[Wien] Error in running volume optimization

[Laurence Marks]

Is that really the file? What you sent is not a valid struct file, it is
missing symmetry operations and local rotation matrices. As Fabien said,
you also need to check that there is enough space between the RMTs for the
spheres not to overlap during volume optimisation.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

On Mar 15, 2016 06:49, "shamik chakrabarti" <shamikphy at gmail.com> wrote:

> Dear wien2k users,
>
>                     While running a simulation of a heusler alloy
> CoFeTiGe, the GGA calculation was completed successfully. However, while
> the same structure file was fed to volume optimization error appears.
>
> The struct file are also sent as attached file herewith this mail,
>
> Any response in this regard will be helpful for us. Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160315/42b3ad9c/attachment.html>