[Wien] volume and atomic position relaxation

[tran at theochem.tuwien.ac.at]

Hi,

It depends on the size of your system. For a small unit cell, 1 eV could
be large, but maybe not for one with many atoms. The larger is the
number of atoms with relaxed atomic position, the larger is the change
in the total energy.

FT

On Thursday 2018-08-09 09:25, Aaron Jung wrote:

>Date: Thu, 9 Aug 2018 09:25:17
>From: Aaron Jung <kangbugy at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] volume and atomic position relaxation
>
>Dear all,
>
>Hello.
>I am checking for an equilibrium structure.
>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%.
>The energy is shown as the red one in the attached figure.
>
>
>And then,
>I tried to calculate the atomic position relaxation with above each structures using the same approach.
>The relaxed energy is the pink one in the figure.
>
>
>The energy difference between two relaxations is about 1eV.
>It is very huge.
>
>Q. Is the attached data reasonable results in Wien2k program?
>
>
>cf) 
>I used the same input files for every calculation; k-points=100, RmtKmax=7, Rmt of each atoms, and so on.
>
>
>Thank you for your interest.
>Myung-Chul.
>
>=============================================================
>
>Myung-Chul Jung                                                                        
>
>Ph. D student
>
>Department of Applied Physics
>
>Korea University, Sejong campus 
>
>2511 Sejong-ro, Sejong
>
>30019, Republic of Korea   
>
>=============================================================
>
>
>