[QE-users] 答复: 答复: DFT-D3 in QE6.3

[Paolo Giannozzi]

On Thu, Nov 8, 2018 at 2:16 PM LEUNG Clarence <liangxy123 at hotmail.com>
wrote:


> BTW, what is the difference between Version 4 and Version 6, both is
> DFT-D3 with BJ damping.
>

one is "D3" and one is "D3M", the M standing for "Modified". Please see
here:

https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/man.pdf
and in dft_d3/core.f90

Paolo


> 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>
> 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>
> 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> 代表 Paolo
> Giannozzi <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> 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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-- 
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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