge densities written to file 13 symmetry information generated internally symmetry information written to file 14 core initial state of type: 1s1/2 fermi level = -0.17690 generating t_l (for030) and atomic cross section (for050) gamma = 0.030000 rsint = 3.944844 check in subroutine cont order of neighb. -- symb. -- dist. from absorber 3 Cu 4.81045771 5 Cu 6.80301476 2 Cu 8.33195782 4 Cu 9.62091541 ----------------------------------------------------------------- 1 Cu 0.000000 3 Cu 4.810458 5 Cu 6.803015 2 Cu 8.331958 4 Cu 9.620915 1 Cu 0.000000 3 Cu 4.810458 5 Cu 6.803015 2 Cu 8.331958 4 Cu 9.620915 irho = 2 entering vxc to calculate energy dependent exchange energy dependent vcon = (-0.181322575,0.183172509) at energy 13.5235996 calculating atomic t-matrix elements atm(n) check orthogonality between core and continuum state scalar product between core and continuum state = (0.215178907,-7.336383685E-03) sqrt(xe/pi) = (1.08555424,-3.627028549E-03) check ionization potential: 661.387451 value of the mean free path: ----------------------------------------------------------------- average mean free path due to finite gamma: mfp = 8.81667 angstrom at energy 13.52360 average mean free path in the cluster : mfp = 8.71420 angstrom at energy 13.52360 total mean free path due to Im V and gamma: mfp = 4.38257 angstrom at energy 13.52360 ----------------------------------------------------------------- ** phagen terminated normally ** INFO:msspec:Getting the TMatrix... _________________________________________________________________ PHAGEN _________________________________________________________________ parameters for this xpd calculation: ----------------------------------------------------------------- edge= k potype= hedin norman= stdcrm absorber= 1 coor= angs emin= 13.52 Ry emax= 13.52 Ry delta= 0.300 Ry gamma= 0.03 Ry eftri= 0.000 Ry ionization state : neutral final state potential generated internally Computes the T-matrix and radial matrix elements coordinates in angstroms Radii ----------------------------------------------------------------- Cu 29 0.0000 0.0000 -3.8000 0.0000 0.0000 Cu 29 -1.9000 -1.9000 0.0000 0.0000 0.0000 Cu 29 -1.9000 0.0000 -1.9000 0.0000 0.0000 Cu 29 -3.8000 0.0000 0.0000 0.0000 0.0000 Cu 29 -1.9000 1.9000 0.0000 0.0000 0.0000 Cu 29 0.0000 -1.9000 -1.9000 0.0000 0.0000 Cu 29 0.0000 -3.8000 0.0000 0.0000 0.0000 Cu 29 1.9000 -1.9000 0.0000 0.0000 0.0000 Cu 29 0.0000 1.9000 -1.9000 0.0000 0.0000 Cu 29 1.9000 0.0000 -1.9000 0.0000 0.0000 Cu 29 0.0000 0.0000 0.0000 0.0000 0.0000 Cu 29 1.9000 1.9000 0.0000 0.0000 0.0000 Cu 29 0.0000 3.8000 0.0000 0.0000 0.0000 Cu 29 3.8000 0.0000 0.0000 0.0000 0.0000 ----------------------------------------------------------------- ** enter calphas ** --- total energy for atom in ground state total energy for atom with a hole in k edge calculated ionization energy for edge k = 8994.86914 eV --- calculated ionization potential (ryd) = 661.387451 --- symmetrizing coordinates... symmetrized atomic coordinates of cluster position atom no. x y z eq 1 osph 0 0.0000 0.0000 0.0000 0 2 Cu 29 0.0000 0.0000 -5.6422 0 3 Cu 29 -3.5905 -3.5905 1.5388 0 4 Cu 29 -3.5905 0.0000 -2.0517 0 5 Cu 29 -7.1810 0.0000 1.5388 0 6 Cu 29 0.0000 0.0000 1.5388 0 7 Cu 29 -3.5905 3.5905 1.5388 3 8 Cu 29 3.5905 -3.5905 1.5388 3 9 Cu 29 3.5905 3.5905 1.5388 3 10 Cu 29 0.0000 -3.5905 -2.0517 4 11 Cu 29 0.0000 3.5905 -2.0517 4 12 Cu 29 3.5905 0.0000 -2.0517 4 13 Cu 29 0.0000 -7.1810 1.5388 5 14 Cu 29 0.0000 7.1810 1.5388 5 15 Cu 29 7.1810 0.0000 1.5388 5 computing muffin tin potential and phase shifts generating core state wavefunction generating final potential (complex hedin-lundqvist exchange) MT radii for Hydrogen atoms determined by stdcrm unless other options are specified ----------------------------------------------------------------- i rs(i) i=1,natoms 1 9.80 2 2.64 3 2.60 4 2.44 5 2.61 6 2.46 7 2.60 8 2.60 9 2.60 10 2.44 11 2.44 12 2.44 13 2.61 14 2.61 15 2.61 N.B.: Order of atoms as reshuffled by symmetry routines ----------------------------------------------------------------- input value for coulomb interst. potential = -0.699999988 and interstitial rs = 3.00000000 lower bound for coulomb interst. potential = -0.232031077 and for interst. rs = 2.76609278 lmax assignment based on l_max = r_mt * k_e + 2 where e is the running energy optimal lmax chosen according to the running energy e for each atom number of centers= 14 starting potentials and/or charge densities written to file 13 symmetry information generated internally symmetry information written to file 14 core initial state of type: 1s1/2 fermi level = -0.16924 generating t_l (for030) and atomic cross section (for050) gamma = 0.030000 rsint = 4.292365 check in subroutine cont order of neighb. -- symb. -- dist. from absorber 3 Cu 5.07770586 5 Cu 7.18096018 2 Cu 8.79484367 4 Cu 10.1554117 ----------------------------------------------------------------- 1 Cu 0.000000 3 Cu 5.077706 5 Cu 7.180960 2 Cu 8.794844 4 Cu 10.155412 1 Cu 0.000000 3 Cu 5.077706 5 Cu 7.180960 2 Cu 8.794844 4 Cu 10.155412 irho = 2 entering vxc to calculate energy dependent exchange energy dependent vcon = (-0.151319593,0.168841615) at energy 13.5235996 calculating atomic t-matrix elements atm(n) check orthogonality between core and continuum state scalar product between core and continuum state = (0.217915282,-9.193832986E-03) sqrt(xe/pi) = (1.08495688,-3.348779166E-03) check ionization potential: 661.387451 value of the mean free path: ----------------------------------------------------------------- average mean free path due to finite gamma: mfp = 8.81667 angstrom at energy 13.52360 average mean free path in the cluster : mfp = 9.13179 angstrom at energy 13.52360 total mean free path due to Im V and gamma: mfp = 4.48573 angstrom at energy 13.52360 ----------------------------------------------------------------- ** phagen terminated normally **