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" <shamik...@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


_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to