Re: [Phonopy-users] Create FORCE_SETS

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

Hi,

As Manish Kumar wrote, we don't see what you did clearly.
You can use VASP-DFPT result or usual VASP force calculations, which
corresponds to finite displacement approach. If you consider phono3py
for use, I recommend the later approach to be consistent. One more
note, if you use the later case, the option you need to create
FORCE_SETS is not '--f' (double-dash) but '-f' (one dash).

Then for the installation of phono3py, it is not recommended to mix up
conda and pip. I recommend to follow this instruction for your
installation,
https://atztogo.github.io/phono3py/install.html#installation-instruction-of-latest-development-version-of-phono3py
To use conda environment is important to isolate your python dependencies.

Togo

On Wed, Nov 20, 2019 at 1:49 PM Manish Kumar <man...@gm...> wrote:
>
> Dear Researcher,
> Vaspdfpt (copying SPOSCAR to POSCAR) will produce FORCE_CONSTANTS.
>
> To produce force set, you have to run all generated poscars in different folders. INCAR is different from vaspdfpt. Example is provided in the website.
>
> On Wed, Nov 20, 2019, 8:32 AM 仲村優華 <yuk...@gm...> wrote:
>>
>> Dear Phonopy Users,
>>
>> I started to use phonopy for reserch characteristics of thermoelectric materials.
>>
>> I have difficulty of creating FORCE_SETS with use of VASP output.
>> * Example/NaCl-VASPdfpt goes successfully.
>>
>> To obtain supercells(2×2×2)
>> % phonopy -d --dim="2 2 2"
>> The output is a file named "phonopy_disp.yaml".
>>
>> Then,I tried 2 ways to obtain FORCE_SETS.
>> 1)% phonopy --f vasprun.xml
>>   or
>>   % phonopy --fc vasprun.xml
>>   shows the error as below:
>>   "Number of files to be read(1) don't match to number of displacements(8) in phonopy_disp.yaml"
>>
>> 2)To rename SPOCAR POSCAR
>>   % phonopy --f vasprun.xml
>>   shows the error as below:
>>   "vasprun.xml does not contain necessary information"
>>
>> I ran through archived email and pages such as "VASP-DFPT & phonopy calculation".
>> I'm afraid I may overlook information,though I am stuck.
>>
>> Should I edit a file? Or did I input a wrong command?
>> If there are any other particular points, please point them out.
>>
>> ****
>> Eventually I would like to calculate their Grüneisen parameter and lattice thermal conductivity.
>> So I must use phono3py.
>> However,I've been also having trouble with its install.
>> As Prof.Togo already mentioned, the better way to install phono3py is via conda.
>> But I installed other packages via pip,which often seems to conflict with conda.
>> So first I am going to complete calculations with phonopy,then to install phono3py.
>> ****
>>
>> Best Regards,
>> Yuka Nakamura
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>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...