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the space group of Mg2Ni has changed when structural relaxation

Posted: Thu Dec 24, 2009 3:08 am
by joyouszy
Dear everyone,
I am sorry that I have to ask a favour of you, with the hope that you will be kind to help me.
I am a newer to use VASP code. Recently, I encountered a strange phenomenon when I used VASP to optimize the structure of Mg2Ni, which belongs to hexagonal system. With the improvement of convergence criteria, the space group of the Mg2Ni changed from P6222 (SG Number: 180 ) to C222 (SG Number: 21 ). What can I do to preserve the crystal structure of the Mg2Ni from change while the energy and force convergences are 1e-8 eV and 1e-6 ?/eV? Is there anything that can be done about the problem? Please tell me detail as much as possible.

Encl: INCAR and KPOINTS
> Automatic mesh
> 0
> Monkhorst Pack
> 8 8 8
> 0 0 0
> INCAR
> SYSTEM = Mg2Ni-180
> PREC = Accurate
> ENCUT = 350.000
> IBRION = 1
> NSW = 150
> ISIF = 3
> EDIFF = 1.0E-08
> EDIFFG = 1.0E-06
> ISMEAR = 0
> SIGMA = 0.05
> IALGO = 38
> LREAL = .FALSE.
> ADDGRID = .TRUE.

Re: the space group of Mg2Ni has changed when structural relaxation

Posted: Wed Sep 04, 2024 2:11 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP