[Wien] force minimization

[shamik chakrabarti]

Dear Peter Blaha Sir,

                          Thank you very much for your reply and suggestion.

regards,
Shamik Chakrabarti

On Sat, Feb 13, 2010 at 10:23 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Just continue with
>
> min_lapw -NI ....
>
> The -NI switch /"no initialization" will continue the minimization.
>
> It will also continue the interrupted scf cycle (only the broyden files
> will be removed
> automatically).
>
> shamik chakrabarti schrieb:
>
>> Dear Peter Blaha Sir and Wien2k users,
>>
>>                                                                      I was
>> running the force minimization for a structure. Now due to power failure we
>> have to stop the programme at the stage when it had already calculated force
>> for two structures and was calculating for the third structure. My question
>> is:
>>
>>            *What we should do to run the calculation from where it was
>> stoped? *
>>
>> if we rename the case_3.struct to case.struct and run force minimization
>> again then probably we can save the time a bit but then we lost the SCF
>> calculation for the 3rd structure!
>>
>> Thanks in advance.
>>
>> regards,
>>
>> Shamik Chakrabarti
>>
>>
>> ------------------------------------------------------------------------
>>
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>>
>
> --
> -----------------------------------------
> 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
> -----------------------------------------
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