[QE-users] Issues with SCAN functional for molecules

[Ivan Dario Arellano Ramirez]

Dear Fabrizio

I reinstalled Libxc, following your suggestion to disable the Fermi-hole
curvature. However, the convergence issue with the N2 molecule still
persists.

Do you have any additional recommendations to resolve this problem?

Iván
Universidad Tecnológica de Pereira, Colombia.

El mié, 8 ene 2025 a las 7:40, Fabrizio Ferrari Ruffino (<faferrar at sissa.it>)
escribió:

> Hello,
> have you tried disabling the Fermi-hole curvature when compiling Libxc?
> 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.
>
> Hope it helps,
> Fabrizio
> CNR-IOM
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Ivan Dario Arellano Ramirez <arellano at utp.edu.co>
> *Sent:* Saturday, January 4, 2025 6:48 PM
> *To:* users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> *Subject:* [QE-users] Issues with SCAN functional for molecules
>
> Dear Quantum ESPRESSO Users,
>
> 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.
>
> 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.
>
> I am currently using norm-conserving pseudopotentials available on the QE
> website, and I have also tried pseudopotentials from this repository:
> https://yaoyi92.github.io/scan-tm-pseudopotentials.html
>
> Here is one of the input files I have tested:
>
> &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='n2',
>     tstress = .true.
>     tprnfor = .true.
>     pseudo_dir = '/home/pps/pbe.0.3.1/PSEUDOPOTENTIALS_NC/',
>     outdir='./tmp',
>     verbosity = 'high'
> /
> &system
>   ibrav = 1,
>   A = 14,
>     nat= 2,
>     ntyp= 1,
>     ecutwfc = 100,
>     ecutrho = 600,
>     input_dft = 'scan'
> /
> &electrons
>     conv_thr = 1.0d-7
>     electron_maxstep = 400,
>     mixing_mode = 'local-TF'
>     mixing_beta = 0.1D0
>     diagonalization = 'cg'
> /
> ATOMIC_SPECIES
> N   14.007      N.pbe-nc.UPF
> ATOMIC_POSITIONS (angstrom)
> N    7.00000000   7.00000000   7.00000000
> N    7.00000000   7.00000000   8.09760000
> K_POINTS automatic
> 1 1 1 0 0 0
>
> I would greatly appreciate any advice or suggestions on how to resolve
> these convergence issues.
>
> Thank you,
> Best regards,
>
> Iván Arellano
>
> Universidad Tecnológica de Pereira, Colombia.
>
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-- 

Ivan Arellano

Universidad Tecnológica de Pereira, Colombia

-- 
El contenido de este mensaje y sus anexos son únicamente para el uso del 
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