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* Add Cu's init_surf examples. * Delete personal information * Update examples/init/cu.surf.hcp.111.json Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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{ | ||
"_comments": "This is an example to generate Cu-hcp surface configurations.", | ||
"_comments": "This example is used in Computer Physics Communications, 2020, 107206.", | ||
"_comments" : "Last modified on 2019.8.27 by Yuzhi Zhang.", | ||
"stages": [ | ||
1, | ||
2 | ||
], | ||
"cell_type": "hcp", | ||
"latt": 3.63, | ||
"super_cell": [ | ||
1, | ||
1, | ||
1 | ||
], | ||
"z_min": 10, | ||
"vacuum_max": 10, | ||
"vacuum_resol": [ | ||
0.5, | ||
1 | ||
], | ||
"mid_point": 4.0, | ||
"millers": [ | ||
[ | ||
1, | ||
0, | ||
0 | ||
], | ||
[ | ||
1, | ||
1, | ||
0 | ||
], | ||
[ | ||
0, | ||
0, | ||
1 | ||
] | ||
], | ||
"elements": [ | ||
"Cu" | ||
], | ||
"potcars": [ | ||
"PATH/POTCAR" | ||
], | ||
"relax_incar" : "PATH/INCAR_surf_rlx", | ||
"scale": [ | ||
0.96,0.98, 1.0,1.02, 1.04, 1.06 | ||
], | ||
"skip_relax": false, | ||
"pert_numb": 20, | ||
"pert_box": 0.03, | ||
"pert_atom": 0.01, | ||
"lmp_cmd" : "PATH/lmp_serial", | ||
"_comment": "that's all" | ||
} |