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docs/js/example/3pse/file/applications/espresso/7.2/pw.x.json
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{ | ||
"&CONTROL": { | ||
"calculation": "scf", | ||
"title": "", | ||
"verbosity": "low", | ||
"restart_mode": "from_scratch", | ||
"wf_collect": true, | ||
"tstress": true, | ||
"tprnfor": true, | ||
"outdir": "{{ JOB_WORK_DIR }}/outdir", | ||
"wfcdir": "{{ JOB_WORK_DIR }}/outdir", | ||
"prefix": "__prefix__", | ||
"pseudo_dir": "{{ JOB_WORK_DIR }}/pseudo" | ||
}, | ||
"&SYSTEM": { | ||
"ibrav": 0, | ||
"nat": 2, | ||
"ntyp": 2, | ||
"ecutwfc": 40, | ||
"ecutrho": 200, | ||
"occupations": "smearing", | ||
"degauss": 0.005, | ||
"starting_magnetization": [ | ||
0.01, | ||
0.02 | ||
], | ||
"Hubbard_occ": [ | ||
[ | ||
1, | ||
1, | ||
0 | ||
], | ||
[ | ||
1, | ||
2, | ||
0.02 | ||
] | ||
] | ||
}, | ||
"&ELECTRONS": { | ||
"diagonalization": "david", | ||
"diago_david_ndim": 4, | ||
"diago_full_acc": true, | ||
"mixing_beta": 0.3, | ||
"startingwfc": "atomic+random" | ||
}, | ||
"&IONS": null, | ||
"&CELL": null, | ||
"ATOMIC_SPECIES": { | ||
"values": [ | ||
{ | ||
"X": "Cs", | ||
"Mass_X": 132.90543, | ||
"PseudoPot_X": "Cs.upf" | ||
}, | ||
{ | ||
"X": "Cl", | ||
"Mass_X": 35.4527, | ||
"PseudoPot_X": "Cl.upf" | ||
} | ||
] | ||
}, | ||
"CELL_PARAMETERS": { | ||
"card_option": "angstrom", | ||
"values": { | ||
"v1": [ | ||
4.324582724, | ||
0, | ||
2.496799 | ||
], | ||
"v2": [ | ||
1.441527575, | ||
4.077255694, | ||
2.496799 | ||
], | ||
"v3": [ | ||
0, | ||
0, | ||
4.993598 | ||
] | ||
} | ||
}, | ||
"K_POINTS": { | ||
"card_option": "automatic", | ||
"values": { | ||
"nk1": 2, | ||
"nk2": 2, | ||
"nk3": 2, | ||
"sk1": 0, | ||
"sk2": 0, | ||
"sk3": 0 | ||
} | ||
} | ||
} |
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{ | ||
"xDataArray": [ | ||
0, | ||
1, | ||
2 | ||
], | ||
"yDataSeries": [ | ||
[ | ||
0, | ||
0.5, | ||
1 | ||
], | ||
[ | ||
0, | ||
2.5, | ||
5 | ||
] | ||
] | ||
} |
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{ | ||
"xAxis": { | ||
"label": "kpoint index" | ||
}, | ||
"xDataArray": [ | ||
0, | ||
1, | ||
2 | ||
], | ||
"yAxis": { | ||
"label": "eigenvalues", | ||
"units": "eV" | ||
}, | ||
"yDataSeries": [ | ||
[ | ||
0, | ||
0.5, | ||
1 | ||
], | ||
[ | ||
0, | ||
2.5, | ||
5 | ||
] | ||
] | ||
} |
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{ | ||
"dimensions": [ | ||
2, | ||
2, | ||
2 | ||
], | ||
"shifts": [ | ||
0, | ||
0, | ||
0 | ||
] | ||
} |
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@@ -0,0 +1,17 @@ | ||
[ | ||
[ | ||
1, | ||
0, | ||
0 | ||
], | ||
[ | ||
0, | ||
1, | ||
0 | ||
], | ||
[ | ||
0, | ||
0, | ||
1 | ||
] | ||
] |
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{ | ||
"a": [ | ||
5, | ||
0, | ||
0 | ||
], | ||
"b": [ | ||
0, | ||
5, | ||
0 | ||
], | ||
"c": [ | ||
0, | ||
0, | ||
5 | ||
] | ||
} |
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---|---|---|
@@ -0,0 +1,5 @@ | ||
[ | ||
0, | ||
5.5, | ||
0 | ||
] |
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---|---|---|
@@ -0,0 +1,5 @@ | ||
[ | ||
1, | ||
0, | ||
0 | ||
] |
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@@ -0,0 +1,12 @@ | ||
[ | ||
[ | ||
0, | ||
0.5, | ||
1 | ||
], | ||
[ | ||
0, | ||
2.5, | ||
5 | ||
] | ||
] |
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{ | ||
"a": 5.14, | ||
"alpha": 90, | ||
"b": 5.14, | ||
"beta": 90, | ||
"c": 5.14, | ||
"gamma": 90 | ||
} |
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[ | ||
true, | ||
false, | ||
false | ||
] |
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@@ -0,0 +1,5 @@ | ||
[ | ||
1, | ||
0, | ||
0 | ||
] |
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[ | ||
{ | ||
"id": 1 | ||
}, | ||
{ | ||
"id": 2 | ||
} | ||
] |
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{ | ||
"label": "energy", | ||
"units": "eV" | ||
} |
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@@ -0,0 +1,3 @@ | ||
{ | ||
"value": 0.1 | ||
} |
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{ | ||
"value": "example string" | ||
} |
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{ | ||
"_id": "nDAavgjrT5ezwFgod", | ||
"owner": { | ||
"_id": "HtxACY2wX4b2hS8Rv", | ||
"cls": "Account", | ||
"slug": "exabyte" | ||
}, | ||
"title": "My Calculation" | ||
} |
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@@ -0,0 +1,38 @@ | ||
{ | ||
"authors": [ | ||
{ | ||
"affiliation": "Exabyte Inc.", | ||
"first": "John", | ||
"last": "Doe" | ||
} | ||
], | ||
"conditions": [ | ||
{ | ||
"name": "pressure", | ||
"scalar": [ | ||
{ | ||
"value": "1.2" | ||
}, | ||
{ | ||
"value": "3.3" | ||
} | ||
], | ||
"units": "kbar" | ||
} | ||
], | ||
"method": "DFT", | ||
"references": [ | ||
{ | ||
"authors": [ | ||
{ | ||
"affiliation": "Exabyte Inc.", | ||
"first": "John", | ||
"last": "Doe" | ||
} | ||
], | ||
"doi": "10.1000/xyz123" | ||
} | ||
], | ||
"timestamp": 141182979832, | ||
"title": "Experiment 1" | ||
} |
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{ | ||
"name": "pressure", | ||
"scalar": [ | ||
{ | ||
"value": "1.2" | ||
}, | ||
{ | ||
"value": "3.3" | ||
} | ||
], | ||
"units": "kbar" | ||
} |
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{ | ||
"latitude": 24.3423424, | ||
"longitude": 43.234232 | ||
} |
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---|---|---|
@@ -0,0 +1,10 @@ | ||
{ | ||
"authors": [ | ||
{ | ||
"affiliation": "Exabyte Inc.", | ||
"first": "John", | ||
"last": "Doe" | ||
} | ||
], | ||
"doi": "10.1000/xyz123" | ||
} |
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---|---|---|
@@ -0,0 +1,5 @@ | ||
{ | ||
"affiliation": "Exabyte Inc.", | ||
"first": "John", | ||
"last": "Doe" | ||
} |
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@@ -0,0 +1,4 @@ | ||
{ | ||
"end": "2", | ||
"start": "1" | ||
} |
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---|---|---|
@@ -0,0 +1,9 @@ | ||
{ | ||
"_id": "nDAavgjrT5ezwFgod", | ||
"owner": { | ||
"_id": "HtxACY2wX4b2hS8Rv", | ||
"cls": "Account", | ||
"slug": "exabyte" | ||
}, | ||
"title": "My Calculation" | ||
} |
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---|---|---|
@@ -0,0 +1,9 @@ | ||
{ | ||
"_id": "nDAavgjrT5ezwFgod", | ||
"owner": { | ||
"_id": "HtxACY2wX4b2hS8Rv", | ||
"cls": "Account", | ||
"slug": "exabyte" | ||
}, | ||
"title": "My Calculation" | ||
} |
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