[Wien] a question about geometry optimization on Ca_cmca

[Peter Blaha]

Ups!

I can verify this problem. It will be fixed in the next release.

Gerhard Fecher schrieb:
> Dear Peter,
> it seems that optimize uses case.struct instead of case_initial.struct, at least in the last Wien2k version if called from w2web, independent which file one asks for.
> and usually case.struct contains the last structure of the optimization.
> the easiest way is to copy case_initial.struct back to case struct at the end of the optimization script.
> 
> 
> Ciao
> Gerhard
> 
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
> Gesendet: Donnerstag, 10. Juli 2008 17:11
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] a question about geometry optimization on Ca_cmca
> 
> PS: Please remember,   x optimize uses by default a file case_initial.struct (if present).
> You need to select manually the proper struct file or copy it to this file
> 
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