Dear Mona,
Now you have a relaxed supercell, that is no longer a supercell, in the
sense that it is relaxed, the atoms have moved and you have no translation
symmetry within the cell.
You need to reinitiate the system, the Rmt need to be adjusted to 0%
reduction to reduce the calculation time. You have problems with <>.inst, so
remove it and it will be created in the reinitiation.In the reinitiation you
will need to put again the atomic magnetic orientations; up, down or no
magnetic.
Saludos
Pablo
________________________________
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Mona Rahimian
<rahimia...@ymail.com>
Enviado: lunes, 10 de noviembre de 2014 12:22 a.m.
Para: A Mailing list for WIEN2k users
Asunto: 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:rahimia...@ymail.com
________________________________
From: ?delamora? ?<delam...@unam.mx>?
To: ?A Mailing list for WIEN2k users? ?<wien@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-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Mona Rahimian
<rahimia...@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:rahimia...@ymail.com
________________________________
From: ?Stefaan Cottenier? ?<stefaan.cotten...@ugent.be>?
To: ?A Mailing list for WIEN2k users? ?<wien@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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