[Wien] Help for geometry optimization

[Laurence Marks]

Instead of doing delta=0, set the first 3 numbers to zero (if you are
fixing x,y & z), i.e.

0.0 0.0 0.0 1.0   #Atom    1 Generated by pairhess


On Thu, May 21, 2015 at 12:43 PM, B Tankhilsaihan <tankhilaa at yahoo.com>
wrote:

>  Dear Abo
> thank you for your reply
> I am using w2web. But i do not understand how to run "x pairhess -copy".
> Do i need to run it from terminal?
> I am newby for Wien2k can you give me some instuction to run  "x pairhess
> -copy"?
>
>
>
>  Best regards
> Batsaikhan.T
>
>
>
>   On Thursday, May 21, 2015 6:53 PM, Gavin Abo <gsabo at crimson.ua.edu>
> wrote:
>
>
>   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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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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