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error message from sortat
Howdy folks,
I got a message today from a feff user that I didn't know the answer
to. Here it is, along with the relevant atoms.inp and feff.inp:
I am using atoms2.5 to generate the Feff.inp of NaCl. Feff800 stops
on an error in sortat:
"the first atom in xrat is not the central atom"
where am I wrong?
I have a vague memory of this, but don't quite remember the details.
Is it a version problem? Should this user upgrade to a more recent
release of feff?
The atoms.inp:
title NaCl
space = F M 3 M !NaCl structure
rmax 10. a=5.64
core=Na
index=t geom=t
atom
Na 0.0 0.0 0.0 Na
Cl 0.5 0.5 0.5 Cl
The feff.inp:
* This feff.inp file generated by ATOMS, version 2.50
* ATOMS written by and copyright (c) Bruce Ravel, 1992-1999
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu = 8251.2 cm^-1, delta mu = 4911.0 cm^-1
* specific gravity = 2.164, cluster contains 179 atoms.
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* mcmaster corrections: 0.00362 ang^2 and 0.300E-04 ang^4
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
TITLE NaCl
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
* r_scf [ l_scf n_scf ca ]
SCF 6.20400 0 15 0.1
NOGEOM geom.dat file generated with one bounce flags.
* ixc [ Vr Vi ]
EXCHANGE 0 0 0
*EXAFS
*RPATH 12.40800
* kmax [ delta_k delta_e ]
XANES 4.0 0.05 0.3
* r_fms [ l_fms ]
FMS 6.20400
*
*RPATH 0.10000
* emin emax resolution
*LDOS -20 20 0.1
POTENTIALS
* ipot z [ label l_scmt l_fms stoichiometry ]
0 11 Na -1 -1 0
1 17 Cl -1 -1 1
2 11 Na -1 -1 1
ATOMS
0.00000 0.00000 0.00000 0 Na_00 0.00000
-2.82000 0.00000 0.00000 1 Cl_01 2.82000
0.00000 0.00000 2.82000 1 Cl_01 2.82000
0.00000 2.82000 0.00000 1 Cl_01 2.82000
0.00000 -2.82000 0.00000 1 Cl_01 2.82000
0.00000 0.00000 -2.82000 1 Cl_01 2.82000
2.82000 0.00000 0.00000 1 Cl_01 2.82000
-2.82000 0.00000 -2.82000 2 Na_01 3.98808
2.82000 0.00000 -2.82000 2 Na_01 3.98808
2.82000 -2.82000 0.00000 2 Na_01 3.98808
0.00000 -2.82000 -2.82000 2 Na_01 3.98808
0.00000 -2.82000 2.82000 2 Na_01 3.98808
-2.82000 2.82000 0.00000 2 Na_01 3.98808
2.82000 2.82000 0.00000 2 Na_01 3.98808
-2.82000 0.00000 2.82000 2 Na_01 3.98808
2.82000 0.00000 2.82000 2 Na_01 3.98808
0.00000 2.82000 2.82000 2 Na_01 3.98808
0.00000 2.82000 -2.82000 2 Na_01 3.98808
-2.82000 -2.82000 0.00000 2 Na_01 3.98808
-2.82000 -2.82000 -2.82000 1 Cl_02 4.88438
-2.82000 -2.82000 2.82000 1 Cl_02 4.88438
2.82000 2.82000 2.82000 1 Cl_02 4.88438
-2.82000 2.82000 2.82000 1 Cl_02 4.88438
2.82000 -2.82000 2.82000 1 Cl_02 4.88438
2.82000 -2.82000 -2.82000 1 Cl_02 4.88438
2.82000 2.82000 -2.82000 1 Cl_02 4.88438
-2.82000 2.82000 -2.82000 1 Cl_02 4.88438
0.00000 -5.64000 0.00000 2 Na_02 5.64000
0.00000 0.00000 -5.64000 2 Na_02 5.64000
5.64000 0.00000 0.00000 2 Na_02 5.64000
0.00000 0.00000 5.64000 2 Na_02 5.64000
0.00000 5.64000 0.00000 2 Na_02 5.64000
-5.64000 0.00000 0.00000 2 Na_02 5.64000
0.00000 -2.82000 -5.64000 1 Cl_03 6.30571
5.64000 0.00000 -2.82000 1 Cl_03 6.30571
-2.82000 0.00000 5.64000 1 Cl_03 6.30571
-2.82000 -5.64000 0.00000 1 Cl_03 6.30571
-2.82000 0.00000 -5.64000 1 Cl_03 6.30571
0.00000 -2.82000 5.64000 1 Cl_03 6.30571
5.64000 -2.82000 0.00000 1 Cl_03 6.30571
-2.82000 5.64000 0.00000 1 Cl_03 6.30571
-5.64000 0.00000 2.82000 1 Cl_03 6.30571
-5.64000 -2.82000 0.00000 1 Cl_03 6.30571
2.82000 -5.64000 0.00000 1 Cl_03 6.30571
0.00000 -5.64000 2.82000 1 Cl_03 6.30571
2.82000 0.00000 -5.64000 1 Cl_03 6.30571
0.00000 2.82000 -5.64000 1 Cl_03 6.30571
-5.64000 2.82000 0.00000 1 Cl_03 6.30571
2.82000 5.64000 0.00000 1 Cl_03 6.30571
5.64000 2.82000 0.00000 1 Cl_03 6.30571
0.00000 -5.64000 -2.82000 1 Cl_03 6.30571
2.82000 0.00000 5.64000 1 Cl_03 6.30571
-5.64000 0.00000 -2.82000 1 Cl_03 6.30571
0.00000 5.64000 -2.82000 1 Cl_03 6.30571
5.64000 0.00000 2.82000 1 Cl_03 6.30571
0.00000 5.64000 2.82000 1 Cl_03 6.30571
0.00000 2.82000 5.64000 1 Cl_03 6.30571
-2.82000 5.64000 -2.82000 2 Na_03 6.90756
5.64000 -2.82000 2.82000 2 Na_03 6.90756
-2.82000 -2.82000 5.64000 2 Na_03 6.90756
-2.82000 2.82000 5.64000 2 Na_03 6.90756
2.82000 2.82000 -5.64000 2 Na_03 6.90756
-2.82000 -5.64000 2.82000 2 Na_03 6.90756
-5.64000 -2.82000 2.82000 2 Na_03 6.90756
2.82000 -2.82000 5.64000 2 Na_03 6.90756
-5.64000 2.82000 2.82000 2 Na_03 6.90756
2.82000 -5.64000 2.82000 2 Na_03 6.90756
5.64000 2.82000 -2.82000 2 Na_03 6.90756
2.82000 -5.64000 -2.82000 2 Na_03 6.90756
2.82000 -2.82000 -5.64000 2 Na_03 6.90756
-5.64000 2.82000 -2.82000 2 Na_03 6.90756
-2.82000 2.82000 -5.64000 2 Na_03 6.90756
5.64000 2.82000 2.82000 2 Na_03 6.90756
5.64000 -2.82000 -2.82000 2 Na_03 6.90756
-2.82000 -5.64000 -2.82000 2 Na_03 6.90756
2.82000 2.82000 5.64000 2 Na_03 6.90756
2.82000 5.64000 2.82000 2 Na_03 6.90756
-2.82000 5.64000 2.82000 2 Na_03 6.90756
2.82000 5.64000 -2.82000 2 Na_03 6.90756
-5.64000 -2.82000 -2.82000 2 Na_03 6.90756
-2.82000 -2.82000 -5.64000 2 Na_03 6.90756
-5.64000 0.00000 5.64000 2 Na_04 7.97616
5.64000 0.00000 5.64000 2 Na_04 7.97616
0.00000 -5.64000 5.64000 2 Na_04 7.97616
-5.64000 -5.64000 0.00000 2 Na_04 7.97616
0.00000 -5.64000 -5.64000 2 Na_04 7.97616
5.64000 0.00000 -5.64000 2 Na_04 7.97616
5.64000 5.64000 0.00000 2 Na_04 7.97616
0.00000 5.64000 5.64000 2 Na_04 7.97616
-5.64000 0.00000 -5.64000 2 Na_04 7.97616
0.00000 5.64000 -5.64000 2 Na_04 7.97616
-5.64000 5.64000 0.00000 2 Na_04 7.97616
5.64000 -5.64000 0.00000 2 Na_04 7.97616
0.00000 0.00000 -8.46000 1 Cl_04 8.46000
0.00000 8.46000 0.00000 1 Cl_04 8.46000
-8.46000 0.00000 0.00000 1 Cl_04 8.46000
8.46000 0.00000 0.00000 1 Cl_04 8.46000
0.00000 0.00000 8.46000 1 Cl_04 8.46000
0.00000 -8.46000 0.00000 1 Cl_04 8.46000
-5.64000 -2.82000 -5.64000 1 Cl_04 8.46000
5.64000 2.82000 5.64000 1 Cl_04 8.46000
5.64000 -5.64000 2.82000 1 Cl_04 8.46000
5.64000 5.64000 2.82000 1 Cl_04 8.46000
2.82000 5.64000 5.64000 1 Cl_04 8.46000
2.82000 -5.64000 -5.64000 1 Cl_04 8.46000
-5.64000 -2.82000 5.64000 1 Cl_04 8.46000
-2.82000 -5.64000 5.64000 1 Cl_04 8.46000
5.64000 5.64000 -2.82000 1 Cl_04 8.46000
-5.64000 -5.64000 2.82000 1 Cl_04 8.46000
-5.64000 -5.64000 -2.82000 1 Cl_04 8.46000
5.64000 -2.82000 5.64000 1 Cl_04 8.46000
-5.64000 2.82000 -5.64000 1 Cl_04 8.46000
5.64000 -2.82000 -5.64000 1 Cl_04 8.46000
5.64000 -5.64000 -2.82000 1 Cl_04 8.46000
-2.82000 -5.64000 -5.64000 1 Cl_04 8.46000
5.64000 2.82000 -5.64000 1 Cl_04 8.46000
2.82000 -5.64000 5.64000 1 Cl_04 8.46000
-2.82000 5.64000 5.64000 1 Cl_04 8.46000
-5.64000 5.64000 2.82000 1 Cl_04 8.46000
-5.64000 2.82000 5.64000 1 Cl_04 8.46000
2.82000 5.64000 -5.64000 1 Cl_04 8.46000
-5.64000 5.64000 -2.82000 1 Cl_04 8.46000
-2.82000 5.64000 -5.64000 1 Cl_04 8.46000
0.00000 2.82000 8.46000 2 Na_05 8.91762
-8.46000 0.00000 2.82000 2 Na_05 8.91762
-2.82000 0.00000 8.46000 2 Na_05 8.91762
2.82000 0.00000 -8.46000 2 Na_05 8.91762
0.00000 2.82000 -8.46000 2 Na_05 8.91762
0.00000 -2.82000 8.46000 2 Na_05 8.91762
-8.46000 2.82000 0.00000 2 Na_05 8.91762
-2.82000 -8.46000 0.00000 2 Na_05 8.91762
8.46000 0.00000 2.82000 2 Na_05 8.91762
8.46000 2.82000 0.00000 2 Na_05 8.91762
8.46000 0.00000 -2.82000 2 Na_05 8.91762
0.00000 -2.82000 -8.46000 2 Na_05 8.91762
-8.46000 -2.82000 0.00000 2 Na_05 8.91762
8.46000 -2.82000 0.00000 2 Na_05 8.91762
0.00000 -8.46000 2.82000 2 Na_05 8.91762
2.82000 -8.46000 0.00000 2 Na_05 8.91762
0.00000 -8.46000 -2.82000 2 Na_05 8.91762
-2.82000 0.00000 -8.46000 2 Na_05 8.91762
0.00000 8.46000 2.82000 2 Na_05 8.91762
2.82000 8.46000 0.00000 2 Na_05 8.91762
-8.46000 0.00000 -2.82000 2 Na_05 8.91762
0.00000 8.46000 -2.82000 2 Na_05 8.91762
-2.82000 8.46000 0.00000 2 Na_05 8.91762
2.82000 0.00000 8.46000 2 Na_05 8.91762
-2.82000 8.46000 -2.82000 1 Cl_05 9.35288
-2.82000 2.82000 8.46000 1 Cl_05 9.35288
-8.46000 -2.82000 2.82000 1 Cl_05 9.35288
2.82000 2.82000 -8.46000 1 Cl_05 9.35288
-2.82000 -2.82000 -8.46000 1 Cl_05 9.35288
2.82000 -2.82000 8.46000 1 Cl_05 9.35288
-2.82000 -8.46000 2.82000 1 Cl_05 9.35288
8.46000 2.82000 2.82000 1 Cl_05 9.35288
-2.82000 -8.46000 -2.82000 1 Cl_05 9.35288
8.46000 2.82000 -2.82000 1 Cl_05 9.35288
-8.46000 2.82000 -2.82000 1 Cl_05 9.35288
2.82000 -2.82000 -8.46000 1 Cl_05 9.35288
8.46000 -2.82000 2.82000 1 Cl_05 9.35288
2.82000 -8.46000 2.82000 1 Cl_05 9.35288
8.46000 -2.82000 -2.82000 1 Cl_05 9.35288
2.82000 -8.46000 -2.82000 1 Cl_05 9.35288
-2.82000 2.82000 -8.46000 1 Cl_05 9.35288
-8.46000 -2.82000 -2.82000 1 Cl_05 9.35288
2.82000 8.46000 2.82000 1 Cl_05 9.35288
-8.46000 2.82000 2.82000 1 Cl_05 9.35288
-2.82000 8.46000 2.82000 1 Cl_05 9.35288
2.82000 8.46000 -2.82000 1 Cl_05 9.35288
-2.82000 -2.82000 8.46000 1 Cl_05 9.35288
2.82000 2.82000 8.46000 1 Cl_05 9.35288
-5.64000 5.64000 -5.64000 2 Na_06 9.76877
-5.64000 -5.64000 -5.64000 2 Na_06 9.76877
5.64000 5.64000 5.64000 2 Na_06 9.76877
5.64000 5.64000 -5.64000 2 Na_06 9.76877
5.64000 -5.64000 5.64000 2 Na_06 9.76877
5.64000 -5.64000 -5.64000 2 Na_06 9.76877
-5.64000 5.64000 5.64000 2 Na_06 9.76877
-5.64000 -5.64000 5.64000 2 Na_06 9.76877
END
--
Bruce Ravel ----------------------------------- ravel@phys.washington.edu
U.S. Naval Research Laboratory, Code 6134 phone: (1) 202 767 5947
Washington DC 20375, USA fax: (1) 202 767 1697
NRL Synchrotron Radiation Consortium (NRL-SRC)
Beamlines X11a, X11b, X23b, X24c, U4b
National Synchrotron Light Source
Brookhaven National Laboratory, Upton, NY 11973
My homepage: http://feff.phys.washington.edu/~ravel
EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/