[Wien] Help for geometry optimization

[B Tankhilsaihan]

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 <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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