<div dir="ltr"><div>Dear Dr. Tran,</div><div><br></div><div>Maybe you are talking about this criterion in reference to energy/atom.</div><div><br></div><div>is it?<br></div><div><br></div><div><br> </div><div><div class="gmail_extra">regards</div><div class="gmail_extra">Bhamu<br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Aug 9, 2018 at 3:28 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@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">Hi,<br>
<br>
It depends on the size of your system. For a small unit cell, 1 eV could<br>
be large, but maybe not for one with many atoms. The larger is the<br>
number of atoms with relaxed atomic position, the larger is the change<br>
in the total energy.<br>
<br>
FT<br>
<br>
On Thursday 2018-08-09 09:25, Aaron Jung wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Thu, 9 Aug 2018 09:25:17<br>
From: Aaron Jung <<a href="mailto:kangbugy@gmail.com" target="_blank">kangbugy@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
Subject: [Wien] volume and atomic position relaxation<br>
<br>
Dear all,<br>
<br>
Hello.<br>
I am checking for an equilibrium structure.<br>
First, I got the volume relaxed data from an experimental structure using non-spin polarized GGA method.; -5, -4. -3. -2. -1. 0, 1, 2, 3, 4, 5, 6, 7, 8%.<br>
The energy is shown as the red one in the attached figure.<br>
<br>
<br>
And then,<br>
I tried to calculate the atomic position relaxation with above each structures using the same approach.<br>
The relaxed energy is the pink one in the figure.<br>
<br>
<br>
The energy difference between two relaxations is about 1eV.<br>
It is very huge.<br>
<br>
Q. Is the attached data reasonable results in Wien2k program?<br>
<br>
<br>
cf) <br>
I used the same input files for every calculation; k-points=100, RmtKmax=7, Rmt of each atoms, and so on.<br>
<br>
<br>
Thank you for your interest.<br>
Myung-Chul.<br>
<br>
==============================<wbr>==============================<wbr>=<br>
<br>
Myung-Chul Jung <wbr> <wbr> <br>
<br>
Ph. D student<br>
<br>
Department of Applied Physics<br>
<br>
Korea University, Sejong campus <br>
<br>
2511 Sejong-ro, Sejong<br>
<br>
30019, Republic of Korea <br>
<br>
==============================<wbr>==============================<wbr>=<br>
<br>
<br>
</blockquote>
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