Dear QE users,<br><br>I have no idea about calculating NEB with QE 4.3. <br><br>I used the following commands to perform NEB calculations, but error occurred<br clear="all"><br><b>~/bin/neb.x <<a href="http://neb.in">neb.in</a>> log.neb</b><br>
<br>error information is:<br><br><b> NO input file found, assuming nothing to parse.<br> Searching argument -input_images or --input_images<br> Number of input images:             0<br>[0] MPI Abort by user Aborting program !<br>
[0] Aborting program!</b><br><br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br>  restart_mode      = 'from_scratch'<br>  string_method     = 'neb',<br>  nstep_path        = 20,<br>
  ds                = 2.D0,<br>  opt_scheme        = "broyden",<br>  num_of_images     = 7,<br>  k_max             = 0.3D0,<br>  k_min             = 0.2D0,<br>  CI_scheme         = "auto",<br>  path_thr          = 0.1D0,<br>
/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br>  prefix         = "H2+H"<br>  outdir         = "./",<br>  pseudo_dir   = "/home/wangvei/works/quantum-espresso/pseudo",<br>/<br>&SYSTEM<br>
  ibrav                  = 0,<br>  celldm(1)              = 1.D0,<br>  nat                    = 3,<br>  ntyp                   = 1,<br>  ecutwfc                = 20.0D0,<br>  ecutrho                = 100.0D0,<br>  nspin                  = 2,<br>
  starting_magnetization = 0.5D0,<br>  occupations            = "smearing",<br>  degauss                = 0.03D0,<br>/<br>&ELECTRONS<br>  conv_thr    = 1.D-8,<br>  mixing_beta = 0.3D0,<br>/<br>&IONS<br>  pot_extrapolation = "second_order",<br>
  wfc_extrapolation = "second_order",<br>/<br>ATOMIC_SPECIES<br>H  1.00794  HUSPBE.RRKJ3<br>K_POINTS { gamma }<br>CELL_PARAMETERS { cubic }<br>  12.00000  0.00000  0.00000<br>   0.00000  5.00000  0.00000<br>   0.00000  0.00000  5.00000<br>
BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS { bohr }<br>H   -4.56670009      0.00000000      0.00000000  1  0  0<br>H    0.00000000      0.00000000      0.00000000  0  0  0<br>H    1.55776676      0.00000000      0.00000000  1  0  0<br>
LAST_IMAGE<br>ATOMIC_POSITIONS { bohr }<br>H   -1.55776676      0.00000000      0.00000000<br>H    0.00000000      0.00000000      0.00000000<br>H    4.56670009      0.00000000      0.00000000<br>END_POSITIONS<br>END_ENGINE_INPUT<br>
END<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><font face="Courier New">+---------------------------------------------------------+<br>Kawazoe's Lab                                              <br>
Institute for Materials Research (IMR),                    <br>Tohoku University2-1-1 Katahira, Aoba-ku, Sendai, Japan    <br>Phone: +81-022-215-2057                                    <br>Fax:   +81-022-215-2052                                    <br>
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