Index of /data/material-modelling/LaB6.cif-QuantumEspresso-farhi-20261030-164404

Name	Last modified	Size

Parent Directory		-
B6La.save/	2026-10-30 17:43	-
B6La.xml	2026-10-30 17:43	61K
LaB6.cif	2026-10-30 16:38	2.5K
README.html	2026-10-30 21:21	12K
config.toml	2026-10-30 16:38	594
data/	2026-10-30 17:43	-
espresso.err	2026-10-30 21:21	0
espresso.pwi	2026-10-30 21:21	92K
espresso.pwo	2026-11-02 14:13	227K
material-modelling-log.txt	2026-10-30 21:21	3.8K
settings.toml	2026-10-30 16:38	2.1K

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-farhi-20261030-164404'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhi-20261030-164404', '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': 'mv', 'degauss': 0.009554823852044876}, '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': {'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': '26.10.30', 'atoms': '/var/lib/material-modelling/data/LaB6.cif-QuantumEspresso-farhi-20261030-164404/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-farhi-20261030-164404', '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': 'auto', 'potentials': '/usr/share/espresso/pseudo', 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'spin': 'auto', 'start_date': 'Fri Oct 30 16:44:08 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': ['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 30 16:44:09 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 30 17:49:09 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': 12.4203, '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': -6760.025058843055, 'stress': array([ 9.53598499e-03, 9.53506683e-03, 9.53047605e-03, -4.59078808e-06, 0.00000000e+00, -6.42710331e-06]), 'total_energy': -6760.025058843055}

Electronic density of states on Fri Oct 30 17:49:10 2026

Generated:

B6La e-DOS in eV wrt Fermi Level 12.4203 [ESPRESSO] (open full plot)
🖼 electronic_dos.svg
🖼 electronic_dos.png
💬 B6La e-DOS in eV wrt Fermi Level 12.4203 [ESPRESSO]
💬 Tabulated density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path on Fri Oct 30 21:26:27 2026

ERROR: Command '['/usr/bin/mpirun', '-np', '12', '/usr/bin/pw.x', '-npool', '3', '-in', 'espresso.pwi']' returned non-zero exit status 143.