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" <[email protected]>
发送时间:2020-03-21 23:33:14 (星期六)
收件人: "Quantum ESPRESSO users Forum" <[email protected]>
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 <[email protected]> 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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