Index of /material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412

Name	Last modified	Size

Parent Directory		-
VZn3.save/	2026-11-04 10:17	-
data/	2026-11-04 10:24	-
force-sets/	2026-11-04 10:24	-
config.toml	2026-11-04 10:14	565
VZn3.cif	2026-11-04 10:14	857
espresso.err	2026-11-04 10:17	1.0K
settings.toml	2026-11-04 10:14	1.9K
material-modelling-log.txt	2026-11-04 10:24	4.0K
force-constants.npy	2026-11-04 10:24	9.1K
espresso.pwi	2026-11-04 10:14	21K
README.html	2026-11-04 10:24	27K
phonopy_params.yaml	2026-11-04 10:24	38K
espresso.pwo	2026-11-04 10:17	625K
VZn3.xml	2026-11-04 10:17	1.3M
properties.h5	2026-11-04 10:24	3.1M
properties.toml	2026-11-04 10:24	11M

VZn3 computation [ESPRESSO]

This page presents an overview of the calculation performed for VZn3.

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_PHONONS_DIFFRACTION_XAS

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

Calculator Configuration

{'template': , 'profile': , 'directory': PosixPath('/var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412', 'prefix': 'VZn3', '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(4), np.int64(4), np.int64(4)), 'pseudopotentials': {'V': 'v_pbe_v1.4.uspp.F.UPF', 'V1': 'v_pbe_v1.4.uspp.F.UPF', 'V2': 'v_pbe_v1.4.uspp.F.UPF', 'V3': 'v_pbe_v1.4.uspp.F.UPF', 'V4': 'v_pbe_v1.4.uspp.F.UPF', 'V5': 'v_pbe_v1.4.uspp.F.UPF', 'V6': 'v_pbe_v1.4.uspp.F.UPF', 'V7': 'v_pbe_v1.4.uspp.F.UPF', 'V8': 'v_pbe_v1.4.uspp.F.UPF', 'V9': 'v_pbe_v1.4.uspp.F.UPF', 'Zn': 'Zn_pbe_v1.uspp.F.UPF', 'Zn1': 'Zn_pbe_v1.uspp.F.UPF', 'Zn2': 'Zn_pbe_v1.uspp.F.UPF', 'Zn3': 'Zn_pbe_v1.uspp.F.UPF', 'Zn4': 'Zn_pbe_v1.uspp.F.UPF', 'Zn5': 'Zn_pbe_v1.uspp.F.UPF', 'Zn6': 'Zn_pbe_v1.uspp.F.UPF', 'Zn7': 'Zn_pbe_v1.uspp.F.UPF', 'Zn8': 'Zn_pbe_v1.uspp.F.UPF', 'Zn9': 'Zn_pbe_v1.uspp.F.UPF'}}, 'atoms': Atoms(symbols='VZn3', pbc=True, cell=[3.78548116, 3.78548116, 3.78548116], initial_magmoms=..., spacegroup_kinds=..., calculator=Espresso(...)), 'results': {}, 'use_cache': True}

The setting used are:

Settings

{'version': '26.10.31', 'atoms': '/var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412/VZn3.cif', 'calculator': 'ESPRESSO', 'compute': 'ELECTRONS_PHONONS_DIFFRACTION_XAS', 'convergence': 1e-05, 'diffraction_B': 0, 'diffraction_bins': 10000, 'diffraction_qmax': 25, 'directory': '/var/lib/material-modelling/data/VZn3.cif-QuantumEspresso-lakhdar-20261104-101412', 'displacement': 0.01, 'ecut': 408.17079, 'eigensolver': 'dav', 'epoints': 101, 'hubbard': 'auto', 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([4, 4, 4]), 'label': 'VZn3', 'log': None, 'maxiter': None, 'mpi': 10, 'mpirun': '/usr/bin/mpirun -np 10', 'nbands': None, 'occupations': 0.13, 'parallel_displacements': 1, 'potentials': '/usr/share/espresso/pseudo', 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'spin': 'auto', 'start_date': 'Wed Nov  4 10:14:13 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': 'lakhdar', 'user_ip': ' [195.221.10.47]', 'chemical_symbols': ['V', 'Zn', 'Zn', 'Zn'], 'chemical_formula': 'VZn3', 'cell_parameters': array([ 3.78548116,  3.78548116,  3.78548116, 90.        , 90.        ,
       90.        ]), 'kpts_density': np.int64(2048), 'Atoms': Atoms(symbols='VZn3', pbc=True, cell=[3.78548116, 3.78548116, 3.78548116], initial_magmoms=..., spacegroup_kinds=..., calculator=Espresso(...))}

Lattice cell on Wed Nov 4 10:14:14 2026

Generated:

(open full plot)
🖼 bravais_lattice.svg
🖼 VZn3.png
💬 This is VZn3 CUB(a=3.78548)
💬 Lattice cell parameters [a,b,c, alpha,beta,gamma]=[ 3.78548116 3.78548116 3.78548116 90. 90. 90. ]
💬 The Bravais lattice is shown in [bravais_lattice.svg]. The red path connects special points in the Brillouin Zone.
💬 Spin-polarized calculation, ferromagnetic start on 1 transition-metal atoms.
Data files: 📊 VZn3.cif (0.7 KB) 📊 VZn3.json (0.6 KB)

Ground state on Wed Nov 4 10:14:36 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 (0.9 KB)

Properties:

{'angular_momentum': array([0., 0., 0.]), 'center_of_mass': array([1.00167256, 1.00167256, 1.00167256]), 'charges': None, 'dipole_moment': None, 'Fermi_level': 15.5456, 'kinetic_energy': 0.0, 'magnetic_moment': None, 'momenta': array([[0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.]]), 'moments_of_inertia': array([427.38230761, 427.38230761, 468.44337226]), 'potential_energy': -20810.890599472164, 'stress': array([ 0.36609148, 0.36609148, 0.36609148, -0. , -0. , -0. ]), 'total_energy': -20810.890599472164}

Electronic density of states on Wed Nov 4 10:14:38 2026

Generated:

VZn3 e-DOS in eV wrt Fermi Level 15.5456 [ESPRESSO] (open full plot)
🖼 electronic_dos.svg
🖼 electronic_dos.png
💬 VZn3 e-DOS in eV wrt Fermi Level 15.5456 [ESPRESSO]
💬 Tabulated density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path on Wed Nov 4 10:17:36 2026

Generated:

VZn3 electronic band structure 1d in eV [ESPRESSO] (open full plot)
VZn3 electronic band structure 1d in eV [ESPRESSO] ARPES (Ef=15.277 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
💬 VZn3 electronic band structure 1d in eV [ESPRESSO]
💬 Fermi level Ef=15.2765 eV. Gap=2.90 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 (911.1 KB) 📊 electronic_band_structure_1d.mat (665.6 KB) 📊 electronic_band_structure_1d.json (240.4 KB) 📊 electronic_band_structure_1d_arpes.nrrd (245.6 KB) 📊 electronic_band_structure_1d.json (240.4 KB)

Vibrational density of states (harmonic) on Wed Nov 4 10:24:48 2026

Generated:

VZn3 phonon density of states (harmonic) in meV [ESPRESSO/PhonoPy] (open full plot)
🖼 phonon_dos.svg
🖼 phonon_dos.png
💬 VZn3 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 Wed Nov 4 10:24:52 2026

Generated:

VZn3 phonon dispersion (harmonic) in meV [ESPRESSO] (open full plot)
VZn3 phonon dispersion (harmonic) in meV [ESPRESSO] Sqw_powder_neutron (log10) (open full plot)
VZn3 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
💬 VZn3 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 (1.1 MB) 📊 phonon_band_structure_1d.mat (1.1 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 (56.4 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 (51.9 KB)

Powder diffraction I(q) (neutrons and X-rays) on Wed Nov 4 10:24:55 2026

Generated:

VZn3 powder diffraction I(q) (open full plot)
$diffraction.svg$
🖼 diffraction.svg
$diffraction.png$
🖼 diffraction.png
💬 VZn3 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 (912.0 KB) 📊 diffraction.mat (903.0 KB)

X-ray absorption spectrum estimate on Wed Nov 4 10:24:55 2026

Generated:

X-ray absorption spectrum estimate (open full plot)
🖼 xas.svg
🖼 xas.png
💬 X-ray absorption spectrum estimate
💬 | E0=0.5129 keV: V L3 | E0=0.5205 keV: V L2 | E0=0.6282 keV: V L1 | E0=1.0197 keV: Zn L3 | E0=1.0428 keV: Zn L2 | E0=1.1936 keV: Zn L1 | E0=5.4651 keV: V K | E0=9.6586 keV: Zn K
💬 Edges are marked with dashed vertical red lines. Window [0.410,11.590] 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 Wed Nov 4 10:24:56 2026

Generated:

Data files: 📊 properties.h5 (3.1 MB) 📊 properties.toml (10.5 MB)

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

Duration: 641.9466528892517

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