[Wien] relaxation

[Mona Rahimian]

thanks friends.

 
-- 

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: Monday, 10 November 2014, 7:07:41
Subject: Re: [Wien] relaxation
 


"case.inst not consistent with Z" can happen if one or more of your Z values in your struct file are not correct.  In StructGen, the element name of an atom should match with the atomic number (Z) like in the periodic table.  An easy way to correct this is to delete all the values in the Z boxes in StructGen so that they are blank, then resave the struct file, and the program should automatically set them to correct values [1,2].

Regarding "edit case.inst and rerun lstart", as Pablo has said,
      this message is telling you that you should recreate case.inst
      (with instgen_lapw) [3].  If you used w2web in an old Wien2k
      version, you had to remove case.inst in order to get instgen_lapw
      back during initialize calc. (as it would disappear when case.inst
      was created after first use).  However, in the latest Wien2k
      version (14.2), the interface has been improved so that it is
      always there, such that it can be ran again without having to
      remove case.inst first.  Except that there might be a bug in 14.2,
      where it does not highlight "x lstart" as the next step in red
      when instgen_lapw has been completed (i.e., it seems to be always
      stuck highlighting instgen_lapw as the next step in red).

[1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09209.html
[2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09479.html
[3] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11403.html




On 11/9/2014 11:22 PM, Mona Rahimian wrote:

hi
>I relax my supercell. when I want to initial my nano layer, I have this error in nn
>" case.inst not consistent with Z 
>
>edit case.inst and rerun lstart:
>which parameter should be chang?
>thanks
> 
>-- 
>
>Mona Rahimian MSc Student
>
>Physics Department,
>
>College of Sciences
>
>Shiraz University, Shiraz, Iran
>
>E-mail address:rahimian91 at ymail.com

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