Index of /data/material-modelling/NiHO2_625074.cif-EMT-stefanss-20260824-132722

	Name	Last modified	Size	Description
	Parent Directory		-
	NiHO2_625074.cif	2026-08-24 13:24	1.2K
	config.toml	2026-08-24 13:24	530
	settings.toml	2026-08-24 13:24	2.4K
	data/	2026-08-24 13:24	-
	properties.h5	2026-08-24 13:24	17K
	properties.toml	2026-08-24 13:24	5.4K
	README.html	2026-08-24 13:24	7.5K
	material-modelling-log.txt	2026-08-24 13:24	2.8K

H4Ni2O4 computation [EMT]

This page presents an overview of the calculation performed for the material H4Ni2O4.

The following computations are requested:

• ELECTRONS

The calculator being used is: EMT which detailed configuration follows:

• Calculator

  {'atoms': Atoms(symbols='Ni2H4O4', pbc=True, cell=[[5.476304, 0.0, 0.0], [0.0, 3.16485, 0.0], [-0.5371879995612093, 0.0, 4.701560995972139]], spacegroup_kinds=..., calculator=EMT(...)), 'results': {}, 'parameters': {'asap_cutoff': False}, '_directory': '.', 'prefix': None, 'get_spin_polarized': >, 'use_cache': False, 'rc': 5.376798323827276, 'rc_list': 5.876798323827276, 'acut': 23.858454772693438, 'ia2iz': array([2, 2, 0, 0, 0, 0, 1, 1, 1, 1]), 'par': defaultdict(. at 0x7f97cfecd760>, {'Z': array([ 1., 8., 28.]), 'E0': array([-3.21, -4.6 , -4.44]), 's0': array([0.69322215, 1.03189556, 1.37586075]), 'V0': array([0.132, 0.332, 3.673]), 'eta2': array([5.01155369, 3.12182756, 3.1539529 ]), 'kappa': array([5.27233589, 5.27233589, 5.20997493]), 'lambda': array([7.35481408, 3.57536183, 3.68118649]), 'n0': array([0.03691339, 0.05736084, 0.06950785]), 'inv12gamma1': array([0.07883146, 0.07767759, 0.08124183]), 'neghalfv0overgamma2': array([-0.05289484, -0.15232381, -1.77235063])}), 'chi': array([[1. , 1.55393053, 1.88299817], [0.64352941, 1. , 1.21176471], [0.53106796, 0.82524272, 1. ]]), 'energies': array([0.e+000, 0.e+000, 0.e+000, 0.e+000, 5.e-324, 5.e-324, 5.e-324, 5.e-324, 1.e-323, 1.e-323]), 'forces': array([[0.5 , 0.45154 , 0. ], [0. , 0.95154 , 0. ], [0.305326, 0.914466, 0.579327], [0.694674, 0.914466, 0.420673], [0.805326, 0.414466, 0.579327], [0.194674, 0.414466, 0.420673], [0.310319, 0.951288, 0.783423], [0.689681, 0.951288, 0.216577], [0.810319, 0.451288, 0.783423], [0.189681, 0.451288, 0.216577]]), 'stress': array([[ 6.2 , 0. , 44.96042235], [ 0. , 6.2 , 28.36019509], [ 0. , 0. , 1. ]]), 'deds': array([4.9e-324, 4.9e-324, 4.9e-324, 4.9e-324, 4.0e-323, 4.0e-323, 4.0e-323, 4.0e-323, 1.4e-322, 1.4e-322]), 'nl': }

The setting used are:

• Settings

  {'version': '26.06.01', 'atoms': '/var/lib/material-modelling/data/NiHO2_625074.cif-EMT-stefanss-20260824-132722/NiHO2_625074.cif', 'calculator': 'EMT', 'compute': 'ELECTRONS', 'convergence': 1e-05, 'directory': '/var/lib/material-modelling/data/NiHO2_625074.cif-EMT-stefanss-20260824-132722', 'displacement': 0.01, 'ecut': None, 'eigensolver': 'rmm-diis', 'epoints': 101, 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([3, 3, 3]), 'label': 'H4Ni2O4', 'log': None, 'maxiter': None, 'mpi': 48, 'nbands': None, 'occupations': 0.13, 'potentials': None, 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'start_date': 'Mon Aug 24 13:27:27 2026', 'supercell': array([2, 2, 2]), 'tolerance': 1e-05, 'to_all': 'True', 'to_hdf5': True, 'to_html': True, 'to_json': True, 'to_mat': True, 'to_npy': True, 'to_nrrd': True, 'to_mccode': True, 'to_png': True, 'to_svg': True, 'to_toml': True, 'temperature': 300, 'wpoints': 51, 'xc': 'PBE', 'xray_energy': 38, 'xray_polar': array([1, 0, 0]), 'smearing': 'semiconductor', 'user_id': 'stefanss', 'user_ip': ' [172.16.100.116]', 'chemical_symbols': ['Ni', 'Ni', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O'], 'chemical_formula': 'H4Ni2O4', 'cell_parameters': array([ 5.476304 , 3.16485 , 4.73215033, 90. , 96.51819874, 90. ]), 'kpts_density': np.int64(2160), 'Atoms': Atoms(symbols='Ni2H4O4', pbc=True, cell=[[5.476304, 0.0, 0.0], [0.0, 3.16485, 0.0], [-0.5371879995612093, 0.0, 4.701560995972139]], spacegroup_kinds=..., calculator=EMT(...)), 'mpirun': '/usr/bin/mpirun -np 48'}

Lattice cell on Mon Aug 24 13:27:28 2026

• [bravais_lattice.svg]
• [H4Ni2O4.png]
• [H4Ni2O4.html]
• [H4Ni2O4.cif]
• [H4Ni2O4.json]
• This is H4Ni2O4 MCL(a=3.16485, b=4.73215, c=5.4763, alpha=83.4818)
• Lattice cell parameters [a,b,c, alpha,beta,gamma]=[ 5.476304 3.16485 4.73215033 90. 96.51819874 90. ]
• The Bravais lattice is shown in [bravais_lattice.svg]. The red path connects special points in the Brillouin Zone.

Ground state on Mon Aug 24 13:27:28 2026

• [properties.h5]
• [ground-state.toml]
• Energies are e.g. in [eV].
• Refer to the ASE documentation to learn about signification and units.

Properties:

• {'angular_momentum': array([0., 0., 0.]), 'center_of_mass': array([1.77283875, 2.21744208, 0.86249262]), 'charges': None, 'dipole_moment': None, 'Fermi_level': None, 'kinetic_energy': 0.0, 'magnetic_moment': None, 'momenta': array([[0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.]]), 'moments_of_inertia': array([338.86367024, 591.23765273, 810.54702679]), 'potential_energy': np.float64(8.625249521327564), 'stress': array([-3.09561023e-02, -4.31230332e-02, -5.76241363e-01, 3.26993197e-17, 3.38125309e-02, -1.49233223e-17]), 'total_energy': np.float64(8.625249521327564)}

Electronic density of states on Mon Aug 24 13:27:28 2026

Electronic band structure along k-path on Mon Aug 24 13:27:28 2026

End of calculation on Mon Aug 24 13:27:28 2026

• [properties.h5]
• [properties.toml]

The computation results are available as an HDF5 file. View it with silx view properties.h5

(c) Synchrotron SOLEIL GRADES/EXP