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 <[email protected]> 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} > ........ > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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: [email protected] Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
