[Pw_forum] Error in reading namelists

Mitul Mundra mitulm at iitk.ac.in
Mon Nov 18 07:38:03 CET 2013


Hello,

I am trying to do NEB calculations but I keep on getting the following
error.

 from  read_namelists  : error #        18
     task #         3
     from  read_namelists  : error #        18
      reading namelist system

My input file is like this.

BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 20,
  ds                = 2.D0,
  opt_scheme        = "broyden",
  num_of_images     = 7,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  CI_scheme         = "auto",
  path_thr          = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
  prefix         = 'Si_1_Li_outside'
  outdir         =
'/home/mitul/Qespresso/Si-Lisystem/NEB/Si_1_Li_outside/tmp',
  pseudo_dir     = '/home/mitul/Qespresso/Si-Lisystem/pseudo',
/
&SYSTEM
  ibrav = 1,
  celldm(1) = 61.53325764,
  nat = 1729,
  ntyp = 2,
  ecutwfc = 40,
  ecutrho = 200,
  occupations = 'smearing',
  degauss = 0.005D0,
  smearing='gaussian',
  nspin=1,,
  /
&ELECTRONS
  diagonalization='cg',
  mixing_mode = 'plain' ,
  conv_thr = 1.0d-8
/
&IONS
/
ATOMIC_SPECIES
 Si 28.086 Si.pbe-n-rrkjus_psl.0.1.UPF
 Li 06.941 Li.pbe-s-rrkjus_psl.0.2.1.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
Si  27.13500000  27.13500000  27.13500000
Si  27.13500000  29.84850000  29.84850000
.
.
.
Si  4.07025000  4.07025000  1.35675000
Li  10.85400000  13.56750000  10.85400000
LAST_IMAGE
ATOMIC_POSITIONS angstrom
Si  27.13500000  27.13500000  27.13500000
Si  27.13500000  29.84850000  29.84850000
.
.
.
Si  4.07025000  4.07025000  1.35675000
Li  10.8540000  10.8540000  13.5675000
END_POSITIONS
K_POINTS automatic
2 2 2  0 0 0
END_ENGINE_INPUT
END

I would be really thankful if someone could help me figure out the error.

Thanks
Mitul Mundra
Final Year Dual Degree Student
Department of Chemical Engineering
IIT Kanpur
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