[Ifeffit] feff.inp trouble geometry

[penelope arancegui]

Hi everyone,
 
I'm having some trouble with a feff.inp file. I changed the geometry of a 13-atom Pd molecule but I don't know why FEFF8 doesn't read the archive. Using the cristollagraphy database for this molecule, ATOMS generated the following file:
 * This feff8 input file was generated by Artemis 0.8.007 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001
 TITLE ...
 *  Pd K edge energy = 24350.0 eV EDGE      K S02       1.0
 *         pot    xsph  fms   paths genfmt ff2chi CONTROL   1      1     1     1     1      1 PRINT     1      0     0     0     0      0
                          *** ixc=0 means to use Hedin-Lundqvist *         ixc  [ Vr  Vi ] EXCHANGE  0
                          *** Radius of small cluster for                          *** self-consistency calculation                          *** A sphere including 2 shells is                          *** a good choice                          *** l_scf = 0 for a solid, 1 for a molecule *         r_scf  [ l_scf   n_scf   ca ] SCF       4.0
                          *** Upper limit of XANES calculation.                          *** This *must* be uncommented to                          *** make Feff calculate full multiple                          *** scattering rather than a path expansion *         kmax   [ delta_k  delta_e ] XANES     4.0
                          *** Radius of cluster for Full Multiple                          *** Scattering calculation                          *** l_fms = 0 for a solid, 1 for a molecule *         r_fms     l_fms FMS        6.20855  0
                          *** Energy grid over which to calculate                          *** DOS functions *         emin  emax   eimag LDOS      -30   20     0.1
                          *** for EXAFS:  RMAX   3.0 and uncomment                          *** the EXAFS card RPATH     0.1 *EXAFS     20
 POTENTIALS *    ipot   Z  element            l_scmt  l_fms   stoichiometry        0   46   Pd                 3       3       0.001        1   46   Pd                 3       3       4
 ATOMS                          * this list contains 13 atoms *   x          y          z      ipot  tag           distance    0.00000    0.00000    0.00000  1    Pd            0.00000     0    1.99550    1.99550    0.00000  0    Pd            2.82206     1   -1.99550    1.99550    0.00000  1    Pd            2.82206     2    1.99550   -1.99550    0.00000  1    Pd            2.82206     3   -1.99550   -1.99550    0.00000  1    Pd            2.82206     4    1.99550    0.00000    1.99550  1    Pd            2.82206     5   -1.99550    0.00000    1.99550  1    Pd            2.82206     6    0.00000    1.99550    1.99550  1    Pd            2.82206     7    0.00000   -1.99550    1.99550  1    Pd            2.82206     8    1.99550    0.00000   -1.99550  1    Pd            2.82206     9   -1.99550    0.00000   -1.99550  1    Pd            2.82206    10    0.00000    1.99550   -1.99550  1    Pd            2.82206    11    0.00000   -1.99550   -1.99550  1    Pd            2.82206    12 END
 
 
With the coordinates I want to use, the file would be:
 




















*
This
feff8
input
file
was
generated
by
Artemis
0.8.007



*
Atoms
written
by
and
copyright
(c)
Bruce
Ravel,
1998-2001
















TITLE
...
























*
Pd
K
edge
energy
=
24350
eV





EDGE
K











S02
1
























*
pot
xsph
fms
paths
genfmt
ff2chi






CONTROL
1
1
1
1
1
1






PRINT
1
0
0
0
0
0



















***
ixc=0
means
to
use
Hedin-Lundqvist






*
ixc
[
Vr
Vi
]







EXCHANGE
0
























***
Radius
of
small
cluster
for







***
self-consistency
calculation










***
A
sphere
including
2
shells
is






***
a
good
choice









***
l_scf
=
0
for
a
solid,
1
for
a
molecule


*
r_scf
[
l_scf
n_scf
ca
]






SCF
4
























***
Upper
limit
of
XANES
calculation.







***
This
*must*
be
uncommented
to







***
make
Feff
calculate
full
multiple







***
scattering
rather
than
a
path
expansion






*
kmax
[
delta_k
delta_e
]







XANES
4
























***
Radius
of
cluster
for
Full
Multiple






***
Scattering
calculation










***
l_fms
=
0
for
a
solid,
1
for
a
molecule


*
r_fms
l_fms










FMS
6.20855
0























***
Energy
grid
over
which
to
calculate






***
DOS
functions










*
emin
emax
eimag









LDOS
-30
20
0.1






















***
for
EXAFS:
RMAX
3
and
uncomment






***
the
EXAFS
card









RPATH
0.1











*EXAFS
20
























POTENTIALS












*
ipot
Z
element
l_scmt
l_fms
stoichiometry





0
46
Pd










1
46
Pd























ATOMS
*
this
list
contains
13
atoms






*
x
y
z
ipot
tag
distance






0
0
0
0
Pd
0
0






0
0
2.822
1
Pd
2.82206
1






2.52407
0
1.26204
1
Pd
2.82206
2






0.779982
2.40054
1.26204
1
Pd
2.82206
3






-2.04202
1.48361
1.26204
1
Pd
2.82206
4






-2.04202
-1.48361
1.26204
1
Pd
2.82206
5






0.779982
-2.40054
1.26204
1
Pd
2.82206
6






2.04202
-1.48361
-1.26204
1
Pd
2.82206
7






2.04202
1.48361
-1.26204
1
Pd
2.82206
8






-0.779982
2.40054
-1.26204
1
Pd
2.82206
9






-2.52407
0
-1.26204
1
Pd
2.82206
10






-0.779982
-2.40054
-1.26204
1
Pd
2.82206
11






0
0
-2.822
1
Pd
2.82206
12






END










 
 
 
Do I need to modify something else besides the coordinates?
Thank you for your help.
 
Penelope
_________________________________________________________________
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