[Wien] volume and atomic position relaxation

[tran at theochem.tuwien.ac.at]

Yes

On Thursday 2018-08-09 12:06, Dr. K. C. Bhamu wrote:

>Date: Thu, 9 Aug 2018 12:06:48
>From: Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] volume and atomic position relaxation
>
>Dear Dr. Tran,
>
>Maybe you are talking about this criterion in reference to energy/atom.
>
>is it?
>
>
>regards
>Bhamu
>
>
>On Thu, Aug 9, 2018 at 3:28 PM, <tran at theochem.tuwien.ac.at> wrote:
>      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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