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Hello,</div>
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this is a combination of dfts rarely used with QE and whose choice has been enabled fairly recently. However it should be possible to use it in PP runs too.<br>
For some reasons in PP runs such as dos.x, a functional with a VV10 term, when detected, is converted in its standard form (the one you see in the dos output) regardless the preceding terms. I will fix this soon, but in the meantime if you want to enable it,
you can add this temporary fix: in Modules/funct.f90 at line 844 replace this:</div>
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<span style="font-family:monospace" class="ContentPasted0"><span style="background-color: rgb(255, 255, 255);" class="ContentPasted0 ContentPasted1">shortname
</span><span style="color: rgb(255, 255, 84); background-color: rgb(255, 255, 255);" class="ContentPasted0 ContentPasted1">=</span><span style="background-color: rgb(255, 255, 255);" class="ContentPasted0 ContentPasted1"> 'RVV10'</span></span><br>
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with these two lines:</div>
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<span style="font-family:monospace" class="ContentPasted0"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">shortname
</span><span style="color: rgb(255, 255, 84); background-color: rgb(255, 255, 255);" class="ContentPasted0">=</span><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0"> xclib_get_dft_short()
</span><br class="ContentPasted0">
</span></div>
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<span style="font-family:monospace" class="ContentPasted0">shortname <span style="color: rgb(255, 255, 84); background-color: rgb(255, 255, 255);" class="ContentPasted0">
=</span><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">
</span><span style="font-weight: bold; color: rgb(84, 255, 255); background-color: rgb(255, 255, 255);" class="ContentPasted0">TRIM</span><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">(shortname)</span><span style="color: rgb(255, 255, 84); background-color: rgb(255, 255, 255);" class="ContentPasted0">//</span><span style="color: rgb(255, 84, 255); background-color: rgb(255, 255, 255);" class="ContentPasted0">'-'</span><span style="color: rgb(255, 255, 84); background-color: rgb(255, 255, 255);" class="ContentPasted0">//</span><span style="font-weight: bold; color: rgb(84, 255, 255); background-color: rgb(255, 255, 255);" class="ContentPasted0">TRIM</span><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">(nonlocc(</span><span style="color: rgb(255, 84, 255); background-color: rgb(255, 255, 255);" class="ContentPasted0">26</span><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="ContentPasted0">))</span><br class="ContentPasted0">
</span></div>
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<br>
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Best,</div>
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Fabrizio<br>
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<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 Jing Lian Ng <jinglian@utexas.edu><br>
<b>Sent:</b> Thursday, September 14, 2023 10:37 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] SCAN Functional not recognized in DOS.x</font>
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<div>
<div dir="ltr">Hello all,<br>
<div><br>
</div>
<div>I have compiled quantum espresso 7.1 with libxc and was able to perform SCF calculations with SCAN+RVV10. However, when I tried to plot DOS, only RVV10 functional was implemented. Below is the output file description of functional enforced in the SCF calculation
and DOS calculation. Is there any way to link DOS.x with LibXC functionals?</div>
<div><br>
</div>
<div>SCF output:</div>
<div> IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation= RVV10-SCAN<br>
( 0 0 0 0 26 5 0)<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
</div>
<div><br>
</div>
<div>##################################################</div>
<div>DOS output:</div>
<div> IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation= RVV10<br>
( 1 4 13 4 26 0 0)<br>
Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br>
</div>
<div>###################################################</div>
<div><br>
</div>
<div>Below is the SCF input file where I enforce input_dft:</div>
<div>&SYSTEM<br>
ntyp = 10<br>
nat = 32<br>
ibrav = 0<br>
ecutwfc = 90<br>
ecutrho = 360<br>
input_dft = 'rvv10-scan'<br>
occupations = 'smearing'<br>
degauss = 0.000735<br>
smearing = 'gaussian'<br>
nspin = 2</div>
<div> ...</div>
<div><br>
</div>
<div>Best,</div>
<div>Jing Lian Ng</div>
<div>2nd year graduate student at University of Texas, Austin</div>
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