[Wien] Help for geometry optimization

[B Tankhilsaihan]

Hello Abo Following your advise now I am doing my calculation correctly. Thank you 

Regards Tankhilaa 


     On Thursday, May 21, 2015 11:22 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
   

  Yes, you can run "x pairhess -copy" in a terminal.
 
 or
 
 In w2web, you can click "single prog." under Execution in the left menu, then 
 
 1) Select pairhess under "Other programs" 
 2) Check the copy box under Options
 3) Click Execute!
 4) You should see next to Commandline that it runs "x pairhess -copy".
 
 On 5/21/2015 11:43 AM, B Tankhilsaihan 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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