[Wien] volume optimization

[shamik chakrabarti]

Dear Peter Blaha Sir,

                             Thank you very much for your reply and
suggestion.

with best regards,

Shamik Chakrabarti

On Thu, Feb 11, 2010 at 1:24 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> No, it will start with first structure again.
>
>
>
>  shows the option for "x optimize" and "run optimize.job". I choose "run
>> optimize.job" and after completing dstart it continues with SCF cycle.
>>
>
> What you should have done after the crash (and we hope it was due to some
> computer/network error, otherwise it will show up again ....?) is choosing
> another option, namely:
>
> edit optimize.job
>    comment (put a "#") the line with the volume you already have (+10)
>
>
>
>  My question is:
>>
>> 1) whether it starts its SCF cycle by taking into account the first
>> structure (10% more than initial volume) or it starts its SCF from the
>> second structure *keeping intact the calculation for the 1st structure (I
>> have not gone for the option save_lapw )?*
>>
>
>
>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/9e8d8fb4/attachment.htm>