[Wien] volume optimization

[Peter Blaha]

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
-----------------------------------------