[Phonopy-users] Create FORCE_SETS

[仲村優華 <yuk...@gm...>]

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