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 <tankhi...@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 <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 > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > -- 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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