<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style><div><font size="2" face="Arial"><font color="#222222">Hi, </font>Fabrizio</font></div><div><font size="2" face="Arial"><br></font></div><div><span style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(34, 34, 34);"><font face="Arial" size="2">I found the following information in the link you provided,</font></span></div><div><span style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(34, 34, 34);"><font face="Arial" size="2"><br></font></span></div><div><font face="Arial" size="2" color="#0000ff"><i><span style="box-sizing: border-box; margin: 0px; padding: 0px;">MGGA_C_M06</span> (id=235): Minnesota M06 correlation functional</i></font></div><div><span style="color: rgb(34, 34, 34);"><font face="Arial" size="2"><br></font></span></div><div><font face="Arial" size="2"><span style="color: rgb(34, 34, 34);">However, the calculation does work when I use input_dft="</span><span style="color: rgb(34, 34, 34);">MGGA_C_M06</span><span style="color: rgb(34, 34, 34);">" or input_dft="id=235"</span></font></div><div><span style="color: rgb(34, 34, 34);"><font face="Arial" size="2"><br></font></span></div><div><font face="Arial" size="2"><span style="color: rgb(34, 34, 34);">In the user guide, I also found the following description, but where I can find the index notation like "</span><i style="white-space: pre-wrap;">XC-000I-000I-101L-130L-000I-000I</i><span style="color: rgb(34, 34, 34);">" for M06 functional?</span></font></div><div><span style="color: rgb(34, 34, 34);"><font face="Arial" size="2"><br></font></span></div><div><font style="line-height: 23.8px;" face="Arial" size="2"><i>"In order to use <tt>libxc</tt> functionals, you can enforce them from input by including the <tt>input_dft</tt> string in the <tt>system</tt> namelist. Starting from v7.0 of Q<small>UANTUM </small>ESPRESSO the only allowed notation for DFTs that include Libxc terms is the index one. For example, to use the <tt>libxc</tt> version of the PBE functional (both exchange and correlation):</i></font><pre style="line-height: 23.8px;"><font style="line-height: 23.8px;" face="Arial" size="2"><i>input_dft = `XC-000I-000I-101L-130L-000I-000I'
</i></font></pre><font style="line-height: 23.8px;"><i style=""><font size="2"><font face="Arial">The letters I or L next to each ID stand for Internal and <tt style="">libxc</tt></font><font face="Arial" style="">. This is equivalent to the old full-name notation:</font></font></i></font></div><div><font style="line-height: 23.8px;"><i style=""><font size="2"><font face="Arial" style=""><br></font></font></i></font></div><div><font style="line-height: 23.8px;"><i style=""><font size="2"><font face="Arial" style="">Best</font></font></i></font></div><div><hr align="left" style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;"><div style="font-size:14px;font-family:Verdana;color:#000;"><p><font face="Arial" size="1">Jibiao Li</font></p><p><font face="Arial" size="1">Department of Materials Science and Engineering</font></p><p><font face="Arial" size="1">Yangtze Normal University</font></p><p><font face="Arial" size="1">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p><p><font face="Arial" size="1"></font></p><p><font face="Arial" size="1">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000"><font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p><p><font face="Arial" size="1">Web of Science Research ID: <span style="border: 1px none windowtext; padding: 0px;"><a href="https://publons.com/researcher/2283103/jibiao-li/" target="_blank" title="https://publons.com/researcher/2283103/jibiao-li/" style="">F-1905-2016</a></span></font></p><p><font face="Arial" size="2" style="font-family: Arial; font-size: small; margin: 0px; padding: 0px; border: 0px; outline-style: initial; outline-width: 0px; font-variant-numeric: inherit; font-variant-east-asian: inherit; font-stretch: inherit; line-height: inherit; vertical-align: top; -webkit-font-smoothing: antialiased; white-space: normal; color: rgb(0, 0, 0) !important;"><font face="Arial"><font face="Arial"><span style="font-style: inherit; font-variant: inherit; font-weight: inherit; font-stretch: inherit; line-height: inherit; margin: 0px; padding: 0px; border: 0px; outline: 0px; vertical-align: top; -webkit-font-smoothing: antialiased;"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank"></a></span></font></font></font><br></p></div></div><div> </div><div style="position: relative;"><div><br></div><div><br></div><div style="font-size: 12px;font-family: Arial Narrow;padding:2px 0 2px 0;">------------------ Original ------------------</div><div style="font-size: 12px;background:#efefef;padding:8px;"><div><b>From:</b> "Quantum ESPRESSO users Forum" <faferrar@sissa.it>;</div><div><b>Date:</b> Mon, Dec 12, 2022 04:55 PM</div><div><b>To:</b> "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;<wbr></div><div></div><div><b>Subject:</b> Re: [QE-users] Run error of M06 exchange with libxc 4.3.4</div></div><div><br></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Dear Jibiao,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">I stress the following lines from the user guide:</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><font face="Times New Roman"><i><span style="font-size:medium" class="ContentPasted0">The
complete list of </span><tt class="ContentPasted0">libxc</tt><span style="font-size:medium" class="ContentPasted0"> functionals (and their IDs) is available at:</span></i></font>
<pre><font face="Times New Roman"><i class="ContentPasted0">https://www.tddft.org/programs/libxc/functionals/
</i></font></pre>
So you can find there the IDs to put in the index notation.</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Cheers,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">Fabrizio<br>
</span></div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Jibiao Li <jibiaoli@foxmail.com><br>
<b>Sent:</b> Friday, December 9, 2022 12:25 AM<br>
<b>To:</b> users <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Run error of M06 exchange with libxc 4.3.4</font>
<div> </div>
</div>
<div>
<div><span style=" ;; font-size:medium ">Dear All,</span></div>
<div><span style=" ;; font-size:medium "><br>
</span></div>
<div><span style=" ;; font-size:medium ">In the user guide, I found the following information, but where can I get the index notation for M06 exchange included in libxc?</span></div>
<div><span style=" ;; font-size:medium "><br>
</span></div>
<div><font face="Times New Roman"><i><span style="font-size:medium">"In order to use </span><tt>libxc</tt><span style="font-size:medium"> functionals, you can enforce them from input by including the </span><tt>input_dft</tt><span style="font-size:medium"> string
in the </span><tt>system</tt><span style="font-size:medium"> namelist. Starting from v7.0 of Q</span><small style="">UANTUM </small><span style="font-size:medium">ESPRESSO the only allowed notation for DFTs that include Libxc terms is the index one. For example,
to use the </span><tt>libxc</tt><span style="font-size:medium"> version of the PBE functional (both exchange and correlation):</span></i></font>
<pre><font face="Times New Roman"><i>input_dft = `XC-000I-000I-101L-130L-000I-000I'
</i></font></pre>
<font face="Times New Roman"><i><span style="font-size:medium">The letters I or L next to each ID stand for Internal and </span><tt>libxc</tt><span style="font-size:medium">. This is equivalent to the old full-name notation:</span></i></font>
<pre><font face="Times New Roman"><i>input_dft = `gga_x_pbe gga_c_pbe' ***OLD***
</i></font></pre>
<font face="Times New Roman"><i><span style="font-size:medium">The order must be the usual one, namely LDA exchange, LDA correlation, GGA exchange, GGA correlation, MGGA exchange, MGGA correlation. </span><tt>libxc</tt><span style="font-size:medium"> exchange+correlation
functionals can be put in the exchange or in the correlation slot with no difference.</span><br style="font-size:medium">
<span style="font-size:medium">The reason why the full-name notation has been disabled is to eliminate the risk of overlaps among different names (occurring especially when combinations of internal and </span><tt>libxc</tt><span style="font-size:medium"> DFTs
are used).</span><br style="font-size:medium">
<span style="font-size:medium">The complete list of </span><tt>libxc</tt><span style="font-size:medium"> functionals (and their IDs) is available at:</span></i></font>
<pre><font face="Times New Roman"><i>https://www.tddft.org/programs/libxc/functionals/
</i></font></pre>
<font face="Times New Roman"><i><span style="font-size:medium">Combinations of Q</span><small style="">UANTUM </small><span style="font-size:medium">ESPRESSO and </span><tt>libxc</tt><span style="font-size:medium"> functionals are allowed in </span><tt>PW</tt><span style="font-size:medium">,
but some attention has to be paid to their reciprocal compatibility (see section below).</span><br style="font-size:medium">
<span style="font-size:medium">For example, the internal exchange term of PBE together with the correlation term of PBE in </span><tt>libxc</tt><span style="font-size:medium"> is obtained by:</span></i></font>
<pre><font face="Times New Roman"><i>input_dft = `XC-001I-000I-003L-130L-000I-000I'
</i></font></pre>
<span style="font-size:medium"><font face="Times New Roman"><i>which corresponds to the old:</i></font></span>
<pre><font face="Times New Roman"><i>input_dft = `sla pbx gga_c_pbe' ***OLD***
</i></font></pre>
<font face="Times New Roman"><i><span style="font-size:medium">Note that when using GGA internal functionals you must always specify the LDA term too, while it is not the case for the </span><tt>libxc</tt><span style="font-size:medium"> ones.</span><br style="font-size:medium">
<span style="font-size:medium">Abbreviations are allowed when zero tails are present. The above example is still valid by putting:</span></i></font>
<pre><font face="Times New Roman"><i>input_dft = `XC-001I-000I-003L-130L'
</i></font></pre>
<font face="Times New Roman"><i><span style="font-size:medium">since no MGGA terms are present.</span><br style="font-size:medium">
<span style="font-size:medium">Non-local terms can be included by just adding their name after the index notation, for example:</span></i></font>
<pre><font face="Times New Roman"><i>input_dft=`XC-001i-004i-013i-vdw2'</i></font>"</pre>
<pre><span style="font-family:Arial; font-size:small"><br></span></pre>
<pre><span style="font-family:Arial; font-size:small">Best</span></pre>
</div>
<div>
<hr align="left" style="margin:0 0 10px 0; border:0; border-bottom:1px solid #E4E5E6; height:0; line-height:0; font-size:0; padding:20px 0 0 0; width:50px">
<div style="font-size:14px; font-family:Verdana; color:#000">
<p><font face="Arial" size="1">Jibiao Li</font></p>
<p><font face="Arial" size="1">Department of Materials Science and Engineering</font></p>
<p><font face="Arial" size="1">Yangtze Normal University</font></p>
<p><font face="Arial" size="1">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p>
<p><font face="Arial" size="1"></font></p>
<p><font face="Arial" size="1">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000">
<font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p>
<p><font face="Arial" size="1">Web of Science Research ID: <span style="border:1px none windowtext; padding:0px">
<a href="https://publons.com/researcher/2283103/jibiao-li/" target="_blank" title="https://publons.com/researcher/2283103/jibiao-li/" style="">F-1905-2016</a></span></font></p>
<p><font face="Arial" size="2" style="font-family:Arial; font-size:small; margin:0px; padding:0px; border:0px; outline-style:initial; outline-width:0px; font-variant-numeric:inherit; font-variant-east-asian:inherit; font-stretch:inherit; line-height:inherit; vertical-align:top; white-space:normal; color:rgb(0,0,0)!important"><font face="Arial"><font face="Arial"><span style="font-style:inherit; font-variant:inherit; font-weight:inherit; font-stretch:inherit; line-height:inherit; margin:0px; padding:0px; border:0px; outline:0px; vertical-align:top"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank"></a></span></font></font></font><br>
</p>
</div>
</div>
<div> </div>
</div></div>