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

[delamora]

?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: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Mona Rahimian <rahimian91 at ymail.com>
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: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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