[QE-users] Medium-entropy materials

[Marcelo Falcão de Oliveira]

Dear Connor Wilson,

   I suggest you using the QE input generator at Materials Cloud website:
https://www.materialscloud.org/work/tools/qeinputgenerator

Best regards,

Em seg., 18 de jul. de 2022 às 10:46, Connor Wilson <cw14mi at brocku.ca>
escreveu:

> Hi everyone,
>
> I am trying to obtain a converged SCF calculation (using Quantum ESPRESSO,
> version 7.0) for the medium-entropy oxide (CoCuMgZn)0.25 O. This material
> crystalizes in the rocksalt structure. I am using a 64-atom supercell. I
> have attached my input file at the end of this message.
>
> My problem is: after 50 iterations, my calculations show no trend towards
> convergence (ie. the 'estimated scf accuracies' in the pw.x output file
> stabilize around 0.5 Ry). I have made the following adjustments in an
> effort to achieve better convergence:
>
>    - using degauss values of 0.001, 0.01, 0.02
>    - using a 6 x 6 x 6 K-mesh
>    - using mixing_beta of 0.05, 0.1, 0.2
>    - using ecutwfc of 60, 70, 100 (each with 10x ecutrho)
>    - using PBEsol, PBE pseudopotentials
>
> My question is: do you think it is possible to achieve a converged SCF
> calculation using QE? If it is, what might an appropriate value of conv_thr
> be, and could you suggest other changes to my input file I could try?
>
> Thank you for your time,
>
>
> Connor Wilson
> Brock University
> Department of Mathematics and Science
> 1812 Sir Issac Brock Way, St. Catharines, ON, CAN, L2S 3A1
>
>
>
>
>
>
> ######################## pw.x input ###########################
>
> &CONTROL
>   calculation = 'scf',
>   prefix = 'MEO',
>   tstress = .true.,
>   tprnfor = .true.,
>   restart_mode = 'from_scratch',
>   outdir = '/home/cw279/projects/def-crandles/cw279/MEO/222c/alat'
>   pseudo_dir = '/home/cw279/pseudo',
> /
>
> &SYSTEM
>   ibrav = 1,
>   celldm(1) = 15.1,
>   nat = 64,
>   ntyp = 5,
>   ecutwfc = 100,
>   ecutrho = 1000,
>   occupations = 'smearing',
>   smearing = 'mv',
>   degauss = 0.01,
> /
>
> &ELECTRONS
>   electron_maxstep = 50,
>   mixing_beta = 0.1,
>   conv_thr  = 1.0d-6,
>   mixing_mode = 'local-TF',
>   mixing_ndim = 10,
> /
>
> ATOMIC_SPECIES
>   Mg  24.305   Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF
>   O   15.9994  O.pbe-n-kjpaw_psl.1.0.0.UPF
>   Zn  65.380   Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
>   Ni  58.6934  Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
>   Co  58.9332  Co.pbe-spn-kjpaw_psl.0.3.1.UPF
>
> K_POINTS {automatic}
>   4 4 4  0 0 0
>
> ATOMIC_POSITIONS {crystal}
> ........
>
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-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.falcao at usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
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