<div dir="ltr"><div dir="ltr">Dear Fabrizio<div><br></div><div>I reinstalled Libxc, following your suggestion to disable the Fermi-hole curvature. However, the convergence issue with the N2 molecule still persists.</div><div><br></div><div>Do you have any additional recommendations to resolve this problem?</div><div><br></div><div>Iván</div><div>Universidad Tecnológica de Pereira, Colombia.</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">El mié, 8 ene 2025 a las 7:40, Fabrizio Ferrari Ruffino (<<a href="mailto:faferrar@sissa.it">faferrar@sissa.it</a>>) escribió:<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 class="msg-4554183217637388674">
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Hello,</div>
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have you tried disabling the Fermi-hole curvature when compiling Libxc?</div>
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In some cases it is the source of convergence problems with Libxc metaGGA. You can disable it by adding the flag --disable-fhc when you configure Libxc before compiling.</div>
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Hope it helps,</div>
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Fabrizio</div>
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CNR-IOM</div>
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<div id="m_8234457607471748517divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Ivan Dario Arellano Ramirez <<a href="mailto:arellano@utp.edu.co" target="_blank">arellano@utp.edu.co</a>><br>
<b>Sent:</b> Saturday, January 4, 2025 6:48 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
<b>Subject:</b> [QE-users] Issues with SCAN functional for molecules</font>
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<div>Dear Quantum ESPRESSO Users,<br>
<br>
I am currently working on the calculation of formation energies for nitrides, specifically GaN and AlN, using the SCAN functional. I am using Quantum ESPRESSO (QE) version 7.3, along with libxc version 7.0. While I have successfully calculated the energies
of Ga and Al in their most stable crystalline phases, I am encountering issues with the calculation of the energy for the N2 molecule.<br>
<br>
Despite trying various configurations—adjusting diagonalization methods, mixing mode, mixing beta, k-points, ibrav, and ecutwfc—the calculations either fail to converge after 400 iterations or terminate due to too many c-bands not converging.<br>
<br>
I am currently using norm-conserving pseudopotentials available on the QE website, and I have also tried pseudopotentials from this repository:
<a href="https://yaoyi92.github.io/scan-tm-pseudopotentials.html" target="_blank">https://yaoyi92.github.io/scan-tm-pseudopotentials.html</a><br>
<br>
Here is one of the input files I have tested:</div>
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<div>&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch',<br>
prefix='n2',<br>
tstress = .true.<br>
tprnfor = .true.<br>
pseudo_dir = '/home/pps/pbe.0.3.1/PSEUDOPOTENTIALS_NC/',<br>
outdir='./tmp',<br>
verbosity = 'high'<br>
/<br>
&system<br>
ibrav = 1,<br>
A = 14,<br>
nat= 2,<br>
ntyp= 1,<br>
ecutwfc = 100,<br>
ecutrho = 600,<br>
input_dft = 'scan'<br>
/<br>
&electrons<br>
conv_thr = 1.0d-7<br>
electron_maxstep = 400,<br>
mixing_mode = 'local-TF'<br>
mixing_beta = 0.1D0<br>
diagonalization = 'cg'<br>
/<br>
ATOMIC_SPECIES<br>
N 14.007 N.pbe-nc.UPF<br>
ATOMIC_POSITIONS (angstrom)<br>
N 7.00000000 7.00000000 7.00000000<br>
N 7.00000000 7.00000000 8.09760000<br>
K_POINTS automatic<br>
1 1 1 0 0 0</div>
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<div>I would greatly appreciate any advice or suggestions on how to resolve these convergence issues.</div>
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<div>Thank you,</div>
<div>Best regards,</div>
<div><br>
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<div><span style="font-family:Arial,sans-serif">Iván Arellano</span></div>
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<span style="font-family:Arial,sans-serif;text-align:justify">Universidad Tecnológica de Pereira, Colombia.</span></p>
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<p class="MsoNormal" style="text-align:justify"><span style="font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-repeat:initial">Universidad
Tecnológica de Pereira, Colombia</span><span lang="RU"></span></p></div></div></div></div></div></div>
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<span style="font-family:arial,sans-serif;font-size:12.8px;text-align:justify;background-color:rgb(255,255,255)">El contenido de este mensaje y sus anexos son únicamente para el uso del destinatario y pueden contener información clasificada o reservada. Si usted no es el destinatario intencional, absténgase de cualquier uso, difusión, distribución o copia de esta comunicación.</span>