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>