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<div class="moz-cite-prefix">After you edited case.inM, did you run
"x pairhess -copy" as it mentions in the post at:<br>
<br>
<a class="moz-txt-link-freetext" 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>
<br>
On 5/21/2015 9:19 AM, B Tankhilsaihan wrote:<br>
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<blockquote
cite="mid:218787192.3474940.1432221545663.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="yiv2768247808">
<div id="yui_3_16_0_1_1432218848554_26030">
<div style="color: rgb(0, 0, 0); font-size: 13px;
background-color: rgb(255, 255, 255);"
id="yui_3_16_0_1_1432218848554_26029">
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr" style="font-family: HelveticaNeue, 'Helvetica
Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span
style="font-family:'Helvetica Neue', 'Segoe UI',
Helvetica, Arial, 'Lucida Grande', sans-serif;"
class="yiv2768247808"
id="yui_3_16_0_1_1432218848554_26113">Hello Dear Peter
Blaha</span></div>
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr" style="font-family: HelveticaNeue, 'Helvetica
Neue', Helvetica, Arial, 'Lucida Grande', sans-serif;"><span
style="font-family:'Helvetica Neue', 'Segoe UI',
Helvetica, Arial, 'Lucida Grande', sans-serif;"
class="yiv2768247808"
id="yui_3_16_0_1_1432218848554_26157">I am running on
WIEN2k_13.01 version </span></div>
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr"><font id="yui_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 id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr">I have done SCF calculation for my structure
and now i would like to do geometry minimization with
"mini_position"</div>
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
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 id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr">when i run calculation for initial position of
Li atom it has not displaced and it seems ok. </div>
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
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>
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr"><br>
</div>
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr">Thanks in advance </div>
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr"><br>
</div>
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr">Regards</div>
<div id="yiv2768247808yui_3_16_0_1_1432218848554_14367"
dir="ltr">Batsaikhan.T</div>
</div>
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