<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 Colleagues, <div>i know that this problem was faced in recent posts, but, even if i tried to follow every suggest, i0m not able to run a ‘nscf’ calculation about a cubic zirconia.</div><div>My input file is:</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 = 'nscf' ,</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 = 'zr' ,</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 = 1,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> celldm(1) = 5.1454,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> nat = 12,</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 = 22.05 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> nbnd = 12,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> occupations = 'tetrahedra' ,</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;"> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> &ELECTRONS</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.pw91-nsp-van.UPF </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 15.99900 O.pw91-van_ak.UPF </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;">ATOMIC_POSITIONS angstroms </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.000000000 0.000000000 0.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.250000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.750000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.250000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.750000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.250000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.750000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.750000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.250000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.000000000 0.500000000 0.500000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.500000000 0.000000000 0.500000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.500000000 0.500000000 0.000000000 </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;"> 10 10 10 1 1 1 </div></div><div><br></div><div>where i make a mistake? can someone help me? i need to calculate the DOS e band structure, but the code doesn’t run.</div><div>Thanks a lot, </div><div>Tommaso, Università Cà Foscari of Venice.</div></body></html>