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* <shamik...@gmail.com
<mailto:shamik...@gmail.com>>
Date: Tue, Mar 15, 2016 at 7:36 PM
Subject: Fwd: [Wien] Error in running volume optimization
To: Shamik Chakrabarti <shamikiit...@gmail.com
<mailto:shamikiit...@gmail.com>>



---------- Forwarded message ----------
From: *Karel Vyborny* <vybor...@fzu.cz <mailto:vybor...@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@zeus.theochem.tuwien.ac.at
<mailto:wien@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" <shamik...@gmail.com
    <mailto: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



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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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