<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>