Hi, I am calculating the medium entropy alloy (NbTiZr) with QE with 54 atoms and more. I use etot_conv= 1.d-4 and force_conv=1.d-3, conv_thr=1.0e-6 and mixing_beta=0.7, degauss=0.015 U can try if you want! But I relax my system, the last iteration is scf and I obtain a good convergence! Best regards, Sally
On 18 Jul 2022, at 15:46, Connor Wilson <[email protected]> wrote: 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
_______________________________________________ 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
