Index of /data/material-modelling/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606

Name	Last modified	Size

Parent Directory		-
B4Mo10P2.cif	2026-11-01 20:56	1.4K
B4Mo10P2.save/	2026-11-01 21:20	-
B4Mo10P2.xml	2026-11-01 21:20	6.3M
README.html	2026-11-01 21:45	43K
config.toml	2026-11-01 20:56	610
data/	2026-11-01 21:44	-
espresso.err	2026-11-01 21:20	6.4K
espresso.pwi	2026-11-01 21:02	92K
espresso.pwo	2026-11-01 21:20	2.7M
force-constants.npy	2026-11-01 21:42	18K
force-sets/	2026-11-01 21:42	-
material-modelling-log.txt	2026-11-01 21:45	15K
phonopy_params.yaml	2026-11-01 21:42	72K
properties.h5	2026-11-01 21:44	367M
properties.toml	2026-11-01 21:45	1.4G
settings.toml	2026-11-01 20:56	3.3K

B4Mo10P2 computation [ESPRESSO]

This page presents an overview of the calculation performed for B4Mo10P2.

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/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606', 'prefix': 'B4Mo10P2', 'verbosity': 'high', 'tstress': True, 'tprnfor': True, 'disk_io': 'low'}, 'system': {'ecutwfc': 45.00000000000001, 'occupations': 'smearing', 'nosym': False, 'noinv': True, 'input_dft': 'PBE', 'smearing': 'mv', 'degauss': 0.009554823852044876}, 'electrons': {'conv_thr': 7.349864501572982e-07, 'electron_maxstep': 100, 'diagonalization': 'david', 'mixing_beta': 0.7}}, 'kpts': (np.int64(4), np.int64(4), np.int64(4)), 'pseudopotentials': {'B': 'b_pbe_v1.4.uspp.F.UPF', 'B1': 'b_pbe_v1.4.uspp.F.UPF', 'B2': 'b_pbe_v1.4.uspp.F.UPF', 'B3': 'b_pbe_v1.4.uspp.F.UPF', 'B4': 'b_pbe_v1.4.uspp.F.UPF', 'B5': 'b_pbe_v1.4.uspp.F.UPF', 'B6': 'b_pbe_v1.4.uspp.F.UPF', 'B7': 'b_pbe_v1.4.uspp.F.UPF', 'B8': 'b_pbe_v1.4.uspp.F.UPF', 'B9': 'b_pbe_v1.4.uspp.F.UPF', 'Mo': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Mo1': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Mo2': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Mo3': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Mo4': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Mo5': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Mo6': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Mo7': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Mo8': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Mo9': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'P': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'P1': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'P2': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'P3': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'P4': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'P5': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'P6': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'P7': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'P8': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'P9': 'P.pbe-n-rrkjus_psl.1.0.0.UPF'}}, 'atoms': Atoms(symbols='B4Mo10P2', pbc=True, cell=[[6.00172, 0.0, 0.0], [0.0, 6.00172, 0.0], [-3.0008267402230273, -3.0008267402230273, 5.585497057802902]], spacegroup_kinds=..., calculator=Espresso(...)), 'results': {}, 'use_cache': True}

The setting used are:

Settings

{'version': '26.10.31', 'atoms': '/var/lib/material-modelling/data/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606/B4Mo10P2.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/B4Mo10P2.cif-QuantumEspresso-farhi-20261101-205606', 'displacement': 0.01, 'ecut': 612.2561850000001, 'eigensolver': 'dav', 'epoints': 101, 'hubbard': 'auto', 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([4, 4, 4]), 'label': 'B4Mo10P2', 'log': None, 'maxiter': None, 'mpi': 69, 'mpirun': '/usr/bin/mpirun -np 69', '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 20:56:07 2026', 'supercell': array([1, 1, 1]), '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': ['B', 'B', 'B', 'B', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'P', 'P'], 'chemical_formula': 'B4Mo10P2', 'cell_parameters': array([  6.00172,   6.00172,   7.01482, 115.327  , 115.327  ,  90.     ]), 'kpts_density': np.int64(1024), 'Atoms': Atoms(symbols='B4Mo10P2', pbc=True, cell=[[6.00172, 0.0, 0.0], [0.0, 6.00172, 0.0], [-3.0008267402230273, -3.0008267402230273, 5.585497057802902]], spacegroup_kinds=..., calculator=Espresso(...))}

Lattice cell on Sun Nov 1 20:56:08 2026

Generated:

(open full plot)
🖼 bravais_lattice.svg
🖼 B4Mo10P2.png
💬 This is B4Mo10P2 BCT(a=6.00175, c=11.171)
💬 Lattice cell parameters [a,b,c, alpha,beta,gamma]=[ 6.00172 6.00172 7.01482 115.327 115.327 90. ]
💬 The Bravais lattice is shown in [bravais_lattice.svg]. The red path connects special points in the Brillouin Zone.
Data files: 📊 B4Mo10P2.cif (1.5 KB) 📊 B4Mo10P2.json (1.3 KB)

Ground state on Sun Nov 1 20:57:52 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 (1.6 KB)

Properties:

{'angular_momentum': array([0., 0., 0.]), 'center_of_mass': array([1.5613797 , 1.5613797 , 2.17596015]), 'charges': None, 'dipole_moment': None, 'Fermi_level': 19.974, '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.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.]]), 'moments_of_inertia': array([3697.54823296, 9412.40050418, 9808.30854618]), 'potential_energy': -19396.627699056848, 'stress': array([ 1.36823848e-02, 1.36823848e-02, 1.32536052e-02, -9.18157615e-07, -9.18157615e-07, -1.19360490e-05]), 'total_energy': -19396.627699056848}

Electronic density of states on Sun Nov 1 20:57:54 2026

Generated:

B4Mo10P2 e-DOS in eV wrt Fermi Level 19.974 [ESPRESSO] (open full plot)
🖼 electronic_dos.svg
🖼 electronic_dos.png
💬 B4Mo10P2 e-DOS in eV wrt Fermi Level 19.974 [ESPRESSO]
💬 Tabulated density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path on Sun Nov 1 21:02:18 2026

Generated:

B4Mo10P2 electronic band structure 1d in eV [ESPRESSO] (open full plot)
B4Mo10P2 electronic band structure 1d in eV [ESPRESSO] ARPES (Ef=19.966 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
💬 B4Mo10P2 electronic band structure 1d in eV [ESPRESSO]
💬 Fermi level Ef=19.9664 eV. Gap=1.50 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 (979.6 KB) 📊 electronic_band_structure_1d.mat (708.2 KB) 📊 electronic_band_structure_1d.json (276.7 KB) 📊 electronic_band_structure_1d_arpes.nrrd (247.7 KB) 📊 electronic_band_structure_1d.json (276.7 KB)

Electronic band structure in full BZ on Sun Nov 1 21:20:32 2026

Generated:

B4Mo10P2 electronic band structure 3d in eV [ESPRESSO] arpes_I H=0.09 [rlu] (open full plot)
B4Mo10P2 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
💬 B4Mo10P2 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=-41.92:20.51 eV
💬 Fermi level Ef=20.0102 eV. Gap=0.50 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 (4.3 MB) 📊 electronic_band_structure_3d.mat (3.1 MB) 📊 electronic_band_structure_3d_energies.npy (1008.8 KB) 📊 electronic_band_structure_3d_energies.nrrd (1009.0 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 (85.6 KB) 📊 electronic_band_structure_3d.json (1.2 MB)

Vibrational density of states (harmonic) on Sun Nov 1 21:42:46 2026

Generated:

B4Mo10P2 phonon density of states (harmonic) in meV [ESPRESSO/PhonoPy] (open full plot)
🖼 phonon_dos.svg
🖼 phonon_dos.png
💬 B4Mo10P2 phonon density of states (harmonic) in meV [ESPRESSO/PhonoPy]
💬 Tabulated density of states data is available in [properties.h5:/phonon_dos].

Vibrational band structure along k-path (harmonic) on Sun Nov 1 21:42:55 2026

Generated:

B4Mo10P2 phonon dispersion (harmonic) in meV [ESPRESSO] (open full plot)
B4Mo10P2 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_powder_neutron (log10) (open full plot)
B4Mo10P2 phonon dispersion (harmonic) in meV [ESPRESSO] 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
💬 B4Mo10P2 phonon dispersion (harmonic) in meV [ESPRESSO]
💬 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 (11.3 MB) 📊 phonon_band_structure_1d.mat (11.3 MB) 📊 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 (55.2 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 (52.2 KB)

Vibrational band structure in full BZ (harmonic) on Sun Nov 1 21:44:18 2026

Generated:

B4Mo10P2 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_neutron H=0.00 [rlu] (open full plot)
B4Mo10P2 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_xray H=0.00 [rlu] (open full plot)
B4Mo10P2 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_powder_neutron (log10) (open full plot)
B4Mo10P2 phonon dispersion (harmonic) in meV [ESPRESSO] 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
💬 B4Mo10P2 phonon dispersion (harmonic) in meV [ESPRESSO]
💬 The following data is 3D plot Sqw_neutron for H=0.00
💬 HKL=(0.00,-1.00:1.00,-1.00:1.00).
💬 Energy=1.92:86.93 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=1.92:86.93 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 (347.3 MB) 📊 phonon_band_structure_3d.mat (347.2 MB) 📊 phonon_band_structure_3d_energies.npy (3.4 MB) 📊 phonon_band_structure_3d_energies.nrrd (3.4 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 (50.6 KB) 📊 phonon_band_structure_3d_Sqw_powder_xray.npy (19.6 KB) 📊 phonon_band_structure_3d_Sqw_powder_xray.nrrd (19.8 KB) 📊 phonon_band_structure_3d_Sqw_powder_xray.h5 (27.6 KB) 📊 data/phonon_band_structure_3d_Sqw_powder_xray.sqw (47.9 KB)

Powder diffraction I(q) (neutrons and X-rays) on Sun Nov 1 21:44:21 2026

Generated:

B4Mo10P2 powder diffraction I(q) (open full plot)
$diffraction.svg$
🖼 diffraction.svg
$diffraction.png$
🖼 diffraction.png
💬 B4Mo10P2 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 (2.7 MB) 📊 diffraction.mat (2.7 MB)

X-ray fluorescence estimate on Sun Nov 1 21:44:21 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=0.1833 keV: I0=0.0 B Ka1 | E0=0.1833 keV: I0=0.0 B Ka2 | E0=2.0102 keV: I0=2.6 P Ka1 | E0=2.0093 keV: I0=1.3 P Ka2 | E0=2.1356 keV: I0=0.1 P Kb1 | E0=2.1356 keV: I0=0.1 P Kb3 | E0=0.1191 keV: I0=0.0 P Ll | E0=0.1794 keV: I0=0.0 P Lb4 | E0=0.12 keV: I0=0.0 P Lb3 | E0=17.4793 keV: I0=8373.0 Mo Ka1 | E0=17.3744 keV: I0=4390.5 Mo Ka2 | E0=19.6072 keV: I0=1419.2 Mo Kb1 | E0=19.5898 keV: I0=727.3 Mo Kb3 | E0=2.2932 keV: I0=488.5 Mo La1 | E0=2.2899 keV: I0=55.0 Mo La2 | E0=2.3948 keV: I0=227.1 Mo Lb1 | E0=2.0156 keV: I0=20.7 Mo Ll | E0=2.4732 keV: I0=19.5 Mo Lb4 | E0=2.1205 keV: I0=7.2 Mo 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 (17.0 KB) 📊 fluorescence.mat (2.4 KB)

X-ray absorption spectrum estimate on Sun Nov 1 21:44:22 2026

Generated:

X-ray absorption spectrum estimate (open full plot)
🖼 xas.svg
🖼 xas.png
💬 X-ray absorption spectrum estimate
💬 | E0=0.1353 keV: P L3 | E0=0.1362 keV: P L2 | E0=0.188 keV: B K | E0=0.1893 keV: P L1 | E0=2.1455 keV: P K | E0=2.5202 keV: Mo L3 | E0=2.6251 keV: Mo L2 | E0=2.8655 keV: Mo L1 | E0=19.9995 keV: Mo K
💬 Edges are marked with dashed vertical red lines. Window [0.100,23.999] 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 (174.7 KB) 📊 xas.mat (157.4 KB)

End of calculation on Sun Nov 1 21:45:59 2026

Generated:

Data files: 📊 properties.h5 (366.7 MB) 📊 properties.toml (1416.6 MB)

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

Duration: 2894.6035017967224

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