[Wien] Error in running volume optimization

[Karel Vyborny]

In re "missing symmetry operations": does it really matter? I have been 
using such .struct files ever since. After init_lapw, I am always getting 
an updated file which already contains the symm ops.

KV


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Tue, 15 Mar 2016, Laurence Marks wrote:

> 
> 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, 
> [cleardot.gif]
> 
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
> 
> 
>