hi friend
I want to run scf for my nano layers but I can't because scf run lapw2 just.
I think it fall in a loop. I don't know why?
I have this messege
" lapw2 -fermi; weights wrriten
forrtl : severe (174) SIGSEGV, segmentation fault accurred
stack trace terminated abnormally"
please help me
thanks
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz, Iran
E-mail address:rahimia...@ymail.com
________________________________
From: Gavin Abo <gs...@crimson.ua.edu>
To: A Mailing list for WIEN2k users <wien@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:rahimia...@ymail.com
>
>
>
>
>________________________________
> From: delamora <delam...@unam.mx>
>To: A Mailing list for WIEN2k users <wien@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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