[Pw_forum] NEB error

[Chenghua Sun]

Hi Jin,

Please find the input used in my job.

I used the following line to run neb.x.

mpirun -np 2  neb.x -inp input > out          (please make sure the -inp has been included.)
(out is used to write the calculated result.)

Good luck.

Chenghua

----------------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     = 5,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  CI_scheme         = "auto",
  path_thr          = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_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
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
********************************************************************************************************

________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of Jin Qu [qujin1797 at gmail.com]
Sent: Saturday, 11 June 2011 1:49 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] NEB error

Dear Chenghua,could you please tell me how did you modify your input file or script that made the program work.

Many thanks
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