Feff6 output
Calculating potentials and phases...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
muffin tin radii and interstitial parameters
phase shifts for unique potential 0
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
phase shifts for unique potential 1
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
phase shifts for unique potential 2
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
Preparing plane wave scattering amplitudes...
nncrit in prcrit 9
Searching for paths...
WARNING in PATHS Module:
rmax > distance to most distant atom.
Some paths may be missing.
rmax, ratx 15.50000 15.40291
Rmax 15.5000 keep and heap limits 0.0000000 0.0000000
Preparing neighbor table
Feff8 output
Calculating potentials ...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
initial state energy
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
muffin tin radii and interstitial parameters
iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph)
0 1.79879E+00 1.71274E+00 1.13279E+00
1 1.81342E+00 1.72495E+00 1.13595E+00
2 1.83703E+00 1.74437E+00 1.14149E+00
mu_old= -0.508
Done with module 1: potentials.
Calculating LDOS ...
LDOS calculation for specified grid
Calculating energy and space dependent l-DOS.
It takes time ...
potential type 0
potential type 1
potential type 2
Calculating chi and rho... 0
Calculating chi and rho... 1
Calculating chi and rho... 2
Done with LDOS.
Calculating cross-section and phases...
absorption cross section
phase shifts for unique potential 0
phase shifts for unique potential 1
phase shifts for unique potential 2
Done with module 2: cross-section and phases...
Done with module 3: FMS.
Preparing plane wave scattering amplitudes...
Searching for paths...
WARNING: rmax > distance to most distant atom.
Some paths may be missing.
rmax, ratx 1.55000E+01 0.00000E+00
Rmax 15.5000 keep and heap limits 0.0000000 0.0000000
Preparing neighbor table