<div dir="ltr">Thank you Prof. Gerhard for taking concern on this thread.<div><br></div><div>I corrected my mistake and everything is alrigh. I should not reoptimize.</div><div><br></div><div>Bhamu<br><div><div class="gmail_extra"><br>
<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">what do you "optimize" after you applied the pressure ?<br>
<br>
You have the optimized lattice parameter, then you use the lattice parameter (volume) under pressure, and then you optimize it again<br>
I would expect that you find always the same lattice parameter (within numerical noise),<br>
what do you expect ?<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
==============================<wbr>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
______________________________<wbr>__________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von Dr. K. C. Bhamu [<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>]<br>
Gesendet: Dienstag, 27. Juni 2017 12:54<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] abnormal behaviour in lattice parameters with applied pressure<br>
<br>
Dear Prof. Peter and other Wien2k users<br>
<br>
*The parent structure file for all below calculations was well-optimized one and then I performed two calculations with applied pressure.<br>
<br>
I am trying to do pressure calculation of a ternary compound. I applied pressure from 0 to 14GPa in step of 2GPa. Without optimization, I see a clear decrease in the lattice parameters.<br>
Unoptimised lattice parameters with mentioned pressure (in GPa).<br>
0P 19.246483<br>
2P 19.094359<br>
4P 18.959055<br>
6P 18.836998<br>
8P 18.726089<br>
10P 18.624460<br>
12P 18.530711<br>
14P 18.443746<br>
<br>
<br>
But when I optimize the lattice parameters the lattice parameters first decrease up to 4P then increase up to 12P and then decrease for 14P.<br>
<br>
0P 19.248<br>
2P 19.2479<br>
4P 19.245<br>
6P 19.248<br>
8P 19.2489<br>
10P 19.2504<br>
12P 19.251<br>
14P 19.2507<br>
<br>
So my queries are:<br>
<br>
1. Please comment on this trend in lattice parameters.<br>
<br>
2. In the case of 0P and 6P, the optimized lattice parameters are same which will give the same case.struct file. Obviously, the results for 0P and 6P would be same. I wonder if someone could give input on this situation. The applied pressure should change the properties.<br>
<br>
<br>
<br>
Regards<br>
<br>
Bhamu<br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
</blockquote></div><br></div></div></div></div>