Re: [Phonopy-users] G-AFM structure irreps

[Temuujin B. <fox...@gm...>]

Excuse me Togo-san, do you need input files to run calculation with VASP or
do you need the vasprun.xml which contains force constant and POSCAR file?

Best,
Temuujin

On Mon, Oct 16, 2017 at 4:39 PM, Atsushi Togo <atz...@gm...> wrote:

> I need all files to reproduce your report.
>
> Togo
>
> On Tue, Oct 17, 2017 at 5:12 AM, Temuujin Bayaraa <fox...@gm...>
> wrote:
> > Hi Togo-san,
> >
> > I am using the latest version 1.11.14.1. Which input files would you
> like to
> > get? I am using VASP.
> >
> > Best,
> > Temuujin
> >
> > On Fri, Oct 13, 2017 at 7:24 PM, Atsushi Togo <atz...@gm...>
> wrote:
> >>
> >> Hi,
> >>
> >> Which version of phonopy do you use?
> >> It can be a bug. Could you send your input files to me if you don't
> mind?
> >>
> >> Togo
> >>
> >> On Sat, Oct 14, 2017 at 4:26 AM, Temuujin Bayaraa <
> fox...@gm...>
> >> wrote:
> >> > Hello Togo-san,
> >> >
> >> > I am trying to find symmetry (irreducible representation) of my
> phonons
> >> > using phonopy and i have G-type AFM structure which i have 20 atoms
> >> > primitive cell to make it G-type AFM. When i run phonopy, it does not
> >> > identify the 20 atoms cell as primitive and requires me to change
> >> > primitive
> >> > axis. I have tried using magmom tag but i am getting this error:
> >> >
> >> > Traceback (most recent call last):
> >> >   File "D:\Anaconda\Scripts\phonopy-script.py", line 1068, in
> <module>
> >> >     degeneracy_tolerance=settings.get_irreps_tolerance()):
> >> >   File "D:\Anaconda\lib\site-packages\phonopy\api_phonopy.py", line
> >> > 1200, in
> >> > set_irreps
> >> >     return self._irreps.run()
> >> >   File "D:\Anaconda\lib\site-packages\phonopy\phonon\irreps.py", line
> >> > 1072,
> >> > in run
> >> >     if not self._is_primitive_cell():
> >> >   File "D:\Anaconda\lib\site-packages\phonopy\phonon\irreps.py", line
> >> > 1349,
> >> > in _is_primitive_cell
> >> >     for r in self._symmetry_dataset['rotations']:
> >> > TypeError: 'NoneType' object is not subscriptable
> >> >
> >> > How should i approach this problem?
> >> >
> >> > Thanks in advance,
> >> >
> >> > Best,
> >> > Temuujin Bayaraa
> >> > Graduate student
> >> > University of Arkansas
> >> >
> >> >
> >> > ------------------------------------------------------------
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> >> >
> >>
> >>
> >>
> >> --
> >> Atsushi Togo
> >> Elements Strategy Initiative for Structural Materials, Kyoto university
> >> E-mail: atz...@gm...
> >>
> >>
> >> ------------------------------------------------------------
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> >
> >
> >
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>
>
>
> --
> Atsushi Togo
> Elements Strategy Initiative for Structural Materials, Kyoto university
> E-mail: atz...@gm...
>
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