[Wien] Taking Care of crashes during Structure Optimization of Orthorhmobic and Complicated Cases

[Peter Blaha]

Of course, it starts again with the first structure.
You have to edit optimize.job and comment (#) those cases (lines) which 
were already done.

Am 08.06.2010 06:31, schrieb Ghosh SUDDHASATTWA:
> Dear Wien2k users,
>
> Due to some problems at the master node (nx0), optimize.job (21 c/a
> ratio changes with –cc 0.0001 –ec 0.0001 –so) crashed after completing 3
> cases at nx 80 node.
>
> I again used clean_lapw and started optimize.job at nx80.
>
> However, I have not sure if it has started with the 4^th structure case
> or started the job again.
>
> Is their any specific command in Wien2k to take care of such scenario as
> I am working on a very complicated system with more than 5 inequivalent
> atoms and 36 atoms in the primitive cell
>
> Any suggestions would be useful .
>
> Suddhasattwa
>
>
>
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-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria