<div dir="ltr"><div dir="ltr">On Thu, Nov 8, 2018 at 2:16 PM LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com">liangxy123@hotmail.com</a>> wrote:<div class="gmail_quote"><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
</div>BTW, what is the difference between Version 4 and Version 6, both is DFT-D3 with BJ damping.</div></blockquote><div><br></div><div>one is "D3" and one is "D3M", the M standing for "Modified". Please see here: <br></div><div> <a href="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/man.pdf">https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/man.pdf</a></div><div>and in dft_d3/core.f90</div><div><br></div><div>Paolo<br></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
LIANG Xiongyi</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-7322696916576260418divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>发件人:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> 代表 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>发送时间:</b> 2018年11月8日 20:57<br>
<b>收件人:</b> Quantum Espresso users Forum<br>
<b>主题:</b> Re: [QE-users] 答复: DFT-D3 in QE6.3</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div dir="ltr">Should be like this:</div>
<div dir="ltr"> Version=2 is the original Grimme-D2 parametrization<br>
Version=3 is Grimme-D3 (zero damping) <br>
Version=4 is Grimme-D3 (BJ damping) <br>
Version=5 is Grimme-D3M (zero damping) <br>
Version=6 is Grimme-D3M (BJ damping)<br>
</div>
<div>Paolo<br>
</div>
</div>
<br>
<div class="gmail-m_-7322696916576260418x_gmail_quote">
<div dir="ltr">On Thu, Nov 8, 2018 at 1:35 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail-m_-7322696916576260418x_gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>At a quick glance, dftd3_version=6 should do the job. No warranty.</div>
<div>Paolo<br>
</div>
</div>
<br>
<div class="gmail-m_-7322696916576260418x_gmail_quote">
<div dir="ltr">On Tue, Nov 6, 2018 at 2:52 PM LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com" target="_blank">liangxy123@hotmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail-m_-7322696916576260418x_gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Dear Paolo,</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Can the BJ-damping be used in QE6.3? if yes, what is the command in the input file?</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
LIANG Xiongyi</div>
<hr style="display:inline-block;width:98%">
<div id="gmail-m_-7322696916576260418x_m_-2063762530509173522m_2267148355527221423divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>发件人:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>>
代表 Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>发送时间:</b> 2018年11月6日 21:44<br>
<b>收件人:</b> Quantum Espresso users Forum<br>
<b>主题:</b> Re: [QE-users] DFT-D3 in QE6.3</font>
<div> </div>
</div>
<div>
<div dir="auto">
<div>Please see file README in the dft-d3/ subdirectory. </div>
<div dir="auto"><br>
</div>
<div dir="auto">Paolo<br>
<br>
<div class="gmail-m_-7322696916576260418x_m_-2063762530509173522m_2267148355527221423x_gmail_quote" dir="auto">
<div dir="ltr">Il mar 6 nov 2018 14:01 LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com" target="_blank">liangxy123@hotmail.com</a>> ha scritto:<br>
</div>
<blockquote class="gmail-m_-7322696916576260418x_m_-2063762530509173522m_2267148355527221423x_gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Dear UE users,</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Could you please tell me the reference of DFT-D3 in QE6.3?</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Thanks.</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
LIANG Xiongyi</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
PhD candidate</div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
CItyu</div>
</div>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" rel="noreferrer" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr" class="gmail-m_-7322696916576260418x_m_-2063762530509173522gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr" class="gmail-m_-7322696916576260418x_gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div></div>