<div dir="ltr">Dear users,<div>I'm trying to use pwneb to get the energy barrier for H diffucision. During the calculation process, the shape of the energy lines are inverse. Anyone can help me? </div><div>This is my input and partical output files. I fixed most of the atom coordinates during the calculation:</div>
<div>input:</div><div><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div><div>  restart_mode      = 'from_scratch'</div><div>  string_method     = 'neb',</div><div>  nstep_path        = 200,</div>
<div>  ds                = 2.D0,</div><div>  opt_scheme        = "broyden",</div><div>  num_of_images     = 8,</div><div>  k_max             = 0.3D0,</div><div>  k_min             = 0.2D0,</div><div>  CI_scheme         = "no-CI",</div>
<div>  first_last_opt    = T,</div><div>    use_freezing    = T,</div><div>  path_thr          = 0.1D0,</div><div>/</div><div>END_PATH_INPUT</div><div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div>  prefix         = "o2s1"</div>
<div>  outdir         = "/home/qwang/gamma/o2s1",</div><div>  pseudo_dir     = "/home/qwang/upf_files",</div></div><div><div>/</div><div>&SYSTEM</div><div>  ibrav                  = 0,</div><div>  nat                    = 57,</div>
<div>  ntyp                   = 4,</div><div>  ecutwfc                = 20.0D0,</div><div>  ecutrho                = 200.0D0,</div><div>  nspin                  = 1,</div><div>  occupations            = "smearing",</div>
<div>  degauss                = 0.02D0,</div><div>/</div><div>&ELECTRONS</div><div>  conv_thr    = 1.D-6,</div><div>  mixing_beta = 0.3D0,</div><div>/</div></div><div><br></div><div>+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++</div>
<div><div> initial path length           =  1.6662 bohr</div><div>     initial inter-image distance  =  0.2380 bohr</div><div><br></div><div>     string_method                 =    neb</div><div>     restart_mode                  =    from_scratch</div>
<div>     opt_scheme                    =    broyden</div><div>     num_of_images                 =    8</div><div>     nstep_path                    =    200</div><div>     CI_scheme                     =    no-CI</div><div>
     first_last_opt                =    T</div><div>     use_freezing                  =    T</div><div>     ds                            =    2.0000 a.u.</div><div>     k_max                         =    0.3000 a.u.</div>
<div>     k_min                         =    0.2000 a.u.</div><div>     suggested k_max               =    0.1542 a.u.</div><div>     suggested k_min               =    0.1028 a.u.</div><div>     path_thr                      =    0.1000 eV / A</div>
<div><br></div><div>     ------------------------------ iteration   1 ------------------------------</div><div><br></div><div>   activation energy (->) =   0.074378 eV</div></div><div><div>     activation energy (<-) =   0.114567 eV</div>
<div><br></div><div>     image        energy (eV)        error (eV/A)        frozen</div><div><br></div><div>         1     -31329.3593530            0.206048            T</div><div>         2     -31329.3438114            0.674173            F</div>
<div>         3     -31329.3051048            0.880209            F</div><div>         4     -31329.2849745            0.889871            F</div><div>         5     -31329.2951317            1.007016            F</div><div>
         6     -31329.3341754            1.005510            F</div><div>         7     -31329.3852650            0.751063            F</div><div>         8     -31329.3995411            0.268383            T</div></div><div>
<div>------------------------------ iteration  11 ------------------------------</div><div><br></div><div>     activation energy (->) =   0.000000 eV</div><div>     activation energy (<-) =   0.068136 eV</div><div><br>
</div><div>     image        energy (eV)        error (eV/A)        frozen</div><div><br></div><div>         1     -31329.3835222            0.702834            F</div><div>         2     -31329.3999854            0.245691            T</div>
<div>         3     -31329.4014347            0.421997            T</div><div>         4     -31329.4058445            0.119671            T</div><div>         5     -31329.4349819            0.211027            T</div><div>
         6     -31329.4612737            0.874308            F</div><div>         7     -31329.4686434            0.332488            T</div><div>         8     -31329.4516578            0.601341            F</div><div><br>
</div></div></div>