Dear Peter Blaha Sir,<div><br></div><div> Thank you very much for your reply.</div><div><br></div><div>with best regards,<br><br><div class="gmail_quote">On Wed, Mar 21, 2012 at 8:17 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It varies a,b,and c and does NOT keep volume constant. But when you "try" it, you could find it out<br>
yourself !!<br>
<br>
Note: For such low symmetry cases, usually one must also optimize internal coordinates for each calculation.<br>
Thus edit the optimize.job file.<br>
<br>
Am 21.03.2012 15:25, schrieb shamik chakrabarti:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear wien2k users,<br>
<br>
We are working on an orthorhombic cell and want to find out the lattice parameters and unit cell volume after extraction of some ions from that unit cell. There is an option :<br></div>
*OPTION 6 in volume optimization in which we can vary a, b and c (3D case)*<div class="im"><br>
<br>
Now my query are the followings:<br>
<br>
(1) whether a, b, and c are varied by keeping the volume constant?<br>
<br>
(2) if volume is indeed kept constant then is there any method in which I can very both volume and a,b,c?...as that is indeed happen experimentally if we extract some ions from a<br>
unit cell<br>
<br>
I do not want to use the case : vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!!<br>
<br>
any response in this regard will be very useful for us.<br>
<br>
with regards,<br>
<br>
--<br>
Shamik Chakrabarti<br>
Senior Research Fellow<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br></div><div class="im">
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
------------------------------<u></u>------------------------------<u></u>--------------</font></span><div class="HOEnZb"><div class="h5"><br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>
Kharagpur 721302<br>INDIA<br>
</div>