[Wien] volume and atomic position relaxation

[Aaron Jung]

Dear Tran,


Thanks for your reply.

There are 28 atoms in my system.

As you said, I agree that the large energy is reasonable for this reason.


Thank you very much again.

Myung-Chul.


>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
>
>=============================================================
>
>
>
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