[Pw_forum] NEB error

[Chenghua Sun]

Dear All,

When I run neb.x, I got the some error with the current QE4.3. Could you please help me?

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from string_methods : error #         1
     Nor file to parse nor input images found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


My input file:

BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 20,
  ds                = 2.D0,
  opt_scheme        = "broyden",
  num_of_images     = 3,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  CI_scheme         = "auto",
  path_thr          = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
  prefix         = "neb-test"
  outdir         = "./tmp",
  pseudo_dir     = '/short/q96/QE-potential',
/
&SYSTEM
  ibrav                  = 0,
  celldm(1)              = 1.D0,
  nat                    = 3,
  ntyp                   = 1,
  ecutwfc                = 20.0D0,
  ecutrho                = 100.0D0,
  occupations            = "smearing",
  degauss                = 0.03D0,
/
&ELECTRONS
  conv_thr    = 1.D-6,
  mixing_beta = 0.3D0,
/
&IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
H  1.00794  H-PBE.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {bohr}
H -4.5667009   0.0000000   0.000000  1  0  0
H  0.0000000   0.0000000   0.000000  0  0  0
H  1.5577667   0.0000000   0.000000  1  0  0
INTERMEDIATE_IMAGE 1
ATOMIC_POSITIONS {bohr}
H   -3.0000000000    0.0000000000    0.0000000000
H    0.0000000000    0.0000000000    0.0000000000
H    3.0000000000    0.0000000000    0.0000000000
LAST_IMAGE
ATOMIC_POSITIONS {bohr}
H  -1.557766   0.0000000   0.000000
H   0.000000   0.0000000   0.000000
H   4.566700   0.0000000   0.000000
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS { cubic }
  12.00000  0.00000  0.00000
   0.00000  5.00000  0.00000
   0.00000  0.00000  5.00000
END_ENGINE_INPUT
END

********************************************************************************************************
Chenghua Sun, PhD
ARC Centre of Excellence for Functional Nanomaterials
Centre for Computational Molecular Science
Australian Institute for Bioengineering and Nanotechnology,
AIBN Building 75, The University of Queensland
Qld 4072, Brisbane, Australia
Tel (617) 33463972;                Fax (617) 33463992
email: c.sun1 at uq.edu.au<mailto:c.sun1 at uq.edu.au>   Web: http://web.aibn.uq.edu.au/cbn
********************************************************************************************************
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