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1.1.3
by Carlo Segre
Import upstream version 070~svn512 |
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<atp -- Atoms Template File>
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<com> This file is part of the Atoms distribution.
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<com> Atoms is copyright (c) Bruce Ravel 1998-2006.
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<com> This is the atoms template file for a GNXAS CRYMOL input file of the CRY style
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<com> Homepage: http://cars9.uchicago.edu/~ravel/software/
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<com>
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<meta :file "GNXAS CRYMOL file" :precision 9.5 :output "cluster">
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<meta :occupancy 0 :incbegin 1 :list "unit" :gnxas 1 :sphere 1.1>
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CRY
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<com> The identifier is the first word of the first title line --
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<com> lame, but I am not sure what else to do
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<gnid>
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<gnclass>
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<gncell>
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<nclus>
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<list :style unit>
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<inc> '<elem>' <x> <y> <z> 1 0.0 1.09
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NNY
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1
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'*' '*' <rss>
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<rmax> # maximum distance around each absorber
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<central>_<gnid>
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<nabs>,<abslist> # unique absorbers
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0.05 # tolerance for phase shift calculation
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<iedge> # <edge> edge
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1 # norman criterion for MT radii
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<redge>,0.0 # edge energy, Fermi energy (Rydbergs)
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3,-0.15,57,0.05 # exponential energy step, initial energy
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5,-1 # HL potentials, calculate gamma_ch
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'S',1,40.,20.,'S',' ','S' # graphics options
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