<div dir="ltr">Instead of doing delta=0, set the first 3 numbers to zero (if you are fixing x,y & z), i.e.<div><br></div><div><div>0.0 0.0 0.0 1.0 #Atom 1 Generated by pairhess</div></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 21, 2015 at 12:43 PM, B Tankhilsaihan <span dir="ltr"><<a href="mailto:tankhilaa@yahoo.com" target="_blank">tankhilaa@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear Abo </div>
<div dir="ltr">thank you for your reply </div>
<div dir="ltr">I am using w2web. But i do not understand how to run "x pairhess -copy". </div>
<div dir="ltr">Do i need to run it from terminal? </div>
<div dir="ltr">I am newby for Wien2k can you give me some instuction to run "x pairhess -copy"?</div>
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<div dir="ltr">Best regards</div>
<div dir="ltr">Batsaikhan.T</div>
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<div dir="ltr"><font size="2" face="Arial">On Thursday, May 21, 2015 6:53 PM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>> wrote:<br>
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<div>After you edited case.inM, did you run "x pairhess -copy" as it mentions in the post at:<br clear="none">
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<a rel="nofollow" shape="rect" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html</a><br clear="none">
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On 5/21/2015 9:19 AM, B Tankhilsaihan wrote:<br clear="none">
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<span style="font-family:'Helvetica Neue','Segoe UI',Helvetica,Arial,'Lucida Grande',sans-serif">Hello Dear Peter Blaha</span></div>
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<span style="font-family:'Helvetica Neue','Segoe UI',Helvetica,Arial,'Lucida Grande',sans-serif">I am running on WIEN2k_13.01 version </span></div>
<div dir="ltr"><font face="Helvetica Neue, Segoe UI, Helvetica, Arial, Lucida Grande, sans-serif">The purpose of my calculation is to do
structure relaxation of LiFePO4 with Li displacement.</font></div>
<div dir="ltr">I have done SCF calculation for my structure and now i would like to do geometry minimization with "mini_position"</div>
<div dir="ltr"> but i can not constrain Li atom. Certainly i edited case.inM file (DELTA=0 for Li) and then i removed case.tmpM file but when i run calculation it results some displacement for Li atom. Is it
any bug or did i something wrong?</div>
<div dir="ltr">when i run calculation for initial position of Li atom it has not displaced and it seems ok. </div>
<div dir="ltr">Then i displaced Li atom (in the struct_gen) and run the calculation again but Li has changed a position that i put in in the "struct_gen". How can i keep position of Li unchanged during stucture
minimization? </div>
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<div dir="ltr">Thanks in advance </div>
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<div dir="ltr">Regards</div>
<div dir="ltr">Batsaikhan.T</div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" target="_blank">MURI4D.numis.northwestern.edu</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>
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