[Pw_forum] Pseudopotential in calculation of interatomic force constants.

[方子明]

Dear expert,
Thank you so much for helping me.
But can you tell me why many imaginary frequencies appears in my Gamma point calculation? And how to remove these imaginary frequencies?
These are my scf.in file, ph.in file and ph.out file. (I just use the experimental crystal parameters and do not optimize.)

Thank you again.
Best,
Ziming Fang.









在2017-11-10，Lorenzo Paulatto <paulatz at gmail.com>写道:
-----原始邮件-----
发件人： Lorenzo Paulatto <paulatz at gmail.com>
发件时间: 2017年11月10日 星期五
写道: [pw_forum at pwscf.org]
主题： Re: [Pw_forum] Pseudopotential in calculation of interatomic force constants.

在 2017-11-10 20:30:26，Lorenzo Paulatto <paulatz at gmail.com> 写道：

Thank you so much for helping me. But can you tell me why many imaginary frequencies appears in my Gamma point calculation? And how to remove these imaginary frequencies? These are my scf.in file, ph.in file and ph.out file. (I just use the experimental crystal parameters and do not optimize.)




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