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Add Cu's init_surf examples. (#406)
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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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3 people committed May 19, 2021
1 parent 07a39f3 commit 85a5f35
Showing 1 changed file with 56 additions and 0 deletions.
56 changes: 56 additions & 0 deletions examples/init/cu.surf.hcp.111.json
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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"
}

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