[Wien] volume and atomic position relaxation

[Aaron Jung]

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.

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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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