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Dear Tommasco,
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<div>one thing that I find a bit weird is your k-point sampling - your unit cell is much longer in the z-direction than in x and y but still, you use a denser k sampling in the reciprocal space?</div>
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<div>I’d rather try, for instance 12x12x4 grid (unless you have a reason to expect a flat dispersion in x and y)</div>
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<div>Mari </div>
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<div>On 28 Apr 2014, at 17:33, Tommaso Francese <<a href="mailto:neutrinofrancese@gmail.com">neutrinofrancese@gmail.com</a>> wrote:</div>
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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>
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<div>The code is:</div>
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<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>
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