Index of /data/material-modelling/MnO2-Pyrolusite.cif-QuantumEspresso-farhi-20261030-164857

Name	Last modified	Size

Parent Directory		-
Mn2O4.hub6	2026-11-01 14:06	10M
Mn2O4.hub1	2026-11-01 14:05	10M
Mn2O4.hub7	2026-11-01 14:06	10M
Mn2O4.hub2	2026-11-01 14:05	10M
Mn2O4.hub8	2026-11-01 14:06	9.9M
Mn2O4.hub3	2026-11-01 14:05	9.9M
Mn2O4.hub9	2026-11-01 14:06	9.8M
Mn2O4.hub4	2026-11-01 14:05	9.8M
Mn2O4.hub10	2026-11-01 14:06	9.7M
Mn2O4.hub5	2026-11-01 14:05	9.7M
Mn2O4.xml	2026-11-01 13:42	1.0M
espresso.pwo	2026-11-02 10:20	211K
espresso.pwi	2026-11-01 14:06	92K
README.html	2026-11-01 14:06	16K
settings.toml	2026-10-30 16:43	2.2K
MnO2-Pyrolusite.cif	2026-10-30 16:43	2.1K
material-modelling-log.txt	2026-11-01 14:06	2.0K
config.toml	2026-10-30 16:43	638
espresso.err	2026-11-01 14:06	0
data/	2026-11-01 14:06	-
Mn2O4.save/	2026-11-01 14:05	-

Mn2O4 computation [ESPRESSO]

This page presents an overview of the calculation performed for Mn2O4.

NOTE: This page is refreshed every 3 min as results are produced. Reload manually (Ctrl-R) to force update.

The following computations are requested:

ELECTRONS_ELECTRONS_3D_PHONONS_PHONONS_3D_DIFFRACTION_FLUORESCENCE_XAS

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

Calculator Configuration

{'template': , 'profile': , 'directory': PosixPath('/var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi-20261030-164857'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi-20261030-164857', 'prefix': 'Mn2O4', 'verbosity': 'high', 'tstress': True, 'tprnfor': True, 'disk_io': 'low'}, 'system': {'ecutwfc': 30.0, 'occupations': 'smearing', 'nosym': True, 'noinv': True, 'input_dft': 'PBE', 'smearing': 'mv', 'degauss': 0.009554823852044876, 'lda_plus_u': True, 'lda_plus_u_kind': 0, 'U_projection_type': 'atomic', 'Hubbard_U(1)': 3.9}, 'electrons': {'conv_thr': 7.349864501572982e-07, 'electron_maxstep': 200, 'diagonalization': 'david', 'mixing_beta': 0.3}}, 'kpts': (np.int64(3), np.int64(3), np.int64(3)), 'pseudopotentials': {'Mn': 'mn_pbe_v1.5.uspp.F.UPF', 'Mn1': 'mn_pbe_v1.5.uspp.F.UPF', 'Mn2': 'mn_pbe_v1.5.uspp.F.UPF', 'Mn3': 'mn_pbe_v1.5.uspp.F.UPF', 'Mn4': 'mn_pbe_v1.5.uspp.F.UPF', 'Mn5': 'mn_pbe_v1.5.uspp.F.UPF', 'Mn6': 'mn_pbe_v1.5.uspp.F.UPF', 'Mn7': 'mn_pbe_v1.5.uspp.F.UPF', 'Mn8': 'mn_pbe_v1.5.uspp.F.UPF', 'Mn9': 'mn_pbe_v1.5.uspp.F.UPF', 'O': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'O1': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'O2': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'O3': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'O4': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'O5': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'O6': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'O7': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'O8': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'O9': 'O.pbe-n-kjpaw_psl.0.1.UPF'}}, 'atoms': Atoms(symbols='Mn2O4', pbc=True, cell=[4.396, 4.396, 2.871], initial_magmoms=..., spacegroup_kinds=..., calculator=Espresso(...)), 'results': {}, 'use_cache': True}

The setting used are:

Settings

{'version': '26.10.30', 'atoms': '/var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi-20261030-164857/MnO2-Pyrolusite.cif', 'calculator': 'ESPRESSO', 'compute': 'ELECTRONS_ELECTRONS_3D_PHONONS_PHONONS_3D_DIFFRACTION_FLUORESCENCE_XAS', 'convergence': 1e-05, 'diffraction_B': 0, 'diffraction_bins': 10000, 'diffraction_qmax': 25, 'directory': '/var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi-20261030-164857', 'displacement': 0.01, 'ecut': 408.17079, 'eigensolver': 'dav', 'epoints': 101, 'hubbard': 'auto', 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([3, 3, 3]), 'label': 'Mn2O4', 'log': None, 'maxiter': None, 'mpi': 10, 'mpirun': '/usr/bin/mpirun -np 10', 'nbands': None, 'occupations': 0.13, 'parallel_displacements': 'auto', 'potentials': '/usr/share/espresso/pseudo', 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'spin': 'auto', 'start_date': 'Fri Oct 30 16:49:01 2026', 'supercell': array([2, 2, 2]), 'temperature': 300, 'to_all': 'True', 'to_hdf5': True, 'to_html': True, 'to_json': True, 'tolerance': 1e-05, 'to_mat': True, 'to_mccode': True, 'to_npy': True, 'to_nrrd': True, 'to_png': True, 'to_svg': True, 'to_toml': True, 'wpoints': 51, 'xas_bins': 10000, 'xas_emax': None, 'xas_emin': None, 'xc': 'PBE', 'xray_energy': 38, 'xray_polar': array([1, 0, 0]), 'smearing': 'semiconductor', 'user_id': 'farhi', 'user_ip': ' [195.221.10.47]', 'chemical_symbols': ['Mn', 'Mn', 'O', 'O', 'O', 'O'], 'chemical_formula': 'Mn2O4', 'cell_parameters': array([ 4.396,  4.396,  2.871, 90.   , 90.   , 90.   ]), 'kpts_density': np.int64(1296), 'Atoms': Atoms(symbols='Mn2O4', pbc=True, cell=[4.396, 4.396, 2.871], initial_magmoms=..., spacegroup_kinds=..., calculator=Espresso(...)), '_hubbard_printed': True, 'hubbard_used': {'Mn': 3.9}}

Lattice cell on Fri Oct 30 16:49:02 2026

Generated:

(open full plot)
🖼 bravais_lattice.svg
🖼 Mn2O4.png
💬 This is Mn2O4 TET(a=4.396, c=2.871)
💬 Lattice cell parameters [a,b,c, alpha,beta,gamma]=[ 4.396 4.396 2.871 90. 90. 90. ]
💬 The Bravais lattice is shown in [bravais_lattice.svg]. The red path connects special points in the Brillouin Zone.
💬 Spin-polarized calculation, ferromagnetic start on 2 transition-metal atoms.
Data files: 📊 Mn2O4.cif (0.8 KB) 📊 Mn2O4.json (0.6 KB)

Ground state on Sat Oct 31 04:30:08 2026

Generated:

💬 properties.h5
💬 Energies are e.g. in [eV].
💬 Refer to the ASE documentation to learn about signification and units.
💬 Used Hubbard correction: PBE+U: {'Mn': 3.9}
Data files: 📊 ground-state.toml (1.0 KB)

Properties:

{'angular_momentum': array([0., 0., 0.]), 'center_of_mass': array([1.50350198, 1.50350198, 0.71775 ]), 'charges': None, 'dipole_moment': None, 'Fermi_level': 10.5539, '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.]]), 'moments_of_inertia': array([161.01961379, 501.16405743, 565.73041 ]), 'potential_energy': -8007.206316540759, 'stress': array([ 3.57904266e-01, 3.57899675e-01, 3.16716633e-01, -0.00000000e+00, -9.18157615e-07, -2.11176251e-05]), 'total_energy': -8007.206316540759}

Electronic density of states on Sat Oct 31 04:30:09 2026

Generated:

Mn2O4 e-DOS in eV wrt Fermi Level 10.5539 [ESPRESSO] (open full plot)
🖼 electronic_dos.svg
🖼 electronic_dos.png
💬 Mn2O4 e-DOS in eV wrt Fermi Level 10.5539 [ESPRESSO]
💬 Tabulated density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path on Sun Nov 1 14:11:23 2026

Generated:

Mn2O4 electronic band structure 1d in eV [ESPRESSO] (open full plot)
Mn2O4 electronic band structure 1d in eV [ESPRESSO] ARPES (Ef=10.564 eV, Polar=[1 0 0]) (open full plot)
🖼 electronic_band_structure_1d.svg
🖼 electronic_band_structure_1d.png
🖼 electronic_band_structure_1d_arpes.svg
🖼 electronic_band_structure_1d_arpes.png
💬 Mn2O4 electronic band structure 1d in eV [ESPRESSO]
💬 Fermi level Ef=10.5639 eV. Gap=2.00 meV. Xray Polarization=[1 0 0].
💬 Tabulated band structure data is available in [properties.h5:/electronic_band_structure_1d].
Data files: 📊 electronic_band_structure_1d.h5 (743.9 KB) 📊 electronic_band_structure_1d.mat (553.3 KB) 📊 electronic_band_structure_1d.json (172.8 KB) 📊 electronic_band_structure_1d_arpes.nrrd (246.1 KB) 📊 electronic_band_structure_1d.json (172.8 KB)