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:
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* |
This |
feff8 |
input |
file |
was |
generated |
by |
Artemis |
0.8.007 |
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* |
Atoms |
written |
by |
and |
copyright |
(c) |
Bruce |
Ravel, |
1998-2001 |
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TITLE |
... |
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* |
Pd |
K |
edge |
energy |
= |
24350 |
eV |
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EDGE |
K |
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S02 |
1 |
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* |
pot |
xsph |
fms |
paths |
genfmt |
ff2chi |
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CONTROL |
1 |
1 |
1 |
1 |
1 |
1 |
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PRINT |
1 |
0 |
0 |
0 |
0 |
0 |
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*** |
ixc=0 |
means |
to |
use |
Hedin-Lundqvist |
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* |
ixc |
[ |
Vr |
Vi |
] |
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EXCHANGE |
0 |
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*** |
Radius |
of |
small |
cluster |
for |
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*** |
self-consistency |
calculation |
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*** |
A |
sphere |
including |
2 |
shells |
is |
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*** |
a |
good |
choice |
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*** |
l_scf |
= |
0 |
for |
a |
solid, |
1 |
for |
a |
molecule |
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* |
r_scf |
[ |
l_scf |
n_scf |
ca |
] |
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SCF |
4 |
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*** |
Upper |
limit |
of |
XANES |
calculation. |
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*** |
This |
*must* |
be |
uncommented |
to |
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*** |
make |
Feff |
calculate |
full |
multiple |
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*** |
scattering |
rather |
than |
a |
path |
expansion |
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* |
kmax |
[ |
delta_k |
delta_e |
] |
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XANES |
4 |
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*** |
Radius |
of |
cluster |
for |
Full |
Multiple |
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*** |
Scattering |
calculation |
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*** |
l_fms |
= |
0 |
for |
a |
solid, |
1 |
for |
a |
molecule |
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* |
r_fms |
l_fms |
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FMS |
6.20855 |
0 |
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*** |
Energy |
grid |
over |
which |
to |
calculate |
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*** |
DOS |
functions |
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* |
emin |
emax |
eimag |
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LDOS |
-30 |
20 |
0.1 |
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*** |
for |
EXAFS: |
RMAX |
3 |
and |
uncomment |
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*** |
the |
EXAFS |
card |
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RPATH |
0.1 |
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*EXAFS |
20 |
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POTENTIALS |
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* |
ipot |
Z |
element |
l_scmt |
l_fms |
stoichiometry |
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0 |
46 |
Pd |
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1 |
46 |
Pd |
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ATOMS |
* |
this |
list |
contains |
13 |
atoms |
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* |
x |
y |
z |
ipot |
tag |
distance |
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0 |
0 |
0 |
0 |
Pd |
0 |
0 |
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0 |
0 |
2.822 |
1 |
Pd |
2.82206 |
1 |
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2.52407 |
0 |
1.26204 |
1 |
Pd |
2.82206 |
2 |
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0.779982 |
2.40054 |
1.26204 |
1 |
Pd |
2.82206 |
3 |
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-2.04202 |
1.48361 |
1.26204 |
1 |
Pd |
2.82206 |
4 |
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-2.04202 |
-1.48361 |
1.26204 |
1 |
Pd |
2.82206 |
5 |
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0.779982 |
-2.40054 |
1.26204 |
1 |
Pd |
2.82206 |
6 |
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2.04202 |
-1.48361 |
-1.26204 |
1 |
Pd |
2.82206 |
7 |
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2.04202 |
1.48361 |
-1.26204 |
1 |
Pd |
2.82206 |
8 |
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-0.779982 |
2.40054 |
-1.26204 |
1 |
Pd |
2.82206 |
9 |
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-2.52407 |
0 |
-1.26204 |
1 |
Pd |
2.82206 |
10 |
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-0.779982 |
-2.40054 |
-1.26204 |
1 |
Pd |
2.82206 |
11 |
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0 |
0 |
-2.822 |
1 |
Pd |
2.82206 |
12 |
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END |
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Do I need to modify something else besides the coordinates?
Thank you for your help.
Penelope
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