<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div id="yui_3_16_0_1_1432229347658_3295">Dear Abo </div><div id="yui_3_16_0_1_1432229347658_3295" dir="ltr">thank you for your reply </div><div id="yui_3_16_0_1_1432229347658_3295" dir="ltr">I am using w2web. But i do not understand how to run "x pairhess -copy". </div><div id="yui_3_16_0_1_1432229347658_3295" dir="ltr">Do i need to run it from terminal? </div><div id="yui_3_16_0_1_1432229347658_3295" dir="ltr">I am newby for Wien2k can you give me some instuction to run "x pairhess -copy"?</div><div id="yui_3_16_0_1_1432229347658_3295" dir="ltr"><br></div><div id="yui_3_16_0_1_1432229347658_3295" dir="ltr"><br></div><div id="yui_3_16_0_1_1432229347658_3295" dir="ltr"><br></div><div id="yui_3_16_0_1_1432229347658_3295" dir="ltr">Best regards</div><div id="yui_3_16_0_1_1432229347658_3295" dir="ltr">Batsaikhan.T</div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 13px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> On Thursday, May 21, 2015 6:53 PM, Gavin Abo <gsabo@crimson.ua.edu> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv0146922142"><div>
<div class="yiv0146922142moz-cite-prefix">After you edited case.inM, did you run
"x pairhess -copy" as it mentions in the post at:<br clear="none">
<br clear="none">
<a rel="nofollow" shape="rect" class="yiv0146922142moz-txt-link-freetext" target="_blank" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html</a><br clear="none">
<br clear="none">
On 5/21/2015 9:19 AM, B Tankhilsaihan wrote:<br clear="none">
</div>
<div class="yiv0146922142yqt8945918581" id="yiv0146922142yqt97006"><blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px;">
<div id="yiv0146922142">
<div id="yiv0146922142yui_3_16_0_1_1432218848554_26030">
<div id="yiv0146922142yui_3_16_0_1_1432218848554_26029" style="color:rgb(0, 0, 0);font-size:13px;background-color:rgb(255, 255, 255);">
<div dir="ltr" id="yiv0146922142yui_3_16_0_1_1432218848554_14367" style="font-family:HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span class="yiv0146922142" id="yiv0146922142yui_3_16_0_1_1432218848554_26113" style="font-family:'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif;">Hello Dear Peter
Blaha</span></div>
<div dir="ltr" id="yiv0146922142yui_3_16_0_1_1432218848554_14367" style="font-family:HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span class="yiv0146922142" id="yiv0146922142yui_3_16_0_1_1432218848554_26157" 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" id="yiv0146922142yui_3_16_0_1_1432218848554_14367"><font id="yiv0146922142yui_3_16_0_1_1432218848554_26257" 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" id="yiv0146922142yui_3_16_0_1_1432218848554_14367">I have done SCF calculation for my structure
and now i would like to do geometry minimization with
"mini_position"</div>
<div dir="ltr" id="yiv0146922142yui_3_16_0_1_1432218848554_14367"> 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" id="yiv0146922142yui_3_16_0_1_1432218848554_14367">when i run calculation for initial position of
Li atom it has not displaced and it seems ok. </div>
<div dir="ltr" id="yiv0146922142yui_3_16_0_1_1432218848554_14367">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>
<div dir="ltr" id="yiv0146922142yui_3_16_0_1_1432218848554_14367"><br clear="none">
</div>
<div dir="ltr" id="yiv0146922142yui_3_16_0_1_1432218848554_14367">Thanks in advance </div>
<div dir="ltr" id="yiv0146922142yui_3_16_0_1_1432218848554_14367"><br clear="none">
</div>
<div dir="ltr" id="yiv0146922142yui_3_16_0_1_1432218848554_14367">Regards</div>
<div dir="ltr" id="yiv0146922142yui_3_16_0_1_1432218848554_14367">Batsaikhan.T</div>
</div>
</div>
</div>
</div>
</blockquote></div>
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