Hi,<br><br>    I am trying to run the following input file in <b>version 4.1.2 </b>as well as <b>version 4.2.1</b>. While running version 4.1.2, I get the error <b>reading namelist cell #error</b> but in 4.2.1 I get no error. Please help. Are there any changes in the input format?<br>
<br>Input file:<br><br>&CONTROL<br>  calculation = "vc-relax",<br>  dt          = 30.D0,<br>  tstress     = TRUE,<br>  forc_conv_thr = 2.0D-4,<br>  pseudo_dir  = "/scratch/scratch95/k/kgudavis/PATH/quantumespresso/espresso-4.2.1/pseudo",<br>
  outdir      = "/scratch/scratch95/k/kgudavis/PATH/quantumespresso/B2/tmp19",<br>/<br>&SYSTEM<br>  ibrav       = 0,<br>  nat         = 4,<br>  ntyp        = 2,<br>  ecutwfc     = 80.D0,<br>  occupations = "smearing",<br>
  smearing    = "methfessel-paxton",<br>  degauss     = 0.05D0,<br>  ecutrho     = 800.D0,<br>  nbnd = 30,<br>/<br>&ELECTRONS<br>  conv_thr    = 1.D-10,<br>  mixing_beta = 0.3D0,<br>/<br>&IONS<br>  bfgs_ndim = 3,<br>
/<br>&CELL<br>  cell_dofree = xyz,<br>/<br>ATOMIC_SPECIES<br>Ti  47.9D0  Ti.pbe-sp-van_ak.UPF<br>Ni  58.7D0  Ni.pbe-nd-rrkjus.UPF<br>CELL_PARAMETERS<br>   5.688090737 0.000000000 0.000000000<br>   0.000000000 8.044175065 0.000000000<br>
   0.000000000 0.000000000 8.044175065<br>ATOMIC_POSITIONS { crystal }<br>     Ti            0.0000000000    0.0000000000    0.0000000000<br>     Ni            0.5000000000    0.0000000000    0.5000000000<br>     Ti            0.0000000000    0.5000000000    0.5000000000<br>
     Ni            0.5000000000    0.5000000000    0.0000000000<br>K_POINTS automatic<br>   14 10 10 0 0 0<br><br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<br></blockquote></div><br>regards,<br clear="all"><br>-- <br>Karthik Guda<br>Graduate Student<br>Materials Engineering<br>Purdue University<br><br>