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

[Mona Rahimian]

hi friends
when I run scf for my nano layer I have this error
"2263
lapwcpara -up -c"
pleas help me. what should I do?
thanks

 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimian91 at ymail.com 



________________________________
 From: ‪Mona Rahimian‬ ‪<rahimian91 at ymail.com>‬
To: ‪A Mailing list for WIEN2k users‬ ‪<wien at zeus.theochem.tuwien.ac.at>‬ 
Sent: Friday, 7 November 2014, 23:49:39
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
 


hi
how can I sure, force in my supercell is 0 and it is relax?
thanks
 
-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimian91 at ymail.com 





________________________________
 From: ‪Stefaan Cottenier‬ ‪<Stefaan.Cottenier at UGent.be>‬
To: ‪A Mailing list for WIEN2k users‬ ‪<wien at zeus.theochem.tuwien.ac.at>‬ 
Sent: Wednesday, 29 October 2014, 0:12:46
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
 



> 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




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