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-boun...@lists.quantum-espresso.org> 代表 Paolo Giannozzi
<p.gianno...@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.gianno...@gmail.com<mailto:p.gianno...@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
<liangxy...@hotmail.com<mailto:liangxy...@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-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>>
代表 Paolo Giannozzi <p.gianno...@gmail.com<mailto:p.gianno...@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
<liangxy...@hotmail.com<mailto:liangxy...@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
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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
--
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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