[QE-users] How I can fix some atoms in phonon calculation?

[Rita Maji]

Hi,
You can follow this link
https://lists.quantum-espresso.org/pipermail/users/2019-February/042098.html

Thanks,
Rita
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Rita Maji
Research scholar
School of Physical Sciences
National Institute of Science Education and Research
Bhubaneswar, 752050
Odisha, India


On Sat, Mar 21, 2020 at 1:17 PM <ykhuang at dicp.ac.cn> wrote:

> Greetings, QE users,
> Recently I plan to perform absorption free energy calculation and
> frequency analysis on CO molecule that absorbed on slab.
> However, there're 80 atoms in total (including slab atoms), which means a
> quite large calculation comparing to examples provided. The vibration
> information of slab is unnecessary, but it will take quite long time to
> finish the whole process.
> I remember that in VASP, frequency calculation can run with some atom
> fixed. I have read the input description of ph.x but failed to find command
> lines about how to fix some atoms.
> Could someone give me some suggestions on how I can fix some atoms in
> phonon calculation, or, how I can simplify the calculation?
>
> Any suggestion will be appreciated.
>
> Yike Huang, PhD candidate.
> Dalian Institute of Chemical Physics.
>
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