[Wien] relaxation

[Gavin Abo]

"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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