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Hi,
if $SCRATCH is defined, opticpara can't find case.symmat* files which are
stored in remote hosts.
it might be unsuitable for large calculation, but below is a simple solution.
[tasaka at atom01 wien2k_11.1_bld20110615]$ diff x_lapw.orig x_lapw
804c804
< 4, '${scratch}$file.mommat2$updn' ,
Yes, much to large.
Read the FAQ on minimization, you are doing something wrong.
2011/9/1 Yundi Quan :
> Thanks for you reply. My minimization stops with a message saying that the
> force is minimized and the force and energy are inconsistent. So I carried
> out another calculation by using the s
Dear Prof. Blaha and wien2k users,
How to calculate Badder charge for individual atoms in unit cell using
wien2k?
For reproducibility I am calculating Bader's charge for "Ba" in BaNi2P2
unit cell.
Here I am using the following input file for AIM.
BaNi2P2.inaim
=
istinfo/wien
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> Evgeniya Kabliman.
> Insitute of Materials Chemistry Vienna University of Technology
> Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
> Tel: +43 1 58801 15674Fax: +43 1 58801 15698
> evgeniya at theochem.tuwien.ac.at http://www.imc.tuwien.ac.at
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