[Wien] Help for geometry optimization

[Gavin Abo]

After you edited case.inM, did you run "x pairhess -copy" as it mentions 
in the post at:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html

On 5/21/2015 9:19 AM, B Tankhilsaihan wrote:
> Hello Dear Peter Blaha
> I am running on WIEN2k_13.01 version
> The purpose of my calculation is to do structure relaxation of LiFePO4 
> with Li displacement.
> I have done SCF calculation for my structure and now i would like to 
> do geometry minimization with  "mini_position"
>  but i can not constrain Li atom. Certainly i edited case.inM file 
> (DELTA=0 for Li) and then i removed case.tmpM file but when i run 
> calculation it results some displacement for Li atom. Is it any bug or 
> did i something wrong?
> when i run calculation for initial position of Li atom it has not 
> displaced and it seems ok.
> Then i displaced Li atom (in the struct_gen) and run the calculation 
> again but Li has changed a position that i put in in the "struct_gen". 
> How can i keep position of Li unchanged during stucture minimization?
>
> Thanks in advance
>
> Regards
> Batsaikhan.T
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