[Pw_forum] error while running in diff versions with the same input file

[Guda Karthik]

Hi,

    I am trying to run the following input file in *version 4.1.2 *as well
as *version 4.2.1*. While running version 4.1.2, I get the error *reading
namelist cell #error* but in 4.2.1 I get no error. Please help. Are there
any changes in the input format?

Input file:

&CONTROL
  calculation = "vc-relax",
  dt          = 30.D0,
  tstress     = TRUE,
  forc_conv_thr = 2.0D-4,
  pseudo_dir  =
"/scratch/scratch95/k/kgudavis/PATH/quantumespresso/espresso-4.2.1/pseudo",
  outdir      =
"/scratch/scratch95/k/kgudavis/PATH/quantumespresso/B2/tmp19",
/
&SYSTEM
  ibrav       = 0,
  nat         = 4,
  ntyp        = 2,
  ecutwfc     = 80.D0,
  occupations = "smearing",
  smearing    = "methfessel-paxton",
  degauss     = 0.05D0,
  ecutrho     = 800.D0,
  nbnd = 30,
/
&ELECTRONS
  conv_thr    = 1.D-10,
  mixing_beta = 0.3D0,
/
&IONS
  bfgs_ndim = 3,
/
&CELL
  cell_dofree = xyz,
/
ATOMIC_SPECIES
Ti  47.9D0  Ti.pbe-sp-van_ak.UPF
Ni  58.7D0  Ni.pbe-nd-rrkjus.UPF
CELL_PARAMETERS
   5.688090737 0.000000000 0.000000000
   0.000000000 8.044175065 0.000000000
   0.000000000 0.000000000 8.044175065
ATOMIC_POSITIONS { crystal }
     Ti            0.0000000000    0.0000000000    0.0000000000
     Ni            0.5000000000    0.0000000000    0.5000000000
     Ti            0.0000000000    0.5000000000    0.5000000000
     Ni            0.5000000000    0.5000000000    0.0000000000
K_POINTS automatic
   14 10 10 0 0 0



>
regards,

-- 
Karthik Guda
Graduate Student
Materials Engineering
Purdue University
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