<div dir="ltr"><div>Dear respected QE users,</div><div>I have consistently have issues with open_grid.x code. Search on the archive did not yield positive results.</div><div>The code crash consistently on the cluster machine and personal laptop. The error message returned by the code is</div><div>     Program OPEN_GRID v.6.4.1 starts on 26Jun2020 at 10:20:35 <br><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>          URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br>     Parallel version (MPI & OpenMP), running on       1 processor cores<br>     Number of MPI processes:                 1<br>     Threads/MPI process:                     1<br><br>     MPI processes distributed on     1 nodes<br><br>  Reading nscf_save data<br><br>     Reading data from directory:<br>     ./.save/<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine pw_readschemafile (1):<br>     xml data file not found<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...</div><div><br></div><div>The input file for open_grid is</div><div>&iputpp<br>  outdir = './CdSout/'<br>  prefix = 'CdS'<br>/<br></div><div>And the scf input file for this program is</div><div>&CONTROL<br>  calculation = 'scf'<br>  restart_mode = 'from_scratch'<br>  etot_conv_thr =   8.0000000000d-05<br>  forc_conv_thr =   1.0000000000d-04<br>  outdir = './CdSout/'<br>  prefix = 'CdS'<br>  pseudo_dir = './pseudo/'<br>/<br>&SYSTEM<br>  degauss =   7.3498618000d-03<br>  ecutrho =   4.8000000000d+02<br>  ecutwfc =   6.0000000000d+01<br>  ibrav = 0<br>  nat = 2<br>  ntyp = 2<br>  nbnd = 40<br>  occupations = 'smearing'<br>  smearing = 'cold'<br>/<br>&ELECTRONS<br>  conv_thr =   1.6000000000d-06<br>  mixing_beta =   4.0000000000d-01<br>/<br>ATOMIC_SPECIES<br>Cd     112.41 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF<br>S      32.066 s_pbe_v1.4.uspp.F.UPF<br>ATOMIC_POSITIONS (crystal)<br>Cd       0.000000000   0.000000000   0.000000000<br>Cd       0.000000000   0.500000000   0.500000000<br>Cd       0.500000000   0.000000000   0.500000000<br>Cd       0.500000000   0.500000000   0.000000000<br>S        0.750000000   0.250000000   0.750000000<br>S        0.750000000   0.750000000   0.250000000<br>S        0.250000000   0.250000000   0.250000000<br>S        0.250000000   0.750000000   0.750000000<br>K_POINTS automatic<br>4 4 4 0 0 0</div><div>  </div><div>The pw.x runs successfully for the scf computation but open_grid.x failed.</div><div>Any assistant will be greatly appreciated.<br></div></div>