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example.json
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{
"global": {
"mode": "test",
"pseudo_dir": "/root/abacus-develop/pseudopotentials",
"orbital_dir": "/root/abacus-develop/numerical_orbitals",
"cache_dir": "./apns_cache",
"out_dir": "/root/documents/simulation/abacus/normconserving-elem300Ry-xyeos"
},
"credentials": {
"materials_project": {
"api_key": "register to get your API key: https://www.materialsproject.org/dashboard"},
"abacustest": {
"bohrium.account": "register your account on Bohrium: https://bohrium.dp.tech/",
"bohrium.password": "then you type your password here",
"project_id": "your project id where fees will be charged",
"ncores": 32,
"memory": 64
}
},
"abacus": [
{
"ecutwfc": "auto",
"calculation": "relax",
"basis_type": "pw",
"cal_force": 1,
"cal_stress": 1,
"nspin": 1,
"symmetry": 1,
"ks_solver": "dav",
"out_chg": -1
},
{
"ecutwfc": [20, 30, 40, 50, 60, 70, 80, 90, 100, 150, 200],
"calculation": "scf",
"cal_force": 1,
"cal_stress": 1,
"basis_type": "pw",
"ks_solver": "cg",
"out_chg": -1
},
{
"ecutwfc|ecutrho": [[20, 320], [30, 480], [40, 640], [50, 800], [60, 960], [70, 1120], [80, 1280], [90, 1440], [100, 1600], [150, 2400], [200, 3200]],
"calculation": "scf",
"nspin": 2,
"cal_force": 1,
"cal_stress": 1,
"symmetry": 1,
"basis_type": "pw",
"ks_solver": "dav",
"out_chg": -1
},
{
"ecutwfc": [30, 40, 50],
"ecutrho": [300, 400, 500],
"calculation": "scf",
"out_chg": -1
}
],
"qespresso": [
{
"control": {
"outdir": "./out",
"prefix": "test",
"pseudo_dir": "./",
"verbosity": "high",
"restart_mode": "from_scratch",
"calculation": "scf",
"tstress": ".true.",
"tprnfor": ".true."
},
"system": {
"ibrav": 0,
"ecutwfc|ecutrho": [[20, 160], [30, 240], [40, 320], [50, 400], [60, 480], [70, 560], [80, 640], [90, 720], [100, 800], [150, 1200], [200, 1600]],
"occupations": "smearing",
"smearing": "gaussian",
"degauss": 0.01
},
"electrons": {
"mixing_mode": "plain",
"conv_thr": 1.0e-6,
"diagonalization": "david"
},
"ions": {},
"cell": {}
}
],
"atomsets": [
{
"Co": [["NC", "pslibrary"], null],
"Ag": [["NC"], null],
"Cd": [["NC"], null],
"In": [["NC"], null],
"Nb": [["NC"], null],
"Pd": [["NC"], null],
"Rh": [["NC"], null],
"Mn": [["NC", "PD04", "high"], null],
"Fe": [["NC", "PD04", "high"], null],
"Cr": [["NC"], null],
"O": [["sg15", "1.0", "sr"], null]
},
{
"Ti": [["US"], null],
"O": [["US"], null],
"Sr": [["US"], null]
},
{
"__element__": ["Cs", "Ba", "La", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi"],
"__tags__": [["US"], null]
}
],
"strusets": [
{
"calculator": "abacus", "calcset": 0,
"atomset": 0,
"database": "materials_project",
"desc": [["from_scratch", "CoO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]],
["from_scratch", "AgO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]],
["from_scratch", "CdO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]],
["from_scratch", "InO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]],
["from_scratch", "NbO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]],
["from_scratch", "PdO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]],
["from_scratch", "RhO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]],
["from_scratch", "MnO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]],
["from_scratch", "FeO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]],
["from_scratch", "CrO_xy", [0.94, 0.96, 0.98, 1.00, 1.02, 1.04, 1.06], [0.08]]]
}
]
}