Dear Laurence Marks Sir,<div><br></div><div> Thank you very much for your response. I have understood what you want to say but still pardon me for asking that question again for absolute assurance:</div><div><br></div><div>
Sir, <b>is that if we use option 6 then only a, b, c are varied while the volume is kept constant?</b></div><div><br></div><div>looking for your reply Sir.</div><div><br></div><div>with regards, <br><br><div class="gmail_quote">
On Wed, Mar 21, 2012 at 8:04 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
If you look at what "optimize" does, it just varies the lattice<br>
parameters in some reasonable fashion then runs a csh (tcsh) script<br>
for each different one. There are then a couple of small utility<br>
programs for doing simple plots and/or finding the minimum energy. It<br>
is only designed to handle relatively simple cases, not every possible<br>
one.<br>
<br>
I suspect that for your case it will be more efficient if you edit by<br>
hand the lattice parameters and create a series of files<br>
(case_1.struct , case_2.struct etc). You can then use some other<br>
program (e.g. Excel) to analyze your results. With a little work you<br>
can edit the script that optimize produces (optimize.job) and then run<br>
it -- not rocket science.<br>
<br>
2012/3/21 shamik chakrabarti <<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>>:<br>
<div><div class="h5">> Dear wien2k users,<br>
><br>
> We are working on an orthorhombic cell and want to find out the lattice<br>
> parameters and unit cell volume after extraction of some ions from that unit<br>
> cell. There is an option : OPTION 6 in volume optimization in which we can<br>
> vary a, b and c (3D case)<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<br>
> can very both volume and a,b,c?...as that is indeed happen experimentally if<br>
> we extract some ions from a unit cell<br>
><br>
> I do not want to use the case : vary volume with constant a:b:c ratio...as<br>
> even a:b:c ratio will vary and depends from which position we are extracting<br>
> 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>
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><br>
<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
--<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought"<br>
Albert Szent-Gyorgi<br>
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</font></span></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>