<div dir="ltr">Hello,<div><br></div><div>I am trying to do NEB calculations but I keep on getting the following error.</div><div><br></div><div><div> from  read_namelists  : error #        18</div><div>     task #         3</div>
<div>     from  read_namelists  : error #        18</div><div>      reading namelist system </div><div><br></div><div>My input file is like this.</div><div><br></div><div><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div>
<div>  restart_mode      = 'from_scratch'</div><div>  string_method     = 'neb',</div><div>  nstep_path        = 20,</div><div>  ds                = 2.D0,</div><div>  opt_scheme        = "broyden",</div>
<div>  num_of_images     = 7,</div><div>  k_max             = 0.3D0,</div><div>  k_min             = 0.2D0,</div><div>  CI_scheme         = "auto",</div><div>  path_thr          = 0.1D0,</div><div>/</div><div>END_PATH_INPUT</div>
<div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div>  prefix         = 'Si_1_Li_outside'</div><div>  outdir         = '/home/mitul/Qespresso/Si-Lisystem/NEB/Si_1_Li_outside/tmp',</div><div>  pseudo_dir     = '/home/mitul/Qespresso/Si-Lisystem/pseudo',</div>
<div>/</div><div>&SYSTEM</div><div>  ibrav = 1,</div><div>  celldm(1) = 61.53325764,</div><div>  nat = 1729,</div><div>  ntyp = 2,</div><div>  ecutwfc = 40,</div><div>  ecutrho = 200,</div><div>  occupations = 'smearing',</div>
<div>  degauss = 0.005D0,</div><div>  smearing='gaussian',</div><div>  nspin=1,,</div><div>  /</div><div>&ELECTRONS</div><div>  diagonalization='cg',</div><div>  mixing_mode = 'plain' ,</div><div>
  conv_thr = 1.0d-8</div><div>/</div><div>&IONS</div><div>/</div><div>ATOMIC_SPECIES</div><div> Si 28.086 Si.pbe-n-rrkjus_psl.0.1.UPF</div><div> Li 06.941 Li.pbe-s-rrkjus_psl.0.2.1.UPF</div><div>BEGIN_POSITIONS</div><div>
FIRST_IMAGE</div><div>ATOMIC_POSITIONS angstrom</div><div>Si <span class="" style="white-space:pre">  </span> 27.13500000 <span class="" style="white-space:pre">     </span> 27.13500000 <span class="" style="white-space:pre">     </span> 27.13500000 <span class="" style="white-space:pre">     </span></div>
<div>Si <span class="" style="white-space:pre"> </span> 27.13500000 <span class="" style="white-space:pre">     </span> 29.84850000 <span class="" style="white-space:pre">     </span> 29.84850000 <span class="" style="white-space:pre">     </span></div>
<div>.</div><div>.</div><div>.</div><div>Si <span class="" style="white-space:pre"> </span> 4.07025000 <span class="" style="white-space:pre">      </span> 4.07025000 <span class="" style="white-space:pre">      </span> 1.35675000 <span class="" style="white-space:pre">      </span><br>
</div><div>Li <span class="" style="white-space:pre">     </span> 10.85400000 <span class="" style="white-space:pre">     </span> 13.56750000 <span class="" style="white-space:pre">     </span> 10.85400000 <span class="" style="white-space:pre">     </span></div>
<div>LAST_IMAGE</div><div>ATOMIC_POSITIONS angstrom</div><div>Si <span class="" style="white-space:pre">        </span> 27.13500000 <span class="" style="white-space:pre">     </span> 27.13500000 <span class="" style="white-space:pre">     </span> 27.13500000 <span class="" style="white-space:pre">     </span></div>
<div>Si <span class="" style="white-space:pre"> </span> 27.13500000 <span class="" style="white-space:pre">     </span> 29.84850000 <span class="" style="white-space:pre">     </span> 29.84850000 <span class="" style="white-space:pre">     </span></div>
<div><span class="" style="white-space:pre"><meta http-equiv="content-type" content="text/html; charset=utf-8"><span class="" style="white-space:normal"><div>.</div><div>.</div><div>.</div></span></span></div><div>Si <span class="" style="white-space:pre">      </span> 4.07025000 <span class="" style="white-space:pre">      </span> 4.07025000 <span class="" style="white-space:pre">      </span> 1.35675000 <span class="" style="white-space:pre">      </span><br>
</div><div>Li <span class="" style="white-space:pre">     </span> 10.8540000 <span class="" style="white-space:pre">      </span> 10.8540000 <span class="" style="white-space:pre">      </span> 13.5675000 <span class="" style="white-space:pre">      </span></div>
<div>END_POSITIONS</div><div>K_POINTS automatic</div><div>2 2 2  0 0 0</div><div>END_ENGINE_INPUT</div><div>END</div></div><div><br></div><div>I would be really thankful if someone could help me figure out the error.</div>
<div><br></div><div>Thanks</div><div>Mitul Mundra</div><div>Final Year Dual Degree Student</div><div>Department of Chemical Engineering</div><div>IIT Kanpur </div></div></div>