1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
|
<atp -- Atoms Template File>
<com> This file is part of the Atoms distribution.
<com> Atoms is copyright (c) Bruce Ravel 1998-2006.
<com> This is the atoms template file for a GNXAS CRYMOL input file of the CRY style
<com> Homepage: http://cars9.uchicago.edu/~ravel/software/
<com>
<meta :file "GNXAS CRYMOL file" :precision 9.5 :output "cluster">
<meta :occupancy 0 :incbegin 1 :list "unit" :gnxas 1 :sphere 1.1>
CRY
<com> The identifier is the first word of the first title line --
<com> lame, but I am not sure what else to do
<gnid>
<gnclass>
<gncell>
<nclus>
<list :style unit>
<inc> '<elem>' <x> <y> <z> 1 0.0 1.09
NNY
1
'*' '*' <rss>
<rmax> # maximum distance around each absorber
<central>_<gnid>
<nabs>,<abslist> # unique absorbers
0.05 # tolerance for phase shift calculation
<iedge> # <edge> edge
1 # norman criterion for MT radii
<redge>,0.0 # edge energy, Fermi energy (Rydbergs)
3,-0.15,57,0.05 # exponential energy step, initial energy
5,-1 # HL potentials, calculate gamma_ch
'S',1,40.,20.,'S',' ','S' # graphics options
|