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

[Mona Rahimian]

-- 

Mona Rahimian MSc Student

Physics Department,

College of Sciences

Shiraz University, Shiraz, Iran

E-mail address:rahimian91 at ymail.com 


----- Forwarded Message -----
From: ‪Mona Rahimian‬ ‪<rahimian91 at ymail.com>‬
To: ‪A Mailing list for WIEN2k users‬ ‪<wien at zeus.theochem.tuwien.ac.at>‬ 
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:rahimian91 at ymail.com 






________________________________
 From: ‪delamora‬ ‪<delamora at unam.mx>‬
To: ‪A Mailing list for WIEN2k users‬ ‪<wien at zeus.theochem.tuwien.ac.at>‬ 
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: 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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