[Wien] more than 999 inequivalent atoms in case.struct

Tomas Kana kana at seznam.cz
Mon Sep 18 14:57:29 CEST 2023


Dear wien2k users, 


Is it possible to specify more than 999 inequivalent atoms in

the case.struct file? 


Is it possible in the older version 21.1 I am currently using? 


I have got such files from phonopy, and I try to check  them 


using x sgroup, but x sgroup understands there are just 112 atoms

and not 1128.  If I erase one space in  the case.struct file 


x sgroup thinks I have 128 atoms. 


Thank you very much 

Tomas Kana 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230918/eb2a5cb5/attachment.htm>


More information about the Wien mailing list