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example_comment_in_namelist.json
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example_comment_in_namelist.json
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{
"atomic_positions": {
"fixed_coords": [
[
false,
false,
false
]
],
"names": [
"Si"
],
"positions": [
[
0.0,
0.0,
0.0
]
],
"units": "bohr"
},
"atomic_species": {
"masses": [
28.086
],
"names": [
"Si"
],
"pseudo_file_names": [
"Si.pbe-n-rrkjus_psl.1.0.0.UPF"
]
},
"cell": [
[
-10.787620176406609,
10.787620176406609,
10.787620176406609
],
[
10.787620176406609,
-10.787620176406609,
10.787620176406609
],
[
10.787620176406609,
10.787620176406609,
-10.787620176406609
]
],
"cell_parameters": {
"cell": [
[
-1.0,
1.0,
1.0
],
[
1.0,
-1.0,
1.0
],
[
1.0,
1.0,
-1.0
]
],
"units": "alat"
},
"k_points": {
"offset": [
0.5,
0.5,
0.5
],
"points": [
6,
6,
6
],
"type": "automatic"
},
"namelists": {
"CONTROL": {
"calculation": "scf",
"prefix": "Si_exc1",
"pseudo_dir": "pseudo/"
},
"SYSTEM": {
"celldm(1)": 20.385647759,
"ecutwfc": 30,
"ibrav": 0,
"nat": 1,
"ntyp": 1
}
},
"positions_angstrom": [
[
0.0,
0.0,
0.0
]
]
}