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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