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<div class="moz-cite-prefix">Yes, you can run "x pairhess -copy" in
a terminal.<br>
<br>
or<br>
<br>
In w2web, you can click "single prog." under Execution in the left
menu, then <br>
<br>
1) Select pairhess under "Other programs" <br>
2) Check the copy box under Options<br>
3) Click Execute!<br>
4) You should see next to Commandline that it runs "x pairhess
-copy".<br>
<br>
On 5/21/2015 11:43 AM, B Tankhilsaihan wrote:<br>
</div>
<blockquote
cite="mid:533433562.3597620.1432230238921.JavaMail.yahoo@mail.yahoo.com"
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="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 face="Arial" size="2"> On Thursday,
May 21, 2015 6:53 PM, Gavin Abo
<a class="moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu"><gsabo@crimson.ua.edu></a> 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 moz-do-not-send="true" 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>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
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