[Wien] relaxation

[Gavin Abo]

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?*:( sad
> -- 
> 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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