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

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

Both.

Togo

On Tue, Oct 17, 2017 at 11:25 AM, Temuujin Bayaraa
<fox...@gm...> wrote:
> 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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>> >> > https://lists.sourceforge.net/lists/listinfo/phonopy-users
>> >> >
>> >>
>> >>
>> >>
>> >> --
>> >> 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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>
>
>
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>



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...