[QE-users] fundamental questions about force convergence criterion

[ykhuang at dicp.ac.cn]

Thank you, Paolo. I will read that :)


-----原始邮件-----
发件人:"Paolo Giannozzi" <p.giannozzi at gmail.com>
发送时间:2020-06-06 23:38:30 (星期六)
收件人: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
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主题: Re: [QE-users] fundamental questions about force convergence criterion


On Sat, Jun 6, 2020 at 5:18 PM <ykhuang at dicp.ac.cn> wrote:


    1. What do two lines below "Forces acting on atoms..." mean?


they are exactly what it is printed on output: "Forces acting on atoms"


I tried to add all "contribution" terms (from non-local to dispersion) of one atom together but found not to equal to 0.00001085.


there might be some contribution that is not printed on output. Those that are printed are the main contributions. You find all of them in PW/src/forces.f90. It is quite readable because there is a separate routine for each contribution


Paolo



--

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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