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