[QE-users] 答复: 答复: DFT-D3 in QE6.3

[LEUNG Clarence]

Dear Paolo,

Thanks you very much for your reply.
BTW, what is the difference between Version 4 and Version 6, both is DFT-D3 with BJ damping.

LIANG Xiongyi
________________________________
发件人: users <users-bounces at lists.quantum-espresso.org> 代表 Paolo Giannozzi <p.giannozzi at gmail.com>
发送时间: 2018年11月8日 20:57
收件人: Quantum Espresso users Forum
主题: Re: [QE-users] 答复: DFT-D3 in QE6.3

Should be like this:
                  Version=2 is the original Grimme-D2 parametrization
                  Version=3 is Grimme-D3 (zero damping)
                  Version=4 is Grimme-D3 (BJ damping)
                  Version=5 is Grimme-D3M (zero damping)
                  Version=6 is Grimme-D3M (BJ damping)
Paolo

On Thu, Nov 8, 2018 at 1:35 PM Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:
At a quick glance, dftd3_version=6 should do the job. No warranty.
Paolo

On Tue, Nov 6, 2018 at 2:52 PM LEUNG Clarence <liangxy123 at hotmail.com<mailto:liangxy123 at hotmail.com>> wrote:
Dear Paolo,

Can the  BJ-damping be used in QE6.3? if yes, what is the command in the input file?

LIANG Xiongyi
________________________________
发件人: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> 代表 Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>>
发送时间: 2018年11月6日 21:44
收件人: Quantum Espresso users Forum
主题: Re: [QE-users] DFT-D3 in QE6.3

Please see file README in the dft-d3/ subdirectory.

Paolo

Il mar 6 nov 2018 14:01 LEUNG Clarence <liangxy123 at hotmail.com<mailto:liangxy123 at hotmail.com>> ha scritto:
Dear UE users,

Could you please tell me the reference of DFT-D3 in QE6.3?

Thanks.

LIANG Xiongyi
PhD candidate
CItyu
_______________________________________________
users mailing list
users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
users mailing list
users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users


--
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



--
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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181108/1a708aee/attachment.html>