<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<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);">
have you tried disabling the Fermi-hole curvature when compiling Libxc?</div>
<div class="elementToProof" style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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>
<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);">
Hope it helps,</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);">
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 Ivan Dario Arellano Ramirez <arellano@utp.edu.co><br>
<b>Sent:</b> Saturday, January 4, 2025 6:48 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Issues with SCAN functional for molecules</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<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">https://yaoyi92.github.io/scan-tm-pseudopotentials.html</a><br>
<br>
Here is one of the input files I have tested:</div>
<div><br>
</div>
<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>
<div><br>
</div>
<div>I would greatly appreciate any advice or suggestions on how to resolve these convergence issues.</div>
<div><br>
</div>
<div>Thank you,</div>
<div>Best regards,</div>
<div><br>
</div>
<div><span style="font-family:Arial,sans-serif">Iván Arellano</span></div>
<div dir="ltr" class="x_gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<p class="x_MsoNormal" style="background-image:initial; background-position:initial; background-repeat:initial">
<span style="font-family:Arial,sans-serif; text-align:justify">Universidad Tecnológica de Pereira, Colombia.</span></p>
</div>
</div>
</div>
</div>
<br>
<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></div>
</body>
</html>