[Pw_forum] neb for finding Transition state

[Ravi Kiran]

Dear QE users,

I am trying to calculate Transition state using neb (pw.x) for hydrogen in
Nickel. I have tried 32 atoms of Nickel and 1 atom of hydrogen. My question
is can neb in QE find the Transition state?. I checked the out put files
obtained through neb, it only gives me Maximum energy. I am using the
following input for calculation.


BEGIN
BEGIN_PATH_INPUT
&PATH
  string_method     = 'neb',
  restart_mode      = 'from_scratch',
  nstep_path        = 40,
  ds                = 2.D0,
  opt_scheme        = "broyden",
  num_of_images     = 5,
   first_last_opt      = .TRUE.,
  minimum_image     = .TRUE.,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  path_thr          = 0.01D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&control
    calculation='relax',
    prefix='NiHeN',
    tprnfor =.t.,
   verbosity='low',
    pseudo_dir = '/home/ras256us/nebH',
    outdir='/home/ras256us/nebH/tmp',
/
 &SYSTEM
    nat = 33,
    ntyp = 2,
    degauss = 0.018,
    nspin = 2,
    starting_magnetization(1) = 0.0,
    starting_magnetization(2) = 0.5,
    ecutwfc = 45,
    nbnd=256,
    ibrav = 0,
    occupations = 'smearing',
    smearing = 'gauss',
    ecutrho = 700,
 /
 &ELECTRONS
    conv_thr = 1e-08,
    mixing_beta = 0.7,
    mixing_mode = 'local-TF',
 /
&IONS
 /
&CELL
/
ATOMIC_SPECIES
    H   1.00   H.pbe-vbc.UPF
    Ni 58.6934 Ni.pbe-nd-rrkjus.UPF
K_POINTS automatic
   3 3 3   0 0 0
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS crystal
Ni      0       0       0
Ni      0.25    0.25    0
Ni      0.25    0       0.25
Ni      0       0.25    0.25
Ni      0.5     0       0
Ni      0.75    0.25    0
Ni      0.75    0       0.25
Ni      0.5     0.25    0.25
Ni      0       0.5     0
Ni      0.25    0.75    0
Ni      0.25    0.5     0.25
Ni      0       0.75    0.25
Ni      0.5     0.5     0
Ni      0.75    0.75    0
Ni      0.75    0.5     0.25
Ni      0.5     0.75    0.25
Ni      0       0       0.5
Ni      0.25    0.25    0.5
Ni      0.25    0       0.75
Ni      0       0.25    0.75
Ni      0.5     0       0.5
Ni      0.75    0.25    0.5
Ni      0.75    0       0.75
Ni      0.5     0.25    0.75
Ni      0       0.5     0.5
Ni      0.25    0.75    0.5
Ni      0.25    0.5     0.75
Ni      0       0.75    0.75
Ni      0.5     0.5     0.5
Ni      0.75    0.75    0.5
Ni      0.75    0.5     0.75
Ni      0.5     0.75    0.75
H       0.75    0.5     0.5
LAST_IMAGE
ATOMIC_POSITIONS crystal
Ni      0       0       0
Ni      0.25    0.25    0
Ni      0.25    0       0.25
Ni      0       0.25    0.25
Ni      0.5     0       0
Ni      0.75    0.25    0
Ni      0.75    0       0.25
Ni      0.5     0.25    0.25
Ni      0       0.5     0
Ni      0.25    0.75    0
Ni      0.25    0.5     0.25
Ni      0       0.75    0.25
Ni      0.5     0.5     0
Ni      0.75    0.75    0
Ni      0.75    0.5     0.25
Ni      0.5     0.75    0.25
Ni      0       0       0.5
Ni      0.25    0.25    0.5
Ni      0.25    0       0.75
Ni      0       0.25    0.75
Ni      0.5     0       0.5
Ni      0.75    0.25    0.5
Ni      0.75    0       0.75
Ni      0.5     0.25    0.75
Ni      0       0.5     0.5
Ni      0.25    0.75    0.5
Ni      0.25    0.5     0.75
Ni      0       0.75    0.75
Ni      0.5     0.5     0.5
Ni      0.75    0.75    0.5
Ni      0.75    0.5     0.75
Ni      0.5     0.75    0.75
H       0.5     0.5     0.75
END_POSITIONS
CELL_PARAMETERS angstrom
    7.045800 0.000000 0.000000
    0.000000 7.045800 0.000000
    0.000000 0.000000 7.045800
END_ENGINE_INPUT
END

-- 
Thanks
Ravi
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