[QE-users] 答复: DFT-D3 in QE6.3

[Paolo Giannozzi]

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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