[Wien] Structure relaxation for WO3 with atomic insertion

Laurence Marks laurence.marks at gmail.com
Sun Jun 14 23:35:50 CEST 2020


To repeat, in cubic all your atoms are at high symmetry sites so internal
relaxation is not possible. User error, the program is telling you. Please
think it through.

N.B., to compare at the end you will need to convert everything to the
smallest RMTs.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200614/b1adfa34/attachment.html>


More information about the Wien mailing list