On Thu, Nov 8, 2018 at 2:16 PM LEUNG Clarence <liangxy...@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-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> > 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> > 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> 代表 Paolo > Giannozzi <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> 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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > users mailing list > users@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 > > _______________________________________________ > users mailing list > users@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
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