[Wien] relaxation (was:_nb in dscgst.F 256 128)

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Wed Oct 29 08:12:46 CET 2014


> I want to start relax calculation for my supercell.
> I dont know what should I do?
> help me.

step 1: read the usersguide (search for the keywords 'relax' or 'optim')

step 2: study Peter's wien2k workshop slides at 
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in 
particular

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf 
: this one contains information about a.o. relaxation

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf 
: this one contains exercises about a.o. relaxation

After having done this, most likely your question will have been solved.

Stefaan



More information about the Wien mailing list