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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