[Wien] relaxation

[Mona Rahimian]

Dear friend


when I run scf for my nano layer I have this error
"2263
lapwcpara -up -c"
pleas help me. what should I do?
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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