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: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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