<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>
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