<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_1432638878324_3806"><span>Hello Abo </span></div><div id="yui_3_16_0_1_1432638878324_3806">Following your advise now I am doing my calculation correctly. </div><div id="yui_3_16_0_1_1432638878324_3806">Thank you </div><div id="yui_3_16_0_1_1432638878324_3806"><br></div><div id="yui_3_16_0_1_1432638878324_3806"><br></div><div id="yui_3_16_0_1_1432638878324_3806">Regards </div><div id="yui_3_16_0_1_1432638878324_3806">Tankhilaa</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 11:22 PM, Gavin Abo <gsabo@crimson.ua.edu> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv7148218039"><div>
<div class="yiv7148218039moz-cite-prefix">Yes, you can run "x pairhess -copy" in
a terminal.<br clear="none">
<br clear="none">
or<br clear="none">
<br clear="none">
In w2web, you can click "single prog." under Execution in the left
menu, then <br clear="none">
<br clear="none">
1) Select pairhess under "Other programs" <br clear="none">
2) Check the copy box under Options<br clear="none">
3) Click Execute!<br clear="none">
4) You should see next to Commandline that it runs "x pairhess
-copy".<br clear="none">
<div class="yiv7148218039yqt5908169479" id="yiv7148218039yqtfd13153"><br clear="none">
On 5/21/2015 11:43 AM, B Tankhilsaihan wrote:<br clear="none">
</div></div><div class="yiv7148218039yqt5908169479" id="yiv7148218039yqtfd54586">
<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="yiv7148218039yui_3_16_0_1_1432229347658_3295">Dear Abo </div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432229347658_3295">thank you
for your reply </div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432229347658_3295">I am using
w2web. But i do not understand how to run "x pairhess -copy". </div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432229347658_3295">Do i need to
run it from terminal? </div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432229347658_3295">I am newby
for Wien2k can you give me some instuction to run "x pairhess
-copy"?</div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432229347658_3295"><br clear="none">
</div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432229347658_3295"><br clear="none">
</div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432229347658_3295"><br clear="none">
</div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432229347658_3295">Best regards</div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432229347658_3295">Batsaikhan.T</div>
<br clear="none">
<div class="yiv7148218039qtdSeparateBR"><br clear="none">
<br clear="none">
</div>
<div class="yiv7148218039yahoo_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 face="Arial" size="2"> On Thursday,
May 21, 2015 6:53 PM, Gavin Abo
<a rel="nofollow" shape="rect" class="yiv7148218039moz-txt-link-rfc2396E" ymailto="mailto:gsabo@crimson.ua.edu" target="_blank" href="mailto:gsabo@crimson.ua.edu"><gsabo@crimson.ua.edu></a> wrote:<br clear="none">
</font> </div>
<br clear="none">
<br clear="none">
<div class="yiv7148218039y_msg_container">
<div id="yiv7148218039">
<div>
<div class="yiv7148218039moz-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="yiv7148218039moz-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="yiv7148218039yqt8945918581" id="yiv7148218039yqt97006">
<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="yiv7148218039">
<div id="yiv7148218039yui_3_16_0_1_1432218848554_26030">
<div id="yiv7148218039yui_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="yiv7148218039yui_3_16_0_1_1432218848554_14367" style="font-family:HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span class="yiv7148218039" id="yiv7148218039yui_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="yiv7148218039yui_3_16_0_1_1432218848554_14367" style="font-family:HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span class="yiv7148218039" id="yiv7148218039yui_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="yiv7148218039yui_3_16_0_1_1432218848554_14367"><font id="yiv7148218039yui_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="yiv7148218039yui_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="yiv7148218039yui_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="yiv7148218039yui_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="yiv7148218039yui_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="yiv7148218039yui_3_16_0_1_1432218848554_14367"><br clear="none">
</div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432218848554_14367">Thanks
in advance </div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432218848554_14367"><br clear="none">
</div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432218848554_14367">Regards</div>
<div dir="ltr" id="yiv7148218039yui_3_16_0_1_1432218848554_14367">Batsaikhan.T</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div></div></div><br><div class="yqt5908169479" id="yqtfd76502">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>