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AnguseZhangamcadmusnjzjz
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Add Cu's init_surf examples. (#406)
* 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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examples/init/cu.surf.hcp.111.json

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{
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"_comments": "This is an example to generate Cu-hcp surface configurations.",
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"_comments": "This example is used in Computer Physics Communications, 2020, 107206.",
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"_comments" : "Last modified on 2019.8.27 by Yuzhi Zhang.",
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"stages": [
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1,
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2
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],
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"cell_type": "hcp",
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"latt": 3.63,
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"super_cell": [
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1,
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1,
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1
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],
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"z_min": 10,
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"vacuum_max": 10,
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"vacuum_resol": [
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0.5,
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1
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],
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"mid_point": 4.0,
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"millers": [
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[
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1,
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0,
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0
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],
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[
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1,
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1,
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0
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],
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[
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0,
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0,
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1
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]
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],
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"elements": [
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"Cu"
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],
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"potcars": [
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"PATH/POTCAR"
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],
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"relax_incar" : "PATH/INCAR_surf_rlx",
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"scale": [
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0.96,0.98, 1.0,1.02, 1.04, 1.06
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],
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"skip_relax": false,
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"pert_numb": 20,
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"pert_box": 0.03,
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"pert_atom": 0.01,
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"lmp_cmd" : "PATH/lmp_serial",
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"_comment": "that's all"
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}

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