Re: [Phonopy-users] phonon spectrum unit in phonopy

[Eugene <rog...@ho...>]

Hi,

use --factor option for units you want. The factor to THz for different 
codes can be found in documentation

https://phonopy.github.io/phonopy/interfaces.html#default-unit-conversion-factor-of-phonon-frequency-to-thz

Then multiply the value by factor THz_to_cm-1 which equivalent to 
33.356410 then pass the number to phonopy by --factor option.

For example in case of vasp: 15.633302 * 33.356410 = 521.470831165820

Best,
Eugene

On 3/8/23 13:55, 胡 阳 wrote:
>
> Hi,
>
> Thank you for your reply! I’m a new user. I just follow the examples 
> from the website and try to calculate others. Could you please tell 
> me, how to specify the unit in phonopy? Should I set up it in the 
> band.conf document? Because I don’t know the unit of this frequency is 
> cm-1 or THz right now.
>
> Have a nice day!
>
> Best Regards
>
> Y
>
> *发件人**: *Atsushi Togo <atz...@gm...>
> *答复**: *"pho...@li..." 
> <pho...@li...>
> *日期**: *2023年3月8日星期三03:23
> *收件人**: *"pho...@li..." 
> <pho...@li...>
> *主题**: *Re: [Phonopy-users] phonon spectrum unit in phonopy
>
> Hi,
>
> Because you can decide it.
>
> Togo
>
> On Tue, Mar 7, 2023 at 11:25 PM 胡 阳<hy...@ho...> wrote:
>
>     Dear Phonopy users,
>
>     Hello! I have a question about the phonon spectrum from phonopy.
>     Why there is no unit in my phonon spectrum?
>
>     Thank you very much and have a nice day!
>
>     Best Regards
>
>     Y
>
>
>     _______________________________________________
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>
> -- 
>
> Atsushi Togo
>
>
>
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