<div dir="ltr">Dear all<div><br></div><div>I was performing an optimizing calculation for the kinetic energy cutoff of wavefunctions expansion for Cu3N compound with a cubic structure using QE v.5.1.</div><div>Results don't show any convergence neither in total energies nor in differences.</div><div>Here is the table for the calculation result<br></div><div><br></div><div><div>25.out:! total energy = -224.54499924 Ry</div><div>30.out:! total energy = -231.56190061 Ry</div><div>35.out:! total energy = -239.33860506 Ry</div><div>40.out:! total energy = -247.75926085 Ry</div><div>45.out:! total energy = -256.35103303 Ry</div><div>50.out:! total energy = -264.81580643 Ry</div><div>55.out:! total energy = -272.59279950 Ry</div><div>60.out:! total energy = -279.38896704 Ry</div></div><div><br></div><div>I chose these PPs:</div><div><br></div><div><div>Cu.pbe-d-hgh.UPF</div><div>N.pbe-hgh.UPF</div></div><div><br></div><div>and this an input file:</div><div><br></div><div><div>&CONTROL</div><div> calculation<span class="" style="white-space:pre"> </span>= 'scf'</div><div> verbosity<span class="" style="white-space:pre"> </span>= 'high'</div><div> restart_mode<span class="" style="white-space:pre"> </span>= 'from_scratch'</div><div> wf_collect<span class="" style="white-space:pre"> </span>= .TRUE.</div><div> nstep<span class="" style="white-space:pre"> </span>= 100 </div><div> tstress<span class="" style="white-space:pre"> </span>= .TRUE.</div><div> tprnfor<span class="" style="white-space:pre"> </span>= .TRUE.</div><div> outdir<span class="" style="white-space:pre"> </span>= './tmp'</div><div> prefix<span class="" style="white-space:pre"> </span>= 'Cu3N' </div><div> etot_conv_thr<span class="" style="white-space:pre"> </span>= 0.0001</div><div> forc_conv_thr<span class="" style="white-space:pre"> </span>= 0.0001</div><div> pseudo_dir<span class="" style="white-space:pre"> </span>= '/home/rezaei/work/cu_pnictide/pseudo'</div><div>/</div><div>&SYSTEM</div><div> ibrav<span class="" style="white-space:pre"> </span>= 1</div><div> celldm(1)<span class="" style="white-space:pre"> </span>= 7.217</div><div> nat<span class="" style="white-space:pre"> </span>= 4</div><div> ntyp<span class="" style="white-space:pre"> </span>= 2</div><div> ecutwfc<span class="" style="white-space:pre"> </span>= 25</div><div> ecutrho<span class="" style="white-space:pre"> </span>= 100.0</div><div> occupations<span class="" style="white-space:pre"> </span>= 'smearing'</div><div> degauss<span class="" style="white-space:pre"> </span>= 0.02D0</div><div> smearing<span class="" style="white-space:pre"> </span>= 'mv'</div><div>/</div><div>&ELECTRONS</div><div> electron_maxstep<span class="" style="white-space:pre"> </span>= 100</div><div> conv_thr<span class="" style="white-space:pre"> </span>= 1.0d-6</div><div> mixing_mode<span class="" style="white-space:pre"> </span>= 'TF'</div><div> mixing_beta<span class="" style="white-space:pre"> </span>= 0.7D0</div><div> diagonalization<span class="" style="white-space:pre"> </span>= 'cg'</div><div>/</div><div>ATOMIC_SPECIES</div><div> Cu 63.5460 Cu.pbe-d-hgh.UPF</div><div> N 14.0067 N.pbe-hgh.UPF</div><div>ATOMIC_POSITIONS {alat}</div><div> N 0.000000000 0.000000000 0.000000000</div><div> Cu 0.000000000 0.500000000 0.000000000</div><div> Cu 0.500000000 0.000000000 0.000000000</div><div> Cu 0.000000000 0.000000000 0.500000000</div><div>K_POINTS {automatic}</div><div> 10 10 10 1 1 1</div></div><div><br></div><div>I appreciate any help in advance.</div><div><br></div><div><div> Best regards,</div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><span><font color="#888888"><span style="font-family:arial,helvetica,sans-serif">Seyed Mojtaba Rezaei Sani<br><br>Institute for Research in Fundamental Sciences (IPM)<br>
School of Nano-Science<br><font><span>Shahid Farbin Alley<br>
Shahid Lavasani st</span></font><br><font><span><font><span>P.O. Box 19395-5531<br></span></font>Tehran, Iran<br></span></font>Tel: +98 21 2310 (3069)<br></span></font></span></div></div>
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