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-farhie-20261101-190957'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhie-20261101-190957', 'prefix': 'Mn2O4', 'verbosity': 'high', 'tstress': True, 'tprnfor': True, 'disk_io': 'low'}, 'system': {'ecutwfc': 30.0, 'occupations': 'smearing', 'nosym': False, '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': 100, 'diagonalization': 'david', 'mixing_beta': 0.7}}, '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': '26.10.31', 'atoms': '/var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhie-20261101-190957/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-farhie-20261101-190957', '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': 1, 'potentials': '/usr/share/espresso/pseudo', 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'spin': 'auto', 'start_date': 'Sun Nov  1 19:09:58 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': 'farhie', '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 Sun Nov 1 19:09:59 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 Sun Nov 1 19:10:15 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': 10.5535, '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': -8007.206318309499, 'stress': array([ 0.35591645, 0.35591645, 0.31488399, -0. , -0. , -0. ]), 'total_energy': -8007.206318309499}

Electronic density of states on Sun Nov 1 19:10:16 2026

Generated:

Mn2O4 e-DOS in eV wrt Fermi Level 10.5535 [ESPRESSO] (open full plot)
🖼 electronic_dos.svg
🖼 electronic_dos.png
💬 Mn2O4 e-DOS in eV wrt Fermi Level 10.5535 [ESPRESSO]
💬 Tabulated density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path on Sun Nov 1 19:14:52 2026

Generated:

Mn2O4 electronic band structure 1d in eV [ESPRESSO] (open full plot)
Mn2O4 electronic band structure 1d in eV [ESPRESSO] ARPES (Ef=10.563 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=10.5628 eV. Gap=4.70 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 (172.9 KB) 📊 electronic_band_structure_1d_arpes.nrrd (246.1 KB) 📊 electronic_band_structure_1d.json (172.9 KB)

Electronic band structure in full BZ on Sun Nov 1 19:32:14 2026

Generated:

Mn2O4 electronic band structure 3d in eV [ESPRESSO] arpes_I H=0.09 [rlu] (open full plot)
Mn2O4 electronic band structure 3d in eV [ESPRESSO] Sqw_powder_arpes (log10) (open full plot)
🖼 electronic_band_structure_3d_Sqw_powder_arpes.svg
🖼 electronic_band_structure_3d_Sqw_powder_arpes.png
💬 Mn2O4 electronic band structure 3d in eV [ESPRESSO]
💬 The following data is 3D plot arpes_I for H=0.09
💬 HKL=(0.09,-0.45:0.45,-0.45:0.45).
💬 Energy=-72.05:11.01 eV
💬 Fermi level Ef=10.5118 eV. Gap=5.50 meV. Xray Polarization=[1 0 0].
💬 Powder average Sqw_powder_arpes cross-section (coherent inelastic)
💬 The electronic_band_structure_3d energy is in [eV], momentum is in [rlu].
💬 Tabulated [HKL,E] data is available in [properties.h5:/electronic_band_structure_3d]. Energy is in /energies, mode polarisation is in /eigenvectors, momentum is in /qpoints.
💬 Refer to [electronic_band_structure_3d.h5:/energies] to get and visualize the 4D [HKLE] cube.
💬 We recommend silx view for H5, and paraview for NRRD.
Data files: 📊 electronic_band_structure_3d.h5 (3.3 MB) 📊 electronic_band_structure_3d.mat (2.5 MB) 📊 electronic_band_structure_3d_energies.npy (665.6 KB) 📊 electronic_band_structure_3d_energies.nrrd (665.8 KB) 📊 electronic_band_structure_3d_arpes_I.npy (1.0 MB) 📊 electronic_band_structure_3d_arpes_I.nrrd (1.0 MB) 📊 electronic_band_structure_3d_Sqw_powder_arpes.npy (38.8 KB) 📊 electronic_band_structure_3d_Sqw_powder_arpes.nrrd (39.0 KB) 📊 electronic_band_structure_3d_Sqw_powder_arpes.h5 (46.7 KB) 📊 data/electronic_band_structure_3d_Sqw_powder_arpes.sqw (89.6 KB) 📊 electronic_band_structure_3d.json (823.2 KB)

Vibrational density of states (harmonic) on Mon Nov 2 08:04:17 2026

Generated:

Mn2O4 phonon density of states (harmonic) in meV [ESPRESSO/ASE] (open full plot)
🖼 phonon_dos.svg
🖼 phonon_dos.png
💬 Mn2O4 phonon density of states (harmonic) in meV [ESPRESSO/ASE]
💬 Tabulated density of states data is available in [properties.h5:/phonon_dos].

Vibrational band structure along k-path (harmonic) on Mon Nov 2 08:04:35 2026

Generated:

Mn2O4 phonon band structure 1d (harmonic) in meV [ESPRESSO/ASE] (open full plot)
Mn2O4 phonon band structure 1d (harmonic) in meV [ESPRESSO/ASE] Sqw_powder_neutron (log10) (open full plot)
Mn2O4 phonon band structure 1d (harmonic) in meV [ESPRESSO/ASE] Sqw_powder_xray (log10) (open full plot)
🖼 phonon_band_structure_1d.svg
🖼 phonon_band_structure_1d.png
🖼 phonon_band_structure_1d_Sqw_powder_neutron.svg
🖼 phonon_band_structure_1d_Sqw_powder_neutron.png
🖼 phonon_band_structure_1d_Sqw_powder_xray.svg
🖼 phonon_band_structure_1d_Sqw_powder_xray.png
💬 Mn2O4 phonon band structure 1d (harmonic) in meV [ESPRESSO/ASE]
💬 Powder average Sqw_powder_neutron cross-section (coherent inelastic)
💬 Powder average Sqw_powder_xray cross-section (coherent inelastic)
💬 Tabulated band structure data is available in [properties.h5:/phonon_band_structure_1d].
Data files: 📊 phonon_band_structure_1d.h5 (2.0 MB) 📊 phonon_band_structure_1d.mat (2.0 MB) 📊 phonon_band_structure_1d.json (111.0 KB) 📊 phonon_band_structure_1d_Sqw_powder_neutron.npy (19.6 KB) 📊 phonon_band_structure_1d_Sqw_powder_neutron.nrrd (19.9 KB) 📊 phonon_band_structure_1d_Sqw_powder_neutron.h5 (27.6 KB) 📊 data/phonon_band_structure_1d_Sqw_powder_neutron.sqw (57.2 KB) 📊 phonon_band_structure_1d_Sqw_powder_xray.npy (19.6 KB) 📊 phonon_band_structure_1d_Sqw_powder_xray.nrrd (19.9 KB) 📊 phonon_band_structure_1d_Sqw_powder_xray.h5 (27.6 KB) 📊 data/phonon_band_structure_1d_Sqw_powder_xray.sqw (56.1 KB)

Vibrational band structure in full BZ (harmonic) on Mon Nov 2 08:04:52 2026

Generated:

Mn2O4 phonon band structure 3d (harmonic) in meV [ESPRESSO/ASE] Sqw_neutron H=0.00 [rlu] (open full plot)
Mn2O4 phonon band structure 3d (harmonic) in meV [ESPRESSO/ASE] Sqw_xray H=0.00 [rlu] (open full plot)
Mn2O4 phonon band structure 3d (harmonic) in meV [ESPRESSO/ASE] Sqw_powder_neutron (log10) (open full plot)
Mn2O4 phonon band structure 3d (harmonic) in meV [ESPRESSO/ASE] Sqw_powder_xray (log10) (open full plot)
🖼 phonon_band_structure_3d_Sqw_powder_neutron.svg
🖼 phonon_band_structure_3d_Sqw_powder_neutron.png
🖼 phonon_band_structure_3d_Sqw_powder_xray.svg
🖼 phonon_band_structure_3d_Sqw_powder_xray.png
💬 Mn2O4 phonon band structure 3d (harmonic) in meV [ESPRESSO/ASE]
💬 The following data is 3D plot Sqw_neutron for H=0.00
💬 HKL=(0.00,-1.00:1.00,-1.00:1.00).
💬 Energy=0.28:113.12 meV
💬 The following data is 3D plot Sqw_xray for H=0.00
💬 HKL=(0.00,-1.00:1.00,-1.00:1.00).
💬 Energy=0.28:113.12 meV
💬 Powder average Sqw_powder_neutron cross-section (coherent inelastic)
💬 Powder average Sqw_powder_xray cross-section (coherent inelastic)
💬 The phonon_band_structure_3d energy is in [meV], momentum is in [rlu].
💬 Tabulated [HKL,E] data is available in [properties.h5:/phonon_band_structure_3d]. Energy is in /energies, mode polarisation is in /eigenvectors, momentum is in /qpoints.
💬 Refer to [phonon_band_structure_3d.h5:/energies] to get and visualize the 4D [HKLE] cube.
💬 We recommend silx view for H5, and paraview for NRRD.
Data files: 📊 phonon_band_structure_3d.h5 (59.0 MB) 📊 phonon_band_structure_3d.mat (59.0 MB) 📊 phonon_band_structure_3d_energies.npy (1.3 MB) 📊 phonon_band_structure_3d_energies.nrrd (1.3 MB) 📊 phonon_band_structure_3d_Sqw_neutron.npy (3.6 MB) 📊 phonon_band_structure_3d_Sqw_neutron.nrrd (3.6 MB) 📊 phonon_band_structure_3d_Sqw_xray.npy (3.6 MB) 📊 phonon_band_structure_3d_Sqw_xray.nrrd (3.6 MB) 📊 phonon_band_structure_3d_Sqw_powder_neutron.npy (19.6 KB) 📊 phonon_band_structure_3d_Sqw_powder_neutron.nrrd (19.9 KB) 📊 phonon_band_structure_3d_Sqw_powder_neutron.h5 (27.6 KB) 📊 data/phonon_band_structure_3d_Sqw_powder_neutron.sqw (54.1 KB) 📊 phonon_band_structure_3d_Sqw_powder_xray.npy (19.6 KB) 📊 phonon_band_structure_3d_Sqw_powder_xray.nrrd (19.9 KB) 📊 phonon_band_structure_3d_Sqw_powder_xray.h5 (27.6 KB) 📊 data/phonon_band_structure_3d_Sqw_powder_xray.sqw (52.4 KB) 📊 phonon_band_structure_3d.json (3.8 MB)

Powder diffraction I(q) (neutrons and X-rays) on Mon Nov 2 08:04:55 2026

Generated:

Mn2O4 powder diffraction I(q) (open full plot)
$diffraction.svg$
🖼 diffraction.svg
$diffraction.png$
🖼 diffraction.png
💬 Mn2O4 powder diffraction I(q)
💬 Diffraction is computed as I(q) with |q|=4π sinθ/λ in [1/Å], for any incoming wavelength/energy.
💬 X-ray scattering lengths use the incident energy 38 [keV].
💬 Tabulated diffraction data is available in [properties.h5:/diffraction].
Data files: 📊 diffraction.h5 (930.0 KB) 📊 diffraction.mat (921.0 KB)

X-ray fluorescence estimate on Mon Nov 2 08:04:55 2026

Generated:

X-ray fluorescence estimate at Ei=38.0 [keV] (open full plot)
🖼 fluorescence.svg
🖼 fluorescence.png
💬 X-ray fluorescence estimate at Ei=38.0 [keV]
💬 | E0=0.5249 keV: I0=0.0 O Ka1 | E0=0.5249 keV: I0=0.0 O Ka2 | E0=5.8987 keV: I0=103.2 Mn Ka1 | E0=5.8876 keV: I0=52.6 Mn Ka2 | E0=6.4904 keV: I0=13.8 Mn Kb1 | E0=6.4904 keV: I0=7.0 Mn Kb3 | E0=0.637 keV: I0=2.2 Mn La1 | E0=0.637 keV: I0=0.2 Mn La2 | E0=0.6481 keV: I0=0.8 Mn Lb1 | E0=0.5564 keV: I0=0.3 Mn Ll | E0=0.7204 keV: I0=0.1 Mn Lb4 | E0=0.5675 keV: I0=0.1 Mn Lb3
💬 Fluorescence intensities are estimates ~ N_atoms * CSb_FluorLine_Kissel(Z, line, Ei=38 keV) [barn/atom], broadened with a Gaussian line width (FWHM) of 0.15 keV.
💬 Tabulated fluorescence data is available in [properties.h5:/fluorescence].
Data files: 📊 fluorescence.h5 (15.0 KB) 📊 fluorescence.mat (1.9 KB)

X-ray absorption spectrum estimate on Mon Nov 2 08:04:56 2026

Generated:

X-ray absorption spectrum estimate (open full plot)
🖼 xas.svg
🖼 xas.png
💬 X-ray absorption spectrum estimate
💬 | E0=0.532 keV: O K | E0=0.6403 keV: Mn L3 | E0=0.6514 keV: Mn L2 | E0=0.769 keV: Mn L1 | E0=6.539 keV: Mn K
💬 Edges are marked with dashed vertical red lines. Window [0.100,7.847] keV, incident energy 38.0 keV.
💬 Absorption is estimated as sum_Z N_Z*CS_Photo(Z,E) with edge jumps modulated by the unoccupied eDOS (when computed with 'electrons').
💬 Tabulated XAS data is available in [properties.h5:/xas].
Data files: 📊 xas.h5 (172.7 KB) 📊 xas.mat (157.4 KB)

End of calculation on Mon Nov 2 08:05:15 2026

Generated:

Data files: 📊 properties.h5 (67.6 MB) 📊 properties.toml (266.4 MB)

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

Duration: 46497.53339147568

End of Report

We recommend to use silx to view HDF5 and NPY files, and paraview for NRRD files.

SOLEIL (c) Synchrotron SOLEIL GRADES/EXP Project code at Gitlab