<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><div style="  ; ; ">Dear QE expert/user/developer,</div><div style="  ; ; "><br></div><div style="  ; ; ">I am trying to relax some structures of rocksalt structure high entropy carbides. Convergence test was done and the it works fine for single cell (all of 9 types of carbides) and some super cell calculation (up to 60 atoms,6 type of atoms include C). However when I try to do a supercell consist of 96 atoms, 10 types atoms for vc-relaxation, pw.x seems struggling to achieve convergence as it gives a few hundred Ry of scf accuracy after ~40 iterations. The input file is given below.</div><div style="  ; ; "><br></div><div style="  ; ; ">Any comment is welcome and appreciated.</div><div style="  ; ; "><br></div><div style="  ; ; ">Best regards,</div><div style="  ; ; ">Jiawei Zhao</div><div style="  ; ; "><br></div><div style="  ; ; "><br></div><div style="  ; ; ">//-----------------------------------------------------------</div><div style="  ; ; ">Start of the in file</div><div style="  ; ; "><br></div><div style="  ; ; "><br></div><div style="  ; ; "><div>&CONTROL</div><div>  calculation  = "vc-relax",</div><div>  prefix       = "HEC_9A",</div><div>  restart_mode = 'from_scratch',</div><div>  pseudo_dir   = "./pseudo",</div><div>  outdir       = "./tempdir",</div><div>  tstress        = ture</div><div><br></div><div>/</div><div><br></div><div>&SYSTEM</div><div>  ibrav     = 0,</div><div>  nat       = 96,</div><div>  ntyp      = 10,</div><div>  ecutwfc   = 120,</div><div>  ecutrho   = 900,</div><div>  occupations   = 'smearing',</div><div>  smearing   = 'gauss',</div><div>  degauss   = 1.D-3,</div><div>/</div><div>&ELECTRONS</div><div>  electron_maxstep<span style="white-space: pre;">        </span>= 200<span style="white-space: pre;">      </span></div><div>  conv_thr    = 1.D-8,</div><div>  mixing_beta = 0.5,</div><div>  startingwfc = 'atomic'</div><div>/</div><div>&IONS</div><div>ion_dynamics='bfgs'</div><div>/</div><div>&cell</div><div>cell_dynamics='bfgs'</div><div>press_conv_thr = 0.1</div><div>/</div><div>CELL_PARAMETERS angstrom</div><div>       12.4600687027 0 0</div><div>       0 12.4600715637 0</div><div>       0 0 18.6901073456</div><div>ATOMIC_SPECIES</div><div>C 12.001  C.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>Ti 47.867  Ti.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div>Zr 91.224   Zr.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div>Hf 178.49   Hf.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div>V 50.9415   V.pbe-spnl-kjpaw_psl.1.0.0.UPF</div><div>Nb 180.947  Nb.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div>Ta 51.9961  Ta.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div>Cr 51.9961  Cr.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div>Mo 95.95   Mo.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div>W 183.84  W.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS {crystal}</div><div>Ti<span style="white-space: pre;">     </span>0.250000013<span style="white-space: pre;">        </span>0.250000009<span style="white-space: pre;">        </span>0.333333333</div><div>Ti<span style="white-space: pre;">       </span>0.249999994<span style="white-space: pre;">        </span>0.499999985<span style="white-space: pre;">        </span>0.5</div><div>Ti<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0.249999994<span style="white-space: pre;">        </span>0.833333333</div><div>Ti<span style="white-space: pre;">       </span>0.750000009<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.833333333</div><div>Ti<span style="white-space: pre;">       </span>0.750000056<span style="white-space: pre;">        </span>0.75<span style="white-space: pre;">       </span>0</div><div>Ta<span style="white-space: pre;"> </span>0.250000006<span style="white-space: pre;">        </span>0.74999999<span style="white-space: pre;"> </span>0.333333333</div><div>Ta<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0.250000004<span style="white-space: pre;">        </span>0.5</div><div>Ta<span style="white-space: pre;">       </span>0.249999987<span style="white-space: pre;">        </span>0.499999995<span style="white-space: pre;">        </span>0.166666667</div><div>Ta<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0.750000033<span style="white-space: pre;">        </span>0.166666667</div><div>Ta<span style="white-space: pre;">       </span>0.750000033<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.166666667</div><div>Ta<span style="white-space: pre;">       </span>0.500000012<span style="white-space: pre;">        </span>0.5<span style="white-space: pre;">        </span>0</div><div>Nb<span style="white-space: pre;"> </span>0.250000002<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.5</div><div>Nb<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0<span style="white-space: pre;">  </span>0.333333333</div><div>Nb<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0.49999999<span style="white-space: pre;"> </span>0.333333333</div><div>Nb<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0.750000013<span style="white-space: pre;">        </span>0.833333333</div><div>Nb<span style="white-space: pre;">       </span>0.749999956<span style="white-space: pre;">        </span>0.499999985<span style="white-space: pre;">        </span>0.5</div><div>Nb<span style="white-space: pre;">       </span>0.750000033<span style="white-space: pre;">        </span>0.74999998<span style="white-space: pre;"> </span>0.666666667</div><div>Nb<span style="white-space: pre;">       </span>0.500000027<span style="white-space: pre;">        </span>0.500000018<span style="white-space: pre;">        </span>0.666666667</div><div>Hf<span style="white-space: pre;">       </span>0.250000002<span style="white-space: pre;">        </span>0.249999999<span style="white-space: pre;">        </span>0.666666667</div><div>Hf<span style="white-space: pre;">       </span>0.250000002<span style="white-space: pre;">        </span>0.500000013<span style="white-space: pre;">        </span>0.833333333</div><div>Cr<span style="white-space: pre;">       </span>0.750000033<span style="white-space: pre;">        </span>0.250000009<span style="white-space: pre;">        </span>0.333333333</div><div>Cr<span style="white-space: pre;">       </span>0.250000009<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.833333333</div><div>Cr<span style="white-space: pre;">       </span>0.249999998<span style="white-space: pre;">        </span>0.75<span style="white-space: pre;">       </span>0</div><div>Cr<span style="white-space: pre;"> </span>0.249999994<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.166666667</div><div>Cr<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0.500000018<span style="white-space: pre;">        </span>0.666666667</div><div>Mo<span style="white-space: pre;">       </span>0.249999994<span style="white-space: pre;">        </span>0.74999998<span style="white-space: pre;"> </span>0.666666667</div><div>Mo<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0.750000023<span style="white-space: pre;">        </span>0.5</div><div>Mo<span style="white-space: pre;">       </span>0.750000006<span style="white-space: pre;">        </span>0.25<span style="white-space: pre;">       </span>0</div><div>Mo<span style="white-space: pre;"> </span>0.5<span style="white-space: pre;">        </span>0.49999999<span style="white-space: pre;"> </span>0.333333333</div><div>Mo<span style="white-space: pre;">       </span>0.499999988<span style="white-space: pre;">        </span>0.750000013<span style="white-space: pre;">        </span>0.833333333</div><div>Mo<span style="white-space: pre;">       </span>0.500000012<span style="white-space: pre;">        </span>0.750000033<span style="white-space: pre;">        </span>0.166666667</div><div>W<span style="white-space: pre;">        </span>0.250000006<span style="white-space: pre;">        </span>0.25<span style="white-space: pre;">       </span>0</div><div>W<span style="white-space: pre;">  </span>0.750000082<span style="white-space: pre;">        </span>0.74999999<span style="white-space: pre;"> </span>0.333333333</div><div>W<span style="white-space: pre;">        </span>0.499999988<span style="white-space: pre;">        </span>0.250000004<span style="white-space: pre;">        </span>0.5</div><div>W<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.249999995<span style="white-space: pre;">        </span>0.166666667</div><div>W<span style="white-space: pre;">        </span>0.499999977<span style="white-space: pre;">        </span>0.249999994<span style="white-space: pre;">        </span>0.833333333</div><div>W<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.5<span style="white-space: pre;">        </span>0</div><div>W<span style="white-space: pre;">  </span>0.749999983<span style="white-space: pre;">        </span>0.500000013<span style="white-space: pre;">        </span>0.833333333</div><div>W<span style="white-space: pre;">        </span>0.750000006<span style="white-space: pre;">        </span>0.499999995<span style="white-space: pre;">        </span>0.166666667</div><div>V<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0<span style="white-space: pre;">  </span>0.666666667</div><div>V<span style="white-space: pre;">        </span>0.749999983<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.5</div><div>V<span style="white-space: pre;">        </span>0.749999983<span style="white-space: pre;">        </span>0.249999999<span style="white-space: pre;">        </span>0.666666667</div><div>V<span style="white-space: pre;">        </span>0.5<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0</div><div>V<span style="white-space: pre;">  </span>0.5<span style="white-space: pre;">        </span>0.249999995<span style="white-space: pre;">        </span>0.166666667</div><div>Zr<span style="white-space: pre;">       </span>0.499999988<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.333333333</div><div>Zr<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0<span style="white-space: pre;">  </span>0</div><div>Zr<span style="white-space: pre;"> </span>0.5<span style="white-space: pre;">        </span>0.750000023<span style="white-space: pre;">        </span>0.5</div><div>Zr<span style="white-space: pre;">       </span>0.500000015<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.666666667</div><div>C<span style="white-space: pre;">        </span>0.500000013<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.166666667</div><div>C<span style="white-space: pre;">        </span>0.500000025<span style="white-space: pre;">        </span>0.499999995<span style="white-space: pre;">        </span>0.166666667</div><div>C<span style="white-space: pre;">        </span>0.499999987<span style="white-space: pre;">        </span>0.74999999<span style="white-space: pre;"> </span>0.333333333</div><div>C<span style="white-space: pre;">        </span>0.500000002<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.5</div><div>C<span style="white-space: pre;">        </span>0.249999992<span style="white-space: pre;">        </span>0.750000033<span style="white-space: pre;">        </span>0.166666667</div><div>C<span style="white-space: pre;">        </span>0.250000008<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.333333333</div><div>C<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0<span style="white-space: pre;">  </span>0.166666667</div><div>C<span style="white-space: pre;">        </span>0.499999975<span style="white-space: pre;">        </span>0.250000009<span style="white-space: pre;">        </span>0.333333333</div><div>C<span style="white-space: pre;">        </span>0.500000013<span style="white-space: pre;">        </span>0.499999985<span style="white-space: pre;">        </span>0.5</div><div>C<span style="white-space: pre;">        </span>0.500000013<span style="white-space: pre;">        </span>0.74999998<span style="white-space: pre;"> </span>0.666666667</div><div>C<span style="white-space: pre;">        </span>0.49999999<span style="white-space: pre;"> </span>0<span style="white-space: pre;">  </span>0.833333333</div><div>C<span style="white-space: pre;">        </span>0.25<span style="white-space: pre;">       </span>0.249999995<span style="white-space: pre;">        </span>0.166666667</div><div>C<span style="white-space: pre;">        </span>0.25<span style="white-space: pre;">       </span>0.49999999<span style="white-space: pre;"> </span>0.333333333</div><div>C<span style="white-space: pre;">        </span>0.25<span style="white-space: pre;">       </span>0.750000023<span style="white-space: pre;">        </span>0.5</div><div>C<span style="white-space: pre;">        </span>0.249999996<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.666666667</div><div>C<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.499999995<span style="white-space: pre;">        </span>0.166666667</div><div>C<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.74999999<span style="white-space: pre;"> </span>0.333333333</div><div>C<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0<span style="white-space: pre;">  </span>0.5</div><div>C<span style="white-space: pre;">        </span>0.750000069<span style="white-space: pre;">        </span>0.750000033<span style="white-space: pre;">        </span>0.166666667</div><div>C<span style="white-space: pre;">        </span>0.750000046<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.333333333</div><div>C<span style="white-space: pre;">        </span>0.500000002<span style="white-space: pre;">        </span>0.249999999<span style="white-space: pre;">        </span>0.666666667</div><div>C<span style="white-space: pre;">        </span>0.500000002<span style="white-space: pre;">        </span>0.500000013<span style="white-space: pre;">        </span>0.833333333</div><div>C<span style="white-space: pre;">        </span>0.499999998<span style="white-space: pre;">        </span>0.75<span style="white-space: pre;">       </span>0</div><div>C<span style="white-space: pre;">  </span>0.250000008<span style="white-space: pre;">        </span>0.250000004<span style="white-space: pre;">        </span>0.5</div><div>C<span style="white-space: pre;">        </span>0.249999988<span style="white-space: pre;">        </span>0.500000018<span style="white-space: pre;">        </span>0.666666667</div><div>C<span style="white-space: pre;">        </span>0.250000008<span style="white-space: pre;">        </span>0.750000013<span style="white-space: pre;">        </span>0.833333333</div><div>C<span style="white-space: pre;">        </span>0.25<span style="white-space: pre;">       </span>0<span style="white-space: pre;">  </span>0</div><div>C<span style="white-space: pre;">  </span>0<span style="white-space: pre;">  </span>0.250000009<span style="white-space: pre;">        </span>0.333333333</div><div>C<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.499999985<span style="white-space: pre;">        </span>0.5</div><div>C<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.74999998<span style="white-space: pre;"> </span>0.666666667</div><div>C<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0<span style="white-space: pre;">  </span>0.833333333</div><div>C<span style="white-space: pre;">        </span>0.750000019<span style="white-space: pre;">        </span>0.249999995<span style="white-space: pre;">        </span>0.166666667</div><div>C<span style="white-space: pre;">        </span>0.750000019<span style="white-space: pre;">        </span>0.49999999<span style="white-space: pre;"> </span>0.333333333</div><div>C<span style="white-space: pre;">        </span>0.750000019<span style="white-space: pre;">        </span>0.750000023<span style="white-space: pre;">        </span>0.5</div><div>C<span style="white-space: pre;">        </span>0.749999996<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.666666667</div><div>C<span style="white-space: pre;">        </span>0.499999987<span style="white-space: pre;">        </span>0.25<span style="white-space: pre;">       </span>0</div><div>C<span style="white-space: pre;">  </span>0.250000015<span style="white-space: pre;">        </span>0.249999994<span style="white-space: pre;">        </span>0.833333333</div><div>C<span style="white-space: pre;">        </span>0.249999992<span style="white-space: pre;">        </span>0.5<span style="white-space: pre;">        </span>0</div><div>C<span style="white-space: pre;">  </span>0<span style="white-space: pre;">  </span>0.249999999<span style="white-space: pre;">        </span>0.666666667</div><div>C<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.500000013<span style="white-space: pre;">        </span>0.833333333</div><div>C<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0.75<span style="white-space: pre;">       </span>0</div><div>C<span style="white-space: pre;">  </span>0.749999969<span style="white-space: pre;">        </span>0.250000004<span style="white-space: pre;">        </span>0.5</div><div>C<span style="white-space: pre;">        </span>0.749999969<span style="white-space: pre;">        </span>0.500000018<span style="white-space: pre;">        </span>0.666666667</div><div>C<span style="white-space: pre;">        </span>0.750000046<span style="white-space: pre;">        </span>0.750000013<span style="white-space: pre;">        </span>0.833333333</div><div>C<span style="white-space: pre;">        </span>0.750000019<span style="white-space: pre;">        </span>0<span style="white-space: pre;">  </span>0</div><div>C<span style="white-space: pre;">  </span>0<span style="white-space: pre;">  </span>0.25<span style="white-space: pre;">       </span>0</div><div>C<span style="white-space: pre;">  </span>0.749999996<span style="white-space: pre;">        </span>0.249999994<span style="white-space: pre;">        </span>0.833333333</div><div>C<span style="white-space: pre;">        </span>0.749999992<span style="white-space: pre;">        </span>0.5<span style="white-space: pre;">        </span>0</div><div><br></div><div>K_POINTS {automatic}</div><div>3 3 2 0 0 0</div></div></div>