<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear all, <div>i’m trying to make a scf calculation for having the DOS of tetragonal zirconia. But it doesn’t reach convergence. Can anyone help me define where i’m making mistakes? </div><div>Thanks in advance,</div><div>Tommaso Francese</div><div>Cà Foscari University</div><div><br></div><div><br></div><div>The code is:</div><div><br></div><div><br></div><div><div style="margin: 0px; font-size: 11px; font-family: Menlo;">&CONTROL</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> calculation = 'scf' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> restart_mode = 'from_scratch' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> outdir = '/home/***/QE/espresso-5.0.2/tmp/' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> pseudo_dir = '/home/***/upf_files/' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> prefix = 'tetragonal' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> disk_io = 'default' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> &SYSTEM</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ibrav = 6,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> celldm(1) = 3.588,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> celldm(3) = 5.217,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> nat = 24,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ntyp = 2,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ecutwfc = 40 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ecutrho = 160 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> nbnd = 80,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> input_dft = 'B3LYP' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> occupations = 'tetrahedra' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> smearing = 'marzari-vanderbilt' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> exxdiv_treatment = 'gygi-baldereschi' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> nqx1 = 4 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> nqx2 = 4 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> nqx3 = 12 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> &ELECTRONS</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> conv_thr = 1.D-4 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> mixing_mode = 'plain' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> mixing_beta = 0.7 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> diagonalization = 'david' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> diago_full_acc = .true. ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;">ATOMIC_SPECIES</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 91.22400 Zr.pz-mt_fhi.UPF </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 15.99900 O.pz-mt_fhi.UPF </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;">ATOMIC_POSITIONS alat </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.750000000 0.250000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.250000000 0.750000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.250000000 0.250000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.750000000 0.750000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.750000000 0.750000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.250000000 0.250000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.250000000 0.750000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.750000000 0.250000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.250000000 0.060200000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.750000000 0.060200000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.750000000 0.560200000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.250000000 0.560200000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.750000000 0.439800000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.250000000 0.439800000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.250000000 0.939800000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.750000000 0.939800000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.250000000 0.439800000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.750000000 0.439800000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.750000000 0.939800000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.250000000 0.939800000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"> O 0.250000000 0.750000000 0.060200000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.250000000 0.060200000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.250000000 0.560200000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.750000000 0.560200000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;">K_POINTS automatic </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> 4 4 12 1 1 1 </div></div><div><br></div><div><br></div></body></html>