[Wien] Fwd: Error in running volume optimization

[Peter Blaha]

Most likely you do not have a complete initialization in this directory.

Probably fix:

x lstart    (if it does not run, you need a case.inst file)

x dstart
x dstart -up
x dstart -dn
x dstart -super
x dstart -super -up
x dstart -super -dn

./optimize.job



Am 15.03.2016 um 15:13 schrieb 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
> <mailto: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
> <mailto:shamikiitkgp at gmail.com>>
>
>
>
> ---------- Forwarded message ----------
> From: *Karel Vyborny* <vybornyk at fzu.cz <mailto: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
> <mailto: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 <http://www.cfw.org/100-percent>
>     Co-Editor, Acta Cryst A
>
>
>     On Mar 15, 2016 06:49, "shamik chakrabarti" <shamikphy at gmail.com
>     <mailto: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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>

-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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