Index of /data/material-modelling/LaB6.cif-QuantumEspresso-farhi-20261009-091853

Name	Last modified	Size

Parent Directory		-
properties.toml	2026-10-09 10:23	11M
properties.h5	2026-10-09 10:23	3.0M
B6La.xml	2026-10-09 10:23	1.8M
espresso.pwo	2026-10-09 10:23	804K
espresso.pwi	2026-10-09 09:36	92K
README.html	2026-10-09 10:23	28K
LaB6.cif	2026-10-09 09:18	2.5K
settings.toml	2026-10-09 09:18	2.0K
material-modelling-log.txt	2026-10-09 10:23	1.8K
config.toml	2026-10-09 09:18	568
espresso.err	2026-10-09 09:36	0
data/	2026-10-09 10:23	-
B6La.save/	2026-10-09 10:23	-

B6La computation [ESPRESSO]

This page presents an overview of the calculation performed 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_DIFFRACTION_FLUORESCENCE

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

Calculator Configuration

{'template': , 'profile': , 'directory': PosixPath('/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhi-20261009-091853'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhi-20261009-091853', 'prefix': 'B6La', 'verbosity': 'high', 'tstress': True, 'tprnfor': True, 'disk_io': 'low'}, 'system': {'ecutwfc': 30.0, 'occupations': 'smearing', 'nosym': True, 'noinv': True, 'input_dft': 'PBE', 'smearing': 'methfessel-paxton', 'degauss': 0.009558823529411765}, 'electrons': {'conv_thr': 1e-05, 'electron_maxstep': 200, 'diagonalization': 'ppcg', 'mixing_beta': 0.7}}, 'kpts': (np.int64(3), np.int64(3), np.int64(3)), 'pseudopotentials': {'Nb': 'Nb.pbe-spn-kjpaw_psl.0.3.0.UPF', 'F': 'f_pbe_v1.4.uspp.F.UPF', 'N': 'N.pbe-n-radius_5.UPF', 'Fe': 'Fe.pbe-spn-kjpaw_psl.0.2.1.UPF', 'Kr': 'Kr_ONCV_PBE-1.0.oncvpsp.upf', 'Ho': 'Ho.paw.z_21.atompaw.wentzcovitch.v1.2.upf', 'Mo': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Au': 'Au_ONCV_PBE-1.0.oncvpsp.upf', 'V': 'v_pbe_v1.4.uspp.F.UPF', 'Be': 'be_pbe_v1.4.uspp.F.UPF', 'Bk': 'Bk.paw.z_19.ld1.uni-marburg.v0.upf', 'La': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'Y': 'Y_pbe_v1.uspp.F.UPF', 'Fr': 'Fr.paw.z_19.ld1.psl.v1.0.0-high.upf', 'Ba': 'Ba.pbe-spn-kjpaw_psl.1.0.0.UPF', 'Cl': 'cl_pbe_v1.4.uspp.F.UPF', 'I': 'I.pbe-n-kjpaw_psl.0.2.UPF', 'Te': 'Te_pbe_v1.uspp.F.UPF', 'Cd': 'Cd.pbe-dn-rrkjus_psl.0.3.1.UPF', 'Pd': 'Pd_ONCV_PBE-1.0.oncvpsp.upf', 'Ca': 'Ca_pbe_v1.uspp.F.UPF', 'Cr': 'cr_pbe_v1.5.uspp.F.UPF', 'S': 's_pbe_v1.4.uspp.F.UPF', 'Si': 'Si.pbe-n-rrkjus_psl.1.0.0.UPF', 'Pa': 'Pa.paw.z_13.ld1.uni-marburg.v0.upf', 'Sc': 'Sc_ONCV_PBE-1.0.oncvpsp.upf', 'Po': 'Po.pbe-dn-rrkjus_psl.1.0.0.UPF', 'Rn': 'Rn.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Xe': 'Xe_ONCV_PBE-1.1.oncvpsp.upf', 'Am': 'Am.paw.z_17.ld1.uni-marburg.v0.upf', 'Os': 'Os_pbe_v1.2.uspp.F.UPF', 'Ta': 'Ta_pbe_v1.uspp.F.UPF', 'Hg': 'Hg_ONCV_PBE-1.0.oncvpsp.upf', 'Co': 'Co_pbe_v1.2.uspp.F.UPF', 'Cm': 'Cm.paw.z_18.ld1.uni-marburg.v0.upf', 'Ne': 'Ne_ONCV_PBE-1.0.oncvpsp.upf', 'Th': 'Th.paw.z_12.ld1.uni-marburg.v0.upf', 'Ni': 'ni_pbe_v1.4.uspp.F.UPF', 'Pu': 'Pu.paw.z_16.ld1.uni-marburg.v0.upf', 'Cf': 'Cf.paw.z_20.ld1.uni-marburg.v0.upf', 'He': 'He_ONCV_PBE-1.0.oncvpsp.upf', 'O': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'In': 'In.pbe-dn-rrkjus_psl.0.2.2.UPF', 'Ga': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'W': 'W_pbe_v1.2.uspp.F.UPF', 'Sn': 'Sn_pbe_v1.uspp.F.UPF', 'Ge': 'ge_pbe_v1.4.uspp.F.UPF', 'Li': 'li_pbe_v1.4.uspp.F.UPF', 'Dy': 'Dy.paw.z_20.atompaw.wentzcovitch.v1.2.upf', 'Lr': 'Lr.paw.z_25.ld1.uni-marburg.v0.upf', 'Nd': 'Nd.paw.z_14.atompaw.wentzcovitch.v1.2.upf', 'Lu': 'Lu.paw.z_25.atompaw.wentzcovitch.v1.2.upf', 'Sb': 'sb_pbe_v1.4.uspp.F.UPF', 'Ir': 'Ir_pbe_v1.2.uspp.F.UPF', 'Re': 'Re_pbe_v1.2.uspp.F.UPF', 'Eu': 'Eu.paw.z_17.atompaw.wentzcovitch.v1.2.upf', 'B': 'b_pbe_v1.4.uspp.F.UPF', 'Na': 'na_pbe_v1.5.uspp.F.UPF', 'U': 'U.paw.z_14.ld1.uni-marburg.v0.upf', 'Sr': 'Sr_pbe_v1.uspp.F.UPF', 'C': 'C.pbe-n-kjpaw_psl.1.0.0.UPF', 'Tb': 'Tb.paw.z_19.atompaw.wentzcovitch.v1.2.upf', 'Bi': 'Bi_pbe_v1.uspp.F.UPF', 'Pm': 'Pm.paw.z_15.atompaw.wentzcovitch.v1.2.upf', 'Ra': 'Ra.paw.z_20.ld1.psl.v1.0.0-high.upf', 'Tm': 'Tm.paw.z_23.atompaw.wentzcovitch.v1.2.upf', 'At': 'At.us.z_17.ld1.psl.v1.0.0-high.upf', 'Fm': 'Fm.paw.z_22.ld1.uni-marburg.v0.upf', 'Ar': 'Ar_ONCV_PBE-1.1.oncvpsp.upf', 'Rh': 'Rh_ONCV_PBE-1.0.oncvpsp.upf', 'Pb': 'Pb.pbe-dn-kjpaw_psl.0.2.2.UPF', 'K': 'K.pbe-spn-kjpaw_psl.1.0.0.UPF', 'Mn': 'mn_pbe_v1.5.uspp.F.UPF', 'Cu': 'Cu.paw.z_11.ld1.psl.v1.0.0-low.upf', 'Pr': 'Pr.paw.z_13.atompaw.wentzcovitch.v1.2.upf', 'As': 'As.pbe-n-rrkjus_psl.0.2.UPF', 'Gd': 'Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf', 'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Ce': 'Ce.paw.z_12.atompaw.wentzcovitch.v1.2.upf', 'Ac': 'Ac.us.z_11.ld1.psl.v1.0.0-high.upf', 'P': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'Ag': 'Ag_ONCV_PBE-1.0.oncvpsp.upf', 'Np': 'Np.paw.z_15.ld1.uni-marburg.v0.upf', 'Sm': 'Sm.paw.z_16.atompaw.wentzcovitch.v1.2.upf', 'Pt': 'pt_pbe_v1.4.uspp.F.UPF', 'No': 'No.paw.z_24.ld1.uni-marburg.v0.upf', 'Ru': 'Ru_ONCV_PBE-1.0.oncvpsp.upf', 'Es': 'Es.paw.z_21.ld1.uni-marburg.v0.upf', 'Zr': 'Zr_pbe_v1.uspp.F.UPF', 'Zn': 'Zn_pbe_v1.uspp.F.UPF', 'Ti': 'ti_pbe_v1.4.uspp.F.UPF', 'Se': 'Se_pbe_v1.uspp.F.UPF', 'Md': 'Md.paw.z_23.ld1.uni-marburg.v0.upf', 'Br': 'br_pbe_v1.4.uspp.F.UPF', 'Tl': 'Tl_pbe_v1.2.uspp.F.UPF', 'Rb': 'Rb_ONCV_PBE-1.0.oncvpsp.upf', 'Cs': 'Cs_pbe_v1.uspp.F.UPF', 'Mg': 'Mg.pbe-n-kjpaw_psl.0.3.0.UPF', 'Er': 'Er.paw.z_22.atompaw.wentzcovitch.v1.2.upf', 'Yb': 'Yb.paw.z_24.atompaw.wentzcovitch.v1.2.upf', 'H': 'H.pbe-rrkjus_psl.1.0.0.UPF', 'Tc': 'Tc_ONCV_PBE-1.0.oncvpsp.upf', 'Hf-sp': 'Hf-sp.oncvpsp.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': '26.10.08', 'atoms': '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhi-20261009-091853/LaB6.cif', 'calculator': 'ESPRESSO', 'compute': 'ELECTRONS_ELECTRONS_3D_DIFFRACTION_FLUORESCENCE', 'convergence': 1e-05, 'directory': '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhi-20261009-091853', 'displacement': 0.01, 'ecut': 408.0, 'eigensolver': 'rmm-diis', 'epoints': 101, 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([3, 3, 3]), 'label': 'B6La', 'log': None, 'maxiter': None, 'mpi': 1, 'nbands': None, 'occupations': 0.13, 'parallel_displacements': 'auto', 'potentials': '/usr/share/espresso/pseudo', 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'start_date': 'Fri Oct  9 09:18:54 2026', 'supercell': array([2, 2, 2]), 'tolerance': 1e-05, 'to_all': 'True', 'to_hdf5': True, 'to_html': True, 'to_json': True, 'to_mat': True, 'to_npy': True, 'to_nrrd': True, 'to_mccode': True, 'to_png': True, 'to_svg': True, 'to_toml': True, 'temperature': 300, 'diffraction_qmax': 25, 'diffraction_bins': 1000, 'diffraction_B': 0, 'wpoints': 51, 'xc': 'PBE', 'xray_energy': 38, 'xray_polar': array([1, 0, 0]), 'smearing': 'semiconductor', 'user_id': 'farhi', 'user_ip': ' [172.28.3.246]', 'mpirun': '', '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 Fri Oct 9 09:18:55 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 Fri Oct 9 09:21:28 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 (1.1 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': 12.4128, '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': -6760.015361114018, 'stress': array([ 8.77483233e-03, 8.74269681e-03, 8.84277599e-03, 1.83631523e-06, -9.18157615e-07, 1.00997338e-05]), 'total_energy': -6760.015361114018}

Electronic density of states on Fri Oct 9 09:22:45 2026

Generated:

B6La e-DOS in eV wrt Fermi Level 12.4128 [ESPRESSO] (open full plot)
🖼 electronic_dos.svg
🖼 electronic_dos.png
💬 B6La e-DOS in eV wrt Fermi Level 12.4128 [ESPRESSO]
💬 Tabulated density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path on Fri Oct 9 09:36:23 2026

Generated:

B6La electronic band structure 1d in eV [ESPRESSO] (open full plot)
B6La electronic band structure 1d in eV [ESPRESSO] ARPES (Ef=12.319 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=12.3187 eV. Gap=2.70 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 (380.6 KB) 📊 electronic_band_structure_1d.mat (297.5 KB) 📊 electronic_band_structure_1d.json (57.4 KB) 📊 electronic_band_structure_1d_arpes.nrrd (245.7 KB) 📊 electronic_band_structure_1d.json (57.4 KB)

Electronic band structure in full BZ on Fri Oct 9 10:23:11 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=1.26:12.44 eV
💬 Fermi level Ef=12.1853 eV. Gap=61.30 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 (1.7 MB) 📊 electronic_band_structure_3d.mat (1.4 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 (75.0 KB) 📊 electronic_band_structure_3d.json (290.5 KB)

Powder diffraction I(q) (neutrons and X-rays) on Fri Oct 9 10:23:13 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 (921.7 KB) 📊 diffraction.mat (912.7 KB)

X-ray fluorescence estimate on Fri Oct 9 10:23:13 2026

Generated:

X-ray fluorescence estimate at Ei=38 [keV] (open full plot)
🖼 fluorescence.svg
🖼 fluorescence.png
💬 X-ray fluorescence estimate at Ei=38 [keV]
💬 Fluorescence intensities are estimates ~ N_atoms * CS_Photo(Z, Ei=38 keV) * RadRate(line), 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 (1.7 KB)

End of calculation on Fri Oct 9 10:23:14 2026

Generated:

Data files: 📊 properties.h5 (3.0 MB) 📊 properties.toml (10.7 MB)

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

Duration: 3859.4989976882935

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