Index of /data/material-modelling/LaB6.cif-QuantumEspresso-farhie-20261101-190845

Name	Last modified	Size

Parent Directory		-
material-modelling-log.txt	2026-11-01 19:25	5.7K
README.html	2026-11-01 19:25	42K
properties.toml	2026-11-01 19:25	325M
properties.h5	2026-11-01 19:25	83M
data/	2026-11-01 19:25	-
phonopy_params.yaml	2026-11-01 19:24	106K
force-constants.npy	2026-11-01 19:24	28K
force-sets/	2026-11-01 19:24	-
espresso.err	2026-11-01 19:16	1.3K
espresso.pwo	2026-11-01 19:16	842K
B6La.save/	2026-11-01 19:16	-
B6La.xml	2026-11-01 19:15	1.8M
espresso.pwi	2026-11-01 19:09	92K
settings.toml	2026-11-01 19:08	2.1K
config.toml	2026-11-01 19:08	598
LaB6.cif	2026-11-01 19:08	2.5K

B6La computation [ESPRESSO]

This page presents an overview of the calculation performed for B6La.

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/LaB6.cif-QuantumEspresso-farhie-20261101-190845'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845', 'prefix': 'B6La', '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}, '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': {'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', 'La': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'La1': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'La2': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'La3': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'La4': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'La5': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'La6': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'La7': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'La8': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'La9': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf'}}, 'atoms': Atoms(symbols='LaB6', pbc=True, cell=[4.157, 4.157, 4.157], spacegroup_kinds=..., calculator=Espresso(...)), 'results': {}, 'use_cache': True}

The setting used are:

Settings

{'version': '26.10.31', 'atoms': '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhie-20261101-190845/LaB6.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/LaB6.cif-QuantumEspresso-farhie-20261101-190845', 'displacement': 0.01, 'ecut': 408.17079, 'eigensolver': 'dav', 'epoints': 101, 'hubbard': 'auto', 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([3, 3, 3]), 'label': 'B6La', 'log': None, 'maxiter': None, 'mpi': 13, 'mpirun': '/usr/bin/mpirun -np 13', '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 19:08:46 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': ['La', 'B', 'B', 'B', 'B', 'B', 'B'], 'chemical_formula': 'B6La', 'cell_parameters': array([ 4.157,  4.157,  4.157, 90.   , 90.   , 90.   ]), 'kpts_density': np.int64(1512), 'Atoms': Atoms(symbols='LaB6', pbc=True, cell=[4.157, 4.157, 4.157], spacegroup_kinds=..., calculator=Espresso(...))}

Lattice cell on Sun Nov 1 19:08:46 2026

Generated:

(open full plot)
🖼 bravais_lattice.svg
🖼 B6La.png
💬 This is B6La CUB(a=4.157)
💬 Lattice cell parameters [a,b,c, alpha,beta,gamma]=[ 4.157 4.157 4.157 90. 90. 90. ]
💬 The Bravais lattice is shown in [bravais_lattice.svg]. The red path connects special points in the Brillouin Zone.
Data files: 📊 B6La.cif (0.9 KB) 📊 B6La.json (0.6 KB)

Ground state on Sun Nov 1 19:09:00 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([0.66160135, 0.66160135, 0.66160135]), 'charges': None, 'dipole_moment': None, 'Fermi_level': 12.4207, '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.]]), 'moments_of_inertia': array([ 68.37486664, 641.41760628, 641.41760628]), 'potential_energy': -6760.02506088391, 'stress': array([ 0.00964341, 0.00964341, 0.00964341, -0. , -0. , -0. ]), 'total_energy': -6760.02506088391}

Electronic density of states on Sun Nov 1 19:09:02 2026

Generated:

B6La e-DOS in eV wrt Fermi Level 12.4207 [ESPRESSO] (open full plot)
🖼 electronic_dos.svg
🖼 electronic_dos.png
💬 B6La e-DOS in eV wrt Fermi Level 12.4207 [ESPRESSO]
💬 Tabulated density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path on Sun Nov 1 19:09:45 2026

Generated:

B6La electronic band structure 1d in eV [ESPRESSO] (open full plot)
B6La electronic band structure 1d in eV [ESPRESSO] ARPES (Ef=12.325 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
💬 B6La electronic band structure 1d in eV [ESPRESSO]
💬 Fermi level Ef=12.3248 eV. Gap=4.80 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 (425.9 KB) 📊 electronic_band_structure_1d.mat (342.2 KB) 📊 electronic_band_structure_1d.json (57.4 KB) 📊 electronic_band_structure_1d_arpes.nrrd (245.6 KB) 📊 electronic_band_structure_1d.json (57.4 KB)

Electronic band structure in full BZ on Sun Nov 1 19:16:02 2026

Generated:

B6La electronic band structure 3d in eV [ESPRESSO] arpes_I H=0.09 [rlu] (open full plot)
B6La 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
💬 B6La 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=-21.42:12.66 eV
💬 Fermi level Ef=12.1620 eV. Gap=52.60 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 (1.9 MB) 📊 electronic_band_structure_3d.mat (1.5 MB) 📊 electronic_band_structure_3d_energies.npy (197.7 KB) 📊 electronic_band_structure_3d_energies.nrrd (197.9 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 (75.2 KB) 📊 electronic_band_structure_3d.json (291.2 KB)

Vibrational density of states (harmonic) on Sun Nov 1 19:24:09 2026

Generated:

B6La phonon density of states (harmonic) in meV [ESPRESSO/PhonoPy] (open full plot)
🖼 phonon_dos.svg
🖼 phonon_dos.png
💬 B6La 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 19:24:13 2026

Generated:

B6La phonon dispersion (harmonic) in meV [ESPRESSO] (open full plot)
B6La phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_powder_neutron (log10) (open full plot)
B6La 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
💬 B6La 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 (2.5 MB) 📊 phonon_band_structure_1d.mat (2.5 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 (56.7 KB) 📊 phonon_band_structure_1d_Sqw_powder_xray.npy (19.6 KB) 📊 phonon_band_structure_1d_Sqw_powder_xray.nrrd (19.8 KB) 📊 phonon_band_structure_1d_Sqw_powder_xray.h5 (27.6 KB) 📊 data/phonon_band_structure_1d_Sqw_powder_xray.sqw (55.3 KB)

Vibrational band structure in full BZ (harmonic) on Sun Nov 1 19:25:31 2026

Generated:

B6La phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_neutron H=0.00 [rlu] (open full plot)
B6La phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_xray H=0.00 [rlu] (open full plot)
B6La phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_powder_neutron (log10) (open full plot)
B6La 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
💬 B6La 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=2.92:187.00 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=2.92:187.00 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 (76.4 MB) 📊 phonon_band_structure_3d.mat (76.3 MB) 📊 phonon_band_structure_3d_energies.npy (1.5 MB) 📊 phonon_band_structure_3d_energies.nrrd (1.5 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 (49.5 KB)

Powder diffraction I(q) (neutrons and X-rays) on Sun Nov 1 19:25:34 2026

Generated:

B6La powder diffraction I(q) (open full plot)
$diffraction.svg$
🖼 diffraction.svg
$diffraction.png$
🖼 diffraction.png
💬 B6La 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 (1.1 MB) 📊 diffraction.mat (1.1 MB)

X-ray fluorescence estimate on Sun Nov 1 19:25:34 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=4.651 keV: I0=33.1 La La1 | E0=4.6342 keV: I0=3.7 La La2 | E0=5.0421 keV: I0=22.8 La Lb1 | E0=4.1214 keV: I0=1.4 La Ll | E0=5.1429 keV: I0=12.2 La Lb4 | E0=4.5293 keV: I0=0.6 La 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 (1.8 KB)

X-ray absorption spectrum estimate on Sun Nov 1 19:25:35 2026

Generated:

X-ray absorption spectrum estimate (open full plot)
🖼 xas.svg
🖼 xas.png
💬 X-ray absorption spectrum estimate
💬 | E0=0.188 keV: B K | E0=5.4827 keV: La L3 | E0=5.8906 keV: La L2 | E0=6.2663 keV: La L1
💬 Edges are marked with dashed vertical red lines. Window [0.100,7.520] 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 Sun Nov 1 19:25:58 2026

Generated:

Data files: 📊 properties.h5 (82.5 MB) 📊 properties.toml (325.1 MB)

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

Duration: 1009.348167181015

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