Re: [Phonopy-users] Create FORCE_SETS

[仲村優華 <yuk...@gm...>]

>Prof.Kumar

Thank you for your advice.
According you said, I have already put POSCAR and POSCAR-001~POSCAR-008
into different folders
I renamed SPOCAR POCAR and edit INCAR  as follows.
--------------------------------
PREC = Accurate
ENCUT = 350
IBRION = -1
NELMIN = 5
EDIFF = 1.0e-08
ALGO = Fast
ISMEAR = 0; SIGMA = 0.05
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
GGA = PS
NPAR = 2
---------------------------------
Still,the error message is said
'Displacements were read from "phonopy_disp.yaml".
Number of files to be read (1) don't match to
the number of displacements (8) in phonopy_disp.yaml.
FORCE_SETS could not be created.'
I also tried another INCAR such as one provided in the website,though those
have the same results.
So I think it is not a cause.
I have to find the reason I can not calculate that.

Anyway,I appreciate your comment.

> Prof.Togo

Thank you for your comment.
I am sorry that I did not mention details.
I could not judge what I should explain.

Your referencears on github are always appreciated.
I'll change environment as you recommend.

2019年11月20日(水) 13:59 Atsushi Togo <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
> >> _______________________________________________
> >> Phonopy-users mailing list
> >> Pho...@li...
> >> https://lists.sourceforge.net/lists/listinfo/phonopy-users
> >
> > _______________________________________________
> > Phonopy-users mailing list
> > Pho...@li...
> > 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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