[Wien] Help for geometry optimization

B Tankhilsaihan tankhilaa at yahoo.com
Thu May 21 17:19:05 CEST 2015


Hello Dear Peter BlahaI 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    
RegardsBatsaikhan.T
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