Re: [Phonopy-users] Phonopy_Crystal symmetry

[Atsushi T. <atz...@gm...>]

Hi,

I am not familiar with fleur, but I guess it is a bug.

Togo

On Thu, Feb 12, 2026 at 3:29 PM Guihyun Han <han...@gm...> wrote:
>
> Dear phonopy developers
>
> Hi, I’m using FLEUR for DFT calculations and trying to use phonopy for phonon dispersion
> I’m writing this mail because I have one problem with making supercells.
>
> I made same structure file as input for FLEUR and VASP and these are attached below.
>
> The problem I have is that phonopy gives different out for FLEUR and VASP input files.
> The structure is Pa-3 (No. 205).
>
> For vasp POSCAR, phonopy read the POSCAR as the Pa-3 (205).
> But for FLEUR, phonopy read the input as simple cubic Pm-3m (221).
> And I think because of this different symmetry, I cannot get the proper supercell for FLEUR.
>
> I’ve read some documentations and phonopy is using spglib and there is no reason to give different result.
> I hope I’m not doing something wrong.
> How can I make proper supercell with FLEUR input?
>
> Thank you in advance and best regards
> Guihyun
>
>
> FLEUR
>
> MnS2 Pa3
>
>
> 1.0 0.0 0.0 ! a1
>
> 0.0 1.0 0.0 ! a2
>
> 0.0 0.0 1.0 ! a3
>
> 6.15 ! aa
>
> 1.0 1.0 1.0 ! scale
>
>
> 12 ! num atoms
>
> 25.1    0.000  0.000  0.000
>
> 25.1    0.500  0.500  0.000
>
> 25.1    0.000  0.500  0.500
>
> 25.1    0.500  0.000  0.500
>
> 16    0.600000000  0.600000000  0.600000000
>
> 16   0.400000000  0.400000000  0.400000000
>
> 16   0.900000000  0.400000000  0.100000000
>
> 16   0.100000000  0.600000000  0.900000000
>
> 16   0.400000000  0.100000000  0.900000000
>
> 16   0.600000000  0.900000000  0.100000000
>
> 16   0.100000000  0.900000000  0.400000000
>
> 16   0.900000000  0.100000000  0.600000000
>
> VASP
>
> MnS2
>
> 1.0
>
> 6.1500000000 0.0000000000 0.0000000000
>
> 0.0000000000 6.1500000000 0.0000000000
>
> 0.0000000000 0.0000000000 6.1500000000
>
> Mn S
>
> 4 8
>
> Direct
>
> 0.000000000  0.000000000  0.000000000
>
> 0.500000000  0.500000000  0.000000000
>
> 0.000000000  0.500000000  0.500000000
>
> 0.500000000  0.000000000  0.500000000
>
> 0.600000000  0.600000000  0.600000000
>
> 0.400000000  0.400000000  0.400000000
>
> 0.900000000  0.400000000  0.100000000
>
> 0.100000000  0.600000000  0.900000000
>
> 0.400000000  0.100000000  0.900000000
>
> 0.600000000  0.900000000  0.100000000
>
> 0.100000000  0.900000000  0.400000000
>
> 0.900000000  0.100000000  0.600000000
>
>
>
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-- 
Atsushi Togo