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 <[email protected]> 代表 Paolo Giannozzi <[email protected]> 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 <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> 代表 Paolo Giannozzi <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> 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 [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing list [email protected]<mailto:[email protected]> 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
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