In your modified file, there is no space between the IPOT and the element label - "1Pd".  That could be your problem.
    mam
----- Original Message -----
From: penelope arancegui
To: ifeffit@millenia.cars.aps.anl.gov
Sent: Monday, October 13, 2008 2:49 PM
Subject: [Ifeffit] feff.inp trouble geometry

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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