[Pw_forum] NEB calculations stopped at the beginning

[Jibiao Li]

Dear QE community,


The NEB example 01 works fine to me when I run the run_example script. But I encountered a problem when trying to run the exactly same input by the command: mpirun -np 2 neb.x <H2+H.in> H2+H.out


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from string_methods : error #         1
     Neither a file to parse nor input files for each image found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



Could you please help me resolve this problem?


Best 


Jibiao Li


Yangtze Normal University, China


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         = "H2+H"
  outdir         = "/home/bmllzr/codes/espresso-6.1/tempdir",
  pseudo_dir     = "/home/bmllzr/codes/espresso-6.1/pseudo",
/
&SYSTEM
  ibrav                  = 0,
  nat                    = 3,
  ntyp                   = 1,
  ecutwfc                = 20.0D0,
  ecutrho                = 100.0D0,
  nspin                  = 2,
  starting_magnetization = 0.5D0,
  occupations            = "smearing",
  degauss                = 0.03D0,
/
&ELECTRONS
  conv_thr    = 1.D-8,
  mixing_beta = 0.3D0,
/
&IONS
/
ATOMIC_SPECIES
H  1.00794  HUSPBE.RRKJ3
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { bohr }
H   -4.56670009      0.00000000      0.00000000  1  0  0
H    0.00000000      0.00000000      0.00000000  0  0  0
H    1.55776676      0.00000000      0.00000000  1  0  0
LAST_IMAGE
ATOMIC_POSITIONS { bohr }
H   -1.55776676      0.00000000      0.00000000
H    0.00000000      0.00000000      0.00000000
H    4.56670009      0.00000000      0.00000000
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS { bohr }
  12.00000  0.00000  0.00000
   0.00000  5.00000  0.00000
   0.00000  0.00000  5.00000
END_ENGINE_INPUT
END
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