[Ifeffit] feff.inp trouble geometry
Matthew Marcus
mamarcus at lbl.gov
Mon Oct 13 17:40:23 CDT 2008
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 at 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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