Re: [Phonopy-users] Phonopy_Crystal symmetry

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

Hi,

The FLEUR interface in phonopy is not written well.
I may try to fix it if you like, but I have really no idea about the
input and output file. There is one example of Al for Fluer interface,
but in fact parsing forces doesn't work. So if you are a FLEUR user
and willing to help fix it, please let me know.

Togo

On Thu, Feb 12, 2026 at 10:25 PM Atsushi Togo <atz...@gm...> wrote:
>
> 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
> >
> >
> >
> > _______________________________________________
> > Phonopy-users mailing list
> > Pho...@li...
> > https://lists.sourceforge.net/lists/listinfo/phonopy-users
>
>
>
> --
> Atsushi Togo



-- 
Atsushi Togo