<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear All,<div><br></div><div>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</div><div><br></div><div><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">&CONTROL<br>   calculation      = 'scf'<br>   wf_collect       = .true.<br>   nstep            = 1000<br>   outdir           = './Cu_esm3/'<br>   prefix           = 'Cu_esm3'<br>   etot_conv_thr    = 0.0001<br>   forc_conv_thr    = 0.001<br>   pseudo_dir       = '/homel/acrepaldi/pseudo'<br>/<br>&SYSTEM<br>   ibrav            = 4<br>   ecutwfc          = 34<br>   ecutrho          = 340<br>   occupations      = 'smearing'<br>   degauss          = 0.002<br>   smearing         = 'gaussian'<br>   ntyp             = 1<br>   nat              = 7<br>   celldm(3)        = 11.710490425008139<br>   celldm(1)        = 4.841111<br>   assume_isolated='esm', <br>   esm_bc='bc3'<br>   tot_charge = -1<br>/<br>&ELECTRONS<br>   electron_maxstep = 200<br>   conv_thr         = 1e-08<br>   mixing_mode      = 'local-TF'<br>   mixing_beta      = 0.2<br>/<br>ATOMIC_SPECIES<br>Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF<br></blockquote><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">ATOMIC_POSITIONS angstrom<br>Cu 0.0000000000 0.0000000000 -6.2637166039 <br>Cu 1.2809033158 0.7395306152 -4.1821166321 <br>Cu 0.0000000013 1.4790602298 -2.0948941353 <br>Cu 0.0000000000 0.0000000000 0.0009999887 <br>Cu 1.2809033158 0.7395306152 2.0968941353 <br>Cu 0.0000000013 1.4790602298 4.1841166096 <br>Cu 0.0000000000 0.0000000000 6.2657166039 <br></blockquote><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">K_POINTS automatic<br>11 11 1  1 1 0</blockquote><div><br></div><div>I do not understand where I am going wrong.</div><div>Thank you very much for your help.</div></div></div><div>Sincerely</div><div><br></div><div>Antonio Crepaldi-Lanza</div><div><br></div><div>--</div><div>Departmente of Physics "Aldo Moro"</div><div>University of Bari</div></div></div></div></div>