Dear Antonio, Can you send the output as well to show how the SCF convergence goes?
A few simple things you could try: 1. Turn off symmetry with nosym = .TRUE. I believe this is a requirement for using ESM. 2. Test with a gamma centered k-grid. I cannot remember exactly, but it may be necessary to include the gamma point in BZ sampling for ESM to work properly. Someone may correct me here if I am wrong. 3. Reduce the total charge you are testing. A total charge of 1 excess electron is a pretty large surface charge density for your surface primitive cell. Maybe try with tot_charge = -0.1 or smaller magnitude to see if this converges. 4. You could also try changing your smearing to ‘mv’ to use Marzari-Vanderbilt smearing and use a slightly larger broadening, e.g., degauss = 0.01 or degauss = 0.008 to see if this improves scf convergence. Hope that helps. -- Stephen Weitzner, PhD Postdoctoral Research Scientist Quantum Simulations Group Lawrence Livermore National Laboratory T : (925) 422-4449 E : weitzn...@llnl.gov From: users <users-boun...@lists.quantum-espresso.org> on behalf of Antonio Crepaldi <antonio.crepaldi.la...@gmail.com> Reply-To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Date: Wednesday, May 13, 2020 at 2:32 PM To: "users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org> Subject: [QE-users] ESM does not converge Dear All, I'm computing a Cu slab with esm_bc='bc3' with total charge = -1. However, whenever the charge is !=0 i cannot converge the scf. Here you can find my input file &CONTROL calculation = 'scf' wf_collect = .true. nstep = 1000 outdir = './Cu_esm3/' prefix = 'Cu_esm3' etot_conv_thr = 0.0001 forc_conv_thr = 0.001 pseudo_dir = '/homel/acrepaldi/pseudo' / &SYSTEM ibrav = 4 ecutwfc = 34 ecutrho = 340 occupations = 'smearing' degauss = 0.002 smearing = 'gaussian' ntyp = 1 nat = 7 celldm(3) = 11.710490425008139 celldm(1) = 4.841111 assume_isolated='esm', esm_bc='bc3' tot_charge = -1 / &ELECTRONS electron_maxstep = 200 conv_thr = 1e-08 mixing_mode = 'local-TF' mixing_beta = 0.2 / ATOMIC_SPECIES Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF ATOMIC_POSITIONS angstrom Cu 0.0000000000 0.0000000000 -6.2637166039 Cu 1.2809033158 0.7395306152 -4.1821166321 Cu 0.0000000013 1.4790602298 -2.0948941353 Cu 0.0000000000 0.0000000000 0.0009999887 Cu 1.2809033158 0.7395306152 2.0968941353 Cu 0.0000000013 1.4790602298 4.1841166096 Cu 0.0000000000 0.0000000000 6.2657166039 K_POINTS automatic 11 11 1 1 1 0 I do not understand where I am going wrong. Thank you very much for your help. Sincerely Antonio Crepaldi-Lanza -- Departmente of Physics "Aldo Moro" University of Bari
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