[Wien] force minimization

[Peter Blaha]

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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