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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,6 +1,9 @@ | ||
| &control | ||
| calculation = 'scf' | ||
| / | ||
| &system | ||
| ibrav = 0 | ||
| / | ||
| ATOMIC_SPECIES | ||
| Na 22.99 Na.upf | ||
| ATOMIC_POSITIONS crystal | ||
|
|
||
163 changes: 13 additions & 150 deletions
163
tests/data/ref/lattice_ibrav0_cell_parameters_int.json
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,225 +1,88 @@ | ||
| { | ||
| "atomic_positions": { | ||
| "fixed_coords": [ | ||
| [ | ||
| false, | ||
| false, | ||
| false | ||
| ], | ||
| [ | ||
| false, | ||
| false, | ||
| false | ||
| ], | ||
| [ | ||
| false, | ||
| false, | ||
| false | ||
| ], | ||
| [ | ||
| false, | ||
| false, | ||
| false | ||
| ], | ||
| [ | ||
| false, | ||
| false, | ||
| false | ||
| ], | ||
| [ | ||
| false, | ||
| false, | ||
| false | ||
| ], | ||
| [ | ||
| false, | ||
| false, | ||
| false | ||
| ], | ||
| [ | ||
| false, | ||
| false, | ||
| false | ||
| ] | ||
| ], | ||
| "names": [ | ||
| "Na", | ||
| "Na", | ||
| "Na", | ||
| "Na", | ||
| "Cl", | ||
| "Cl", | ||
| "Cl", | ||
| "Cl" | ||
| "Na" | ||
| ], | ||
| "positions": [ | ||
| [ | ||
| 0.0, | ||
| 0.0, | ||
| 0.0 | ||
| ], | ||
| [ | ||
| 0.0, | ||
| 0.5, | ||
| 0.5 | ||
| ], | ||
| [ | ||
| 0.5, | ||
| 0.0, | ||
| 0.5 | ||
| ], | ||
| [ | ||
| 0.5, | ||
| 0.5, | ||
| 0.0 | ||
| ], | ||
| [ | ||
| 0.5, | ||
| 0.5, | ||
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| ], | ||
| [ | ||
| 0.0, | ||
| 0.0, | ||
| 0.5 | ||
| ] | ||
| ], | ||
| "units": "crystal" | ||
| }, | ||
| "atomic_species": { | ||
| "masses": [ | ||
| 22.98976928, | ||
| 35.453 | ||
| 22.99 | ||
| ], | ||
| "names": [ | ||
| "Na", | ||
| "Cl" | ||
| "Na" | ||
| ], | ||
| "pseudo_file_names": [ | ||
| "Na.paw.z_9.ld1.psl.v1.0.0-low.upf", | ||
| "Cl.pbe-n-rrkjus_psl.1.0.0.UPF" | ||
| "Na.upf" | ||
| ] | ||
| }, | ||
| "cell": [ | ||
| [ | ||
| 5.690301476175671, | ||
| 5.7, | ||
| 0.0, | ||
| 0.0 | ||
| ], | ||
| [ | ||
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| [ | ||
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| 5.690301476175671 | ||
| 5.7 | ||
| ] | ||
| ], | ||
| "cell_parameters": { | ||
| "cell": [ | ||
| [ | ||
| 5.690301476175671, | ||
| 5.7, | ||
| 0.0, | ||
| 0.0 | ||
| ], | ||
| [ | ||
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| 5.7, | ||
| 0.0 | ||
| ], | ||
| [ | ||
| 0.0, | ||
| 0.0, | ||
| 5.690301476175671 | ||
| 5.7 | ||
| ] | ||
| ], | ||
| "units": "angstrom" | ||
| }, | ||
| "k_points": { | ||
| "offset": [ | ||
| 0.5, | ||
| 0.5, | ||
| 0.5 | ||
| ], | ||
| "points": [ | ||
| 8, | ||
| 8, | ||
| 8 | ||
| ], | ||
| "type": "automatic" | ||
| "type": "gamma" | ||
| }, | ||
| "namelists": { | ||
| "CONTROL": { | ||
| "calculation": "scf", | ||
| "outdir": "./out_nacl", | ||
| "prefix": "nacl", | ||
| "pseudo_dir": "./pseudo/", | ||
| "tprnfor": true, | ||
| "tstress": true | ||
| }, | ||
| "ELECTRONS": { | ||
| "conv_thr": 1e-09, | ||
| "diagonalization": "david" | ||
| "calculation": "scf" | ||
| }, | ||
| "SYSTEM": { | ||
| "ecutwfc": 70.0, | ||
| "ibrav": 0, | ||
| "nat": 8, | ||
| "ntyp": 2 | ||
| "ibrav": 0 | ||
| } | ||
| }, | ||
| "positions_angstrom": [ | ||
| [ | ||
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| 0.0, | ||
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| ], | ||
| [ | ||
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| 2.8451507380878356, | ||
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| 2.8451507380878356, | ||
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| ] | ||
| ] | ||
| } |