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

[ykhuang at dicp.ac.cn]

Thanks, Paolo and Rita,


My problem has been solved totally.
In the past I thought the two kinds of keywords {start_irr, last_irr}, {nat_todo} are equivalent, but I was wrong. Thank you two for offering me so helpful information, also the useful mailing list (which I forgot to check before, really sorry:( ). Also I find it's hard to run DFPT+U in my 80-atom system because it is quite expensive and program will stop without any information, which confused me for hours.
Finally I think I should apologize for my late reply, I just want to finish the whole phonon calculation and check if there is any other relating problems.


Best regards!


Yike Huang, PhD candidate.
Dalian Institute of Chemical Physics.


-----原始邮件-----
发件人:"Paolo Giannozzi" <p.giannozzi at gmail.com>
发送时间:2020-03-21 23:33:14 (星期六)
收件人: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
抄送:
主题: Re: [QE-users] How I can fix some atoms in phonon calculation?


Please see this thread (point 2 of the first message):

   https://lists.quantum-espresso.org/pipermail/users/2020-March/044177.html


Paolo



On Sat, Mar 21, 2020 at 1:16 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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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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