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 regardsBatsaikhan.T
On Thursday, May 21, 2015 6:53 PM, Gavin Abo <gs...@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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