[Wien] a question about geometry optimization on Ca_cmca

[Gerhard Fecher]

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