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

[delamora]

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-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: 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: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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