diff --git a/tests/data/lattice_ibrav0_cell_parameters_int.in b/tests/data/lattice_ibrav0_cell_parameters_int.in index a9a0f11..5e74490 100644 --- a/tests/data/lattice_ibrav0_cell_parameters_int.in +++ b/tests/data/lattice_ibrav0_cell_parameters_int.in @@ -1,6 +1,9 @@ &control calculation = 'scf' / +&system + ibrav = 0 +/ ATOMIC_SPECIES Na 22.99 Na.upf ATOMIC_POSITIONS crystal diff --git a/tests/data/ref/lattice_ibrav0_cell_parameters_int.json b/tests/data/ref/lattice_ibrav0_cell_parameters_int.json index cbf6cf1..433b07a 100644 --- a/tests/data/ref/lattice_ibrav0_cell_parameters_int.json +++ b/tests/data/ref/lattice_ibrav0_cell_parameters_int.json @@ -1,41 +1,6 @@ { "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, @@ -43,141 +8,74 @@ ] ], "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, - 0.5 - ], - [ - 0.5, - 0.0, - 0.0 - ], - [ - 0.0, - 0.5, - 0.0 - ], - [ - 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 ], [ 0.0, - 5.690301476175671, + 5.7, 0.0 ], [ 0.0, 0.0, - 5.690301476175671 + 5.7 ] ], "cell_parameters": { "cell": [ [ - 5.690301476175671, + 5.7, 0.0, 0.0 ], [ 0.0, - 5.690301476175671, + 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": [ @@ -185,41 +83,6 @@ 0.0, 0.0, 0.0 - ], - [ - 0.0, - 2.8451507380878356, - 2.8451507380878356 - ], - [ - 2.8451507380878356, - 0.0, - 2.8451507380878356 - ], - [ - 2.8451507380878356, - 2.8451507380878356, - 0.0 - ], - [ - 2.8451507380878356, - 2.8451507380878356, - 2.8451507380878356 - ], - [ - 2.8451507380878356, - 0.0, - 0.0 - ], - [ - 0.0, - 2.8451507380878356, - 0.0 - ], - [ - 0.0, - 0.0, - 2.8451507380878356 ] ] }