--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:[email protected]
----- Forwarded Message -----
From: Mona Rahimian <[email protected]>
To: A Mailing list for WIEN2k users <[email protected]>
Sent: Sunday, 9 November 2014, 22:22:30
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
hi
I relax my supercell. when I want to initial my nano layer, I have this error
in nn
" case.inst not consistent with Z
edit case.inst and rerun lstart:
which parameter should be chang?
thanks
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:[email protected]
________________________________
From: delamora <[email protected]>
To: A Mailing list for WIEN2k users <[email protected]>
Sent: Saturday, 8 November 2014, 6:56:18
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
the forces are in <>.scf, so you can look at the end of that file or
grepline :for <>.scf 10
where <>.scf => real name of scf
10 => # of lines you want to see. "grepline" lists the last '#' lines of the
"<>.scf" file that have ':for' or :FOR', so you will see the results of the
last iteration, but posibly of earlier iterations as well.
the numbers you will see are not '0' but small ~ 1-5, 5 is fair, 1 is good.
________________________________
De: [email protected]
<[email protected]> en nombre de Mona Rahimian
<[email protected]>
Enviado: sábado, 08 de noviembre de 2014 01:49 a.m.
Para: A Mailing list for WIEN2k users
Asunto: 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:[email protected]
________________________________
From: Stefaan Cottenier <[email protected]>
To: A Mailing list for WIEN2k users <[email protected]>
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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