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## -*- config -*-
###########################################################################
## This configuration file is for Demeter version 0.9.21.
##
## Demeter is copyright (c) 2007-2016 Bruce Ravel
## http://bruceravel.github.io/home
##
## Ifeffit is copyright (c) 1992-2016 Matt Newville
## https://github.com/newville/ifeffit
##
## The latest version of Demeter can always be found at
## http://bruceravel.github.io/demeter/
##
## -------------------------------------------------------------------
## All rights reserved. This program is free software; you can
## redistribute it and/or modify it provided that the above notice
## of copyright, these terms of use, and the disclaimer of
## warranty below appear in the source code and documentation, and
## that none of the names of Argonne National Laboratory, The
## University of Chicago, University of Washington, or the authors
## appear in advertising or endorsement of works derived from this
## software without specific prior written permission from all
## parties.
##
## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES
## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT
## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY,
## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
## OTHER DEALINGS IN THIS SOFTWARE.
## -------------------------------------------------------------------
###########################################################################
## This file contains the atoms configuration group for Demeter
######################################################################
section=atoms
section_description
The parameters control how Atoms works, that is, how crystal data is
converted into lists of atomic coordinates.
variable=overfull_margin
type=real
default=0.1
description
The size of the margin around the edges of a unit cell which is
included into the "overfull" unit cell.
variable=feff_version
type=list
options=6 8
default=6
description
The default version of Feff for which to generate a feff.inp file.
variable=atoms_in_feff
type=boolean
onvalue=1
offvalue=0
default=true
description
When true, this tells Demeter to put a copy of the crystal data in
the header of the feff.inp file that gets genereated.
variable=ipot_style
type=list
options=sites tags elements
default=elements
description
This determines the manner in which the unique potentials indeces.
The elements option gives each element species its own index. The
sites option gives each crystallographic site its own index. The
tags option gives each unique site tag its own index. Remember that
Feff only allows 7 unique potantials (other than the absorber) when
you choose an ipots style.
variable=precision
type=string
default=9.5f
description
This sets the default field width and precision for real numbers
written out via the Atoms templating system. It's value is a
conversion of the sort used by perl's sprintf function, which is the
same as C's sprintf function. The default is a field 9 digits wide
with 5 digits of precision after the decimal point.
variable=smallsphere
type=real
default=2.2
description
In Feff8, you can set the radius of the sphere used to compute
self-consistent potentials separately from the radius of the
cluster used in the full multiple scattering calculation of the
XANES. In Atoms, the radius of the sphere for the potentials
defaults to the near neighbor distance multiplied by this number.
variable=gcd
type=boolean
onvalue=1
default=true
description
When true, this tells Atoms to reduce the stoichiometry in the
potentials list by the greatest common divisor of the
stoichiometry as determined from the fully decorated unit cell.
When false, the stoichiometry counts in the potentials list will
be the numbers or each ipot in the unit cell.
variable=rmax
type=real
default=8.0
units=Angstroms
description
This is the default value for Rmax in an atoms calculation. Rmax is
the radial extent of the cluster used to compute the potentials. See
also rpath.
variable=rpath
type=real
default=5.0
units=Angstroms
description
This is the default value for Rpath in an atoms calculation. path
is the length of the longest path found by the pathfinder. See also
rmax.
variable=rscf
type=real
default=5.0
units=Angstroms
description
This is the default value for the Rscf value written to an output
Feff8 or Feff9 file. It will be the distance argument of the SCF
keyword.
variable=abs_edge_check
type=boolean
onvalue=1
offvalue=0
default=true
description
When false, Atoms will not flag a warning when the choice of absorber
and edge do not make sense for an EXAFS measurement. In practice,
this means that K edges are expected to be for Z numbers below 60
and L edges are expected for Z numbers 60 and above.
variable=do_confirm
type=boolean
onvalue=1
offvalue=0
default=true
description
When false, this tells an Atoms/Feff GUI not to post confirmation
dialogs associated with cleaing out the contents of the Atoms or
Feff interfaces.
variable=suppress_nleg_warning
type=boolean
onvalue=1
default=false
description
When true, this tells an Atoms/Feff GUI not to post a warning about
setting nleg to 6.
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