optimize.)
Thank you again.
Best,
Ziming Fang.
在2017-11-10，Lorenzo Paulatto <paul...@gmail.com>写道:
-原始邮件-
发件人： Lorenzo Paulatto <paul...@gmail.com>
发件时间: 2017年11月10日 星期五
写道: [pw_forum@pwscf.org]
主题： Re: [Pw_forum] Pseudopotential in calculation of interatomic force
c
On 10/11/17 05:38, 方子明 wrote:
> Does this
> mean PAW can not be used as the pseudopotential to calculate IFC?
There is no reason for which a PAW pseudopotential cannot be used in a
supercell. If your calculation does not converge, the reason is elsewhere.
> If
> not, how can I achieve the conv
Dear Experts,
I have calculated the IFC for a supercell of a bulk. However, when I chose the
PAW pseudopotential, it appears that no convergence has been achieved. While
for USPP, the convergence can be achieved. Does this mean PAW can not be used
as the pseudopotential to calculate IFC? If not,
