Re: [Phonopy-users] FORCE_SETS could not be created.

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

Hi,

I guess it is due to IBRION=8. I recommend you to discuss with your
colleagues or supervisors about INCAR.

Togo


On Mon, Jun 19, 2023 at 12:31 PM 李爽 <shu...@tj...> wrote:
>
> Hello, I have a problem using VASP and phonopy to calculate phonon related properties. I used DFPT method to calculate phonon dispersion. I want to generate FORCE_SETS file by using phonopy, but I failed. The error message shows that the number of files to be read don’t match to the number of displacements. There are 54 displacements in phonopy_disp.yaml file.  However,  there are only one set of “Force” in vasrun.xml file.
>
> The INCAR file for the DFPT calculations in VASP  as follows
>
> SYSTEM=C-N-Au1
> PREC=High
> ISTART=0
> ICHARG=2
> NELM=60
> NELMIN=8
> NELMDL=-3
> EDIFF=1E-9
> ENCUT=500
> ISIF = 2
> ISPIN=2
> NSW=1
> POTIM =0.5
> IALGO=38
> ADDGRID=True
> LREAL=.F.
> LMAXMIX=4
> IBRION=8
> EDIFFG=-1E-8
> ISMEAR=1
> SIGMA=0.01
> LWAVE=.FALSE.
> LCHARG=.FALSE.
> LSCALAPACK =.FALSE.
>
> I have no idea about how to deal with the problem. I am wondering if the DFPT method can’t provide the force set information for each displacement. I really appreciate your reply.
>
>
>
> 李爽
> shu...@tj...
> 签名由 网易灵犀办公 定制
>
>
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-- 
Atsushi Togo