Re: [Phonopy-users] Question about partial phonon density of SQS

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

Hi,

You can try WRITE_MESH = .FALSE.
https://phonopy.github.io/phonopy/setting-tags.html#write-mesh
If this doesn't work, the pdos has to be calculated q-point by
q-point, which is not implemented, but possible.

Togo

On Sun, Oct 24, 2021 at 9:11 PM HU Chenhui <che...@my...> wrote:
>
> Dear phonopy-users,
>
>           I creat a 2x2x2 SQS for FCC binary alloy A3B1 (total 32 atoms), and now i want to get the partial DOS from each elements, i try to set tag PDOS = 1 2……24，25……32, but  it requires too much RAM more than 600GB, what can i do to get the  partial-DOS ?
>
> Best Regards,
> Chenhui HU
> City University of HongKong
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-- 
Atsushi Togo