[Wien] relaxation
Mona Rahimian
rahimian91 at ymail.com
Wed Nov 12 10:25:38 CET 2014
hi
how can I parallel my pc?
please help me.
thanks
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimian91 at ymail.com
________________________________
From: Gavin Abo <gsabo at crimson.ua.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, 11 November 2014, 1:10:53
Subject: Re: [Wien] relaxation
Probably nobody can help, unless you provide your case.struct file. More than likely, the errors are caused by a problem with your case.struct.
On 11/11/2014 1:16 AM, Mona Rahimian wrote:
hi friend
>I do your suggestions, but I have same errors.
>in your openion , what should I do?
>
>--
>
>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: Monday, 10 November 2014, 6:20:31
>Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
>
>
>
>
>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
>
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