Index of /data/material-modelling/MnO2-Pyrolusite.cif-QuantumEspresso-farhi-20261030-154428

Name	Last modified	Size

Parent Directory		-
MnO2-Pyrolusite.cif	2026-10-30 15:39	2.1K
config.toml	2026-10-30 15:39	594
settings.toml	2026-10-30 15:39	2.1K
espresso.pwi	2026-10-30 15:40	21K
Mn2O4.xml	2026-10-30 15:43	1.0M
Mn2O4.save/	2026-10-30 15:43	-
Mn2O4.hub10	2026-10-30 15:43	9.7M
Mn2O4.hub9	2026-10-30 15:43	9.8M
Mn2O4.hub8	2026-10-30 15:43	9.9M
Mn2O4.hub7	2026-10-30 15:43	10M
Mn2O4.hub6	2026-10-30 15:43	10M
Mn2O4.hub5	2026-10-30 15:43	9.7M
Mn2O4.hub4	2026-10-30 15:43	9.8M
Mn2O4.hub3	2026-10-30 15:43	9.9M
Mn2O4.hub2	2026-10-30 15:43	10M
Mn2O4.hub1	2026-10-30 15:43	10M
espresso.err	2026-10-30 15:43	1.0K
espresso.pwo	2026-10-30 15:43	538K
data/	2026-10-30 15:43	-
properties.h5	2026-10-30 15:43	1.0M
properties.toml	2026-10-30 15:43	3.0M
README.html	2026-10-30 15:43	21K
material-modelling-log.txt	2026-10-30 15:43	2.5K

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_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-20261030-154428'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/MnO2-Pyrolusite.cif-QuantumEspresso-farhi-20261030-154428', '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-20261030-154428/MnO2-Pyrolusite.cif', 'calculator': 'ESPRESSO', 'compute': 'ELECTRONS_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-20261030-154428', '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 15:44:32 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 15:44:33 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.
💬 INFO: Spin-polarized calculation, ferromagnetic start on 2 transition-metal atoms. Use -s spin=off to disable.
Data files: 📊 Mn2O4.cif (0.8 KB) 📊 Mn2O4.json (0.6 KB)

Ground state on Fri Oct 30 15:45:27 2026

Generated:

💬 properties.h5
💬 Energies are e.g. in [eV].
💬 Refer to the ASE documentation to learn about signification and units.
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 Fri Oct 30 15:45:28 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 Fri Oct 30 15:48:36 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)

X-ray fluorescence estimate on Fri Oct 30 15:48:37 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=0.001545345685697266 O Ka1 | E0=0.5249 keV: I0=0.0007760737222813216 O Ka2 | E0=5.8987 keV: I0=103.18104950948154 Mn Ka1 | E0=5.8876 keV: I0=52.593791601518795 Mn Ka2 | E0=6.4904 keV: I0=13.837310700104053 Mn Kb1 | E0=6.4904 keV: I0=7.019335297704047 Mn Kb3 | E0=0.637 keV: I0=2.208919489562138 Mn La1 | E0=0.637 keV: I0=0.24766179567476654 Mn La2 | E0=0.6481 keV: I0=0.7916849624325508 Mn Lb1 | E0=0.5564 keV: I0=0.3281791152154858 Mn Ll | E0=0.7204 keV: I0=0.10225830242015595 Mn Lb4 | E0=0.5675 keV: I0=0.0996298497519564 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 Fri Oct 30 15:48:38 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 Fri Oct 30 15:48:38 2026

Generated:

Data files: 📊 properties.h5 (975.9 KB) 📊 properties.toml (3.0 MB)

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

Duration: 245.58080434799194

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