[Pw_forum] neb.x with intermediate images

[Patricia Alejandra Paredes-Olivera]

When I run neb.x with intermediate images I get a message of error:

forrtl: severe (24): end-of-file during read, unit 99, file
/home/patricia/neb/prueba.in
Image              PC                Routine            Line        Source
neb.x              000000000097F7DD  Unknown               Unknown  Unknown
neb.x              000000000097E2E5  Unknown               Unknown  Unknown
neb.x              0000000000914D29  Unknown               Unknown  Unknown
neb.x              00000000008AA1CA  Unknown               Unknown  Unknown
neb.x              00000000008A99C0  Unknown               Unknown  Unknown
neb.x              00000000008D5970  Unknown               Unknown  Unknown
neb.x              0000000000455233  path_gen_inputs_          164
 path_gen_inputs.f90
neb.x              0000000000436DD4  MAIN__                     89  neb.f90
neb.x              0000000000436C22  Unknown               Unknown  Unknown
libc.so.6          0000003F51A1D974  Unknown               Unknown  Unknown
neb.x              0000000000436B49  Unknown               Unknown  Unknown

The input file is the one provided with the example17 with 1 intermediate
image:

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         = "prueba"
  outdir         = "/tmp",
  pseudo_dir     = "/home/patricia/Programas/pwscf/pseudo",
/
&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-8,
  mixing_beta = 0.3D0,
/
&IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
H  1.00794  C.pbe-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {bohr}
 H   -2.4165936061    0.0000000000    0.0000000000
 H    0.0000000000    0.0000000000    0.0000000000
 H    0.8243346657    0.0000000000    0.0000000000
INTERMEDIATE_IMAGE 1
ATOMIC_POSITIONS {bohr}
H    0.0000000000    0.0000000000    0.0000000000
H    0.0000000000    0.0000000000    0.0000000000
H    0.0000000000    0.0000000000    0.0000000000
LAST_IMAGE
ATOMIC_POSITIONS {bohr}
 H   -0.8243346657    0.0000000000    0.0000000000
 H    0.0000000000    0.0000000000    0.0000000000
 H    2.4165936061    0.0000000000    0.0000000000
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

Thanks!

Patricia Paredes-Olivera
INFIQC
Universidad Nacional de Córdoba - Argentina.
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