<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Hello,</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
'VDW1' is a Van-der-Waals contribution only, in order to get a consistent dft you should also add the LDA/GGA terms, for example 'sla+pw+revx+vdw1'.</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Regarding the energy graph, I would try a smaller convergence threshold (conv_thr) first.</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Cheers,</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Fabrizio</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
CNR-IOM</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 Buckova, Nina <nina.buckova@tuwien.ac.at><br>
<b>Sent:</b> Tuesday, May 28, 2024 2:18 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] vdW nonlocal term</font>
<div> </div>
</div>
<style type="text/css" style="display:none">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
<div dir="ltr">
<div id="x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt; color:#000000; font-family:Calibri,Helvetica,sans-serif">
<p>Dear all,</p>
<p><br>
</p>
<p><span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><span style="color:rgb(13,13,13); font-family:ui-sans-serif,-apple-system,system-ui,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,Helvetica,"Apple Color Emoji",Arial,"Segoe UI Emoji","Segoe UI Symbol"; font-size:16px">I
would like to carry out some SCF calculations using the vdW-df-cx density functional with Quantum Espresso and analyze the contributions of the semi-local part of the functional (the "sla+pw+cx13" part) and the nonlocal vdW term ("vdW1") separately. However,
while I can run SCF calculations using "input_dft = 'sla+pw+cx13'" without any problem, the calculation using the nonlocal term only ("input_dft = 'vdW1'") results in the following error:</span><br>
<br>
</p>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine set_dft_from_name (1):</div>
<div> VDW1: strange dft, please check</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div><span style="color:rgb(13,13,13); font-family:ui-sans-serif,-apple-system,system-ui,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,Helvetica,"Apple Color Emoji",Arial,"Segoe UI Emoji","Segoe UI Symbol"; font-size:16px">I also considered and
tried calculating the nonlocal term by simply carrying out an SCF calculation using the full vdW-df-cx functional and then subtracting the XC energy obtained for the semi-local part of the functional from the XC energy of the full vdW-df-cx functional (full
vdW functional XC energy - "sla+pw+cx13" only XC energy). However, this results in a nonlocal contribution that looks strange. As an illustration of this, I attach a plot showing the nonlocal term calculated by the approach described above. The system for
which I calculated it consisted of two water molecules placed at various distances from each other (expressed by the scaling factor). I compared the nonlocal part obtained by Quantum Espresso to that obtained using VASP (it's the "<span>Total vdW correction
in eV</span>" which is printed out automatically in the vasp.out file). While the VASP nonlocal correction part decreases smoothly with the decreasing distance between the water molecules, the nonlocal term from Quantum Espresso decreases less smoothly and
much less. This suggests that it is probably not correct to calculate the nonlocal vdW term by the method described above.</span><br>
<span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"></span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><br>
</span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><img size="32456" id="x_img694704" tabindex="0" style="max-width:99.9%" data-outlook-trace="F:1|T:1" src="cid:cc045084-7643-42c2-9f99-f0216604dd7e"><br>
</span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><br>
</span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><br>
</span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><span style="color:rgb(13,13,13); font-family:ui-sans-serif,-apple-system,system-ui,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,Helvetica,"Apple Color Emoji",Arial,"Segoe UI Emoji","Segoe UI Symbol"; font-size:16px">Please,
is it possible to somehow calculate the vdW nonlocal term contribution only using Quantum Espresso?</span><br>
</span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><span style="color:rgb(13,13,13); font-family:ui-sans-serif,-apple-system,system-ui,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,Helvetica,"Apple Color Emoji",Arial,"Segoe UI Emoji","Segoe UI Symbol"; font-size:16px"><br>
</span></span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><span style="color:rgb(13,13,13); font-family:ui-sans-serif,-apple-system,system-ui,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,Helvetica,"Apple Color Emoji",Arial,"Segoe UI Emoji","Segoe UI Symbol"; font-size:16px">The
version of quantum espresso that I'm using is v.7.0. </span></span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><span style="color:rgb(13,13,13); font-family:ui-sans-serif,-apple-system,system-ui,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,Helvetica,"Apple Color Emoji",Arial,"Segoe UI Emoji","Segoe UI Symbol"; font-size:16px"><br>
</span></span></div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><span style="color:rgb(13,13,13); font-family:ui-sans-serif,-apple-system,system-ui,"Segoe UI",Roboto,Ubuntu,Cantarell,"Noto Sans",sans-serif,Helvetica,"Apple Color Emoji",Arial,"Segoe UI Emoji","Segoe UI Symbol"; font-size:16px">I
send you an example of an expresso.in file that I'm using as well:</span></span></div>
<br>
</span></span>
<p></p>
<p><span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"></p>
<div>&CONTROL</div>
<div> calculation = 'scf'</div>
<div> prefix = 'water_rpbe'</div>
<div> pseudo_dir = '/home/nbuckova/sys_admin/qe_pseudo/oncv'</div>
<div>/</div>
<div>&SYSTEM</div>
<div> ibrav = 0</div>
<div> ecutwfc = 110</div>
<div> occupations = 'smearing'</div>
<div> degauss = 0.05</div>
<div> smearing = 'gaussian'</div>
<div> nspin = 1</div>
<div> input_dft = 'vdw-df-cx'</div>
<div> ntyp = 2</div>
<div> nat = 6</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> electron_maxstep = 300</div>
<div> conv_thr = 1e-06</div>
<div> diagonalization = 'cg'</div>
<div>/</div>
<div>&IONS</div>
<div>/</div>
<div>&CELL</div>
<div>/</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div>H 1.008 H_ONCV_PBE-1.2.upf</div>
<div>O 15.999 O_ONCV_PBE-1.2.upf</div>
<div><br>
</div>
<div>K_POINTS automatic</div>
<div>1 1 1 0 0 0</div>
<div><br>
</div>
<div>CELL_PARAMETERS angstrom</div>
<div>23.46658708700000 0.00000000000000 0.00000000000000</div>
<div>0.00000000000000 21.29507073200000 0.00000000000000</div>
<div>0.00000000000000 0.00000000000000 21.51152688400000</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS angstrom</div>
<div>H 10.0000000000 11.2950707320 10.7329347260</div>
<div>H 11.2797142860 10.4904164460 10.7496424390</div>
<div>H 13.4665870870 10.0378329090 11.5115268840</div>
<div>H 13.4622297890 10.0000000000 10.0000000000</div>
<div>O 10.3199971700 10.3922346940 10.7543657020</div>
<div>O 13.0899654720 10.4762129750 10.7454025020</div>
<br>
</span></span>
<p></p>
<p><span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><br>
</span></span></p>
<p><span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">Thank you in advance for your help !</span></span></p>
<p><span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><br>
</span></span></p>
<p><span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">Best regards,</span></span></p>
<p><span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><br>
</span></span></p>
<p><span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">Nina Buckova, phD candidate, Vienna University of Technology</span></span></p>
<p><span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"><br>
</span></span></p>
</div>
</div>
</body>
</html>