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