[Wien] Fwd: Error in running volume optimization

[shamik chakrabarti]

Dear All,

           Thanks for your response. I am sending the errors in PDF file
format. Can you guess anything about the reason of having this error by
seeing the file?

Thanks in advance.

with regards,
---------- Forwarded message ----------
From: shamik chakrabarti <shamikphy at gmail.com>
Date: Tue, Mar 15, 2016 at 7:36 PM
Subject: Fwd: [Wien] Error in running volume optimization
To: Shamik Chakrabarti <shamikiitkgp at gmail.com>



---------- Forwarded message ----------
From: Karel Vyborny <vybornyk at fzu.cz>
Date: Tue, Mar 15, 2016 at 7:17 PM
Subject: Re: [Wien] Error in running volume optimization
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>


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



-- 
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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