<div dir="ltr">Dear All,<div><br></div><div> 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?</div><div><br></div><div>Thanks in advance.</div><div><br></div><div>with regards,<br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">shamik chakrabarti</b> <span dir="ltr"><<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>></span><br>Date: Tue, Mar 15, 2016 at 7:36 PM<br>Subject: Fwd: [Wien] Error in running volume optimization<br>To: Shamik Chakrabarti <<a href="mailto:shamikiitkgp@gmail.com">shamikiitkgp@gmail.com</a>><br><br><br><div dir="ltr"><br><div class="gmail_quote"><div><div class="h5">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Karel Vyborny</b> <span dir="ltr"><<a href="mailto:vybornyk@fzu.cz" target="_blank">vybornyk@fzu.cz</a>></span><br>Date: Tue, Mar 15, 2016 at 7:17 PM<br>Subject: Re: [Wien] Error in running volume optimization<br>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br><br><br>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.<br>
<br>
KV<br>
<br>
<br>
--- x ---<br>
dr. Karel Vyborny<br>
Fyzikalni ustav AV CR, v.v.i.<br>
Cukrovarnicka 10<br>
Praha 6, CZ-16253<br>
tel: +420220318459<span><br>
<br>
<br>
On Tue, 15 Mar 2016, Laurence Marks wrote:<br>
<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>
<br>
Is that really the file? What you sent is not a valid struct file, it is<br>
missing symmetry operations and local rotation matrices. As Fabien said, you<br>
also need to check that there is enough space between the RMTs for the<br>
spheres not to overlap during volume optimisation.<br>
<br>
---<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody<br>
else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">http://MURI4D.numis.northwestern.edu</a><br>
Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent" rel="noreferrer" target="_blank">www.cfw.org/100-percent</a><br>
Co-Editor, Acta Cryst A<br>
<br>
<br>
On Mar 15, 2016 06:49, "shamik chakrabarti" <<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>> wrote:<br>
Dear wien2k users,<br>
While running a simulation of a heusler alloy<br>
CoFeTiGe, the GGA calculation was completed successfully. However,<br>
while the same structure file was fed to volume optimization error<br>
appears.<br>
<br>
The struct file are also sent as attached file herewith this mail,<br>
<br>
Any response in this regard will be helpful for us. Thanks in advance.<br>
<br>
with regards, <br></span>
[cleardot.gif]<span><br>
<br>
--<br>
Dr. Shamik Chakrabarti<br>
Research Associate<br>
Electroceramics Lab<br>
Dept. of Metallurgical & Materials Engineering<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br>
</span></blockquote>
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<br></div><span class=""><br><br clear="all"><div><br></div>-- <br><div><div dir="ltr"><div><div dir="ltr"><div>Dr. Shamik Chakrabarti<br>Research Associate</div><div><span style="font-size:12.8px">Electroceramics Lab</span><br>Dept. of Metallurgical & Materials Engineering<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA</div></div></div></div></div>
</span></div>
</div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Dr. Shamik Chakrabarti<br>Research Associate</div><div><span style="font-size:12.8px">Electroceramics Lab</span><br>Dept. of Metallurgical & Materials Engineering<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA</div></div></div></div></div>
</div></div>