"fixing" hand-made struct files [Re: [Wien] Modify the supercell-structure file!]

[Steven Homolya]

Maybe this will help (??):

It's easy to fix up hand made struct files using wien2k utilities nn, 
sgroup and symmetry:

1) run nn; if any changes, copy case.struct_nn to case.struct
2) run sgroup, copy case.struct_sgroup to case.struct
3) run symmetry, copy case.struct_st to case.struct

I've attached a simple bash script I use to do this on a regular basis.

You just run it in your case directory to have your struct file "fixed" 
(with hand-made struct file copied to case.struct).

Then proceed with init_lapw as per usual.

Good luck,

Steve

PS. Of course, you must have the atoms in the correct positions in the 
hand-made struct file. But you don't need to worry about symmetry and 
equivalences. sgroup and symmetry are very clever programs and make it 
sooo much easier to produce struct files.

Another tip (though I think I'm just repeating what Stefaan said): Inspect
your hand made struct file graphically in xcrysden. Also: Run xcryusden
from the command line and watch for any warnings at the terminal (like for
e.g. multiple atoms at the same site).

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637
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#!/usr/local/bin/bash

CASENAME=$(basename $(pwd))

NNFIX=$(echo 2 | x nn  2>&1 | grep 'STRUCT_NN' | tail -1)

if [ -n "$NNFIX" ]; then
	mv ${CASENAME}.struct_nn ${CASENAME}.struct
fi

x sgroup
mv ${CASENAME}.struct_sgroup ${CASENAME}.struct

x symmetry
mv ${CASENAME}.struct_st ${CASENAME}.struct