[Wien] volume and atomic position relaxation

[Dr. K. C. Bhamu]

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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