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input.json
48 lines (48 loc) · 1.15 KB
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input.json
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{
"system": {
"hr_file": "/home/bayu/Documents/Undergraduate_Thesis/Data/Sr10Nb10O34/hr_files/Sr10_Nb10_O34_5x1x8_hr.dat",
"atomic_position": "/home/bayu/Documents/Undergraduate_Thesis/Data/Sr10Nb10O34/atomic_position.csv",
"orbital_index": "/home/bayu/Documents/Undergraduate_Thesis/Data/Sr10Nb10O34/orbital_index.csv"
},
"generate_hamiltonian" : {
"bands" : true,
"dos" : true
},
"cell_parameter": {
"a": 10.86909,
"b": 62.64796145010459,
"c": 7.651098173301121,
"max_cell": [
3,
3,
3
]
},
"k-points": {
"nk": [
1,
1,
8
]
},
"DOS": {
"start": -50.0,
"stop": 25.0,
"num": 2,
"zero_plus": 0.01,
"step": 150
},
"BANDS" : {
"kpath" : [
[0.0, 0.0, 0.5],
[0.0, 0.0, 0.0],
[0.5, 0.0, 0.0],
[0.0, 0.0, 0.0],
[0.0, 0.5, 0.0]
],
"num" : [30,28,28,5]
},
"output": {
"loc": "/home/bayu/Documents/Undergraduate_Thesis/outdir"
}
}