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

[胡 阳 <hy...@ho...>]

Hi Eugene,

Thank you for your help and have a nice day!

Best wish es
Y

发件人: Eugene <rog...@ho...>
答复: "pho...@li..." <pho...@li...>
日期: 2023年3月8日 星期三 12:04
收件人: "pho...@li..." <pho...@li...>
主题: Re: [Phonopy-users] phonon spectrum unit in phonopy


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...><mailto:atz...@gm...>
答复: "pho...@li..."<mailto:pho...@li...> <pho...@li...><mailto:pho...@li...>
日期: 2023年3月8日 星期三 03:23
收件人: "pho...@li..."<mailto:pho...@li...> <pho...@li...><mailto: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...<mailto: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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