MgO computation [ESPRESSO]

This page presents an overview of the calculation performed for the material MgO.

The following computations are requested:

• ELECTRONS_3D_PHONONS_3D

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

• {'atoms': None, 'results': {}, 'parameters': {'use_symmetry': False, 'tstress': True, 'tprnfor': True, 'verbosity': 'high', 'conv_thr': 1e-05, 'ecutwfc': 20.0, 'kpts': (4, 4, 4), 'mixing_beta': 0.7, 'pseudo_dir': '/usr/share/espresso/pseudo', 'wdir': '/var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-145449', 'outdir': '/var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-145449', 'occupations': 'smearing', 'smearing': 'methfessel-paxton', 'degauss': 0.009558823529411765, 'diagonalization': 'david', 'xc': 'PBE', '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'}}, '_directory': '.', 'prefix': 'MgO', 'name': 'espresso', 'get_spin_polarized': >, 'command': '/usr/bin/mpirun -np 32 /usr/bin/pw.x -npool 16 -ndiag 4 -in PREFIX.pwi > PREFIX.pwo', 'calc': None}

The setting used are:

• {'version': '1.0.8', 'atoms': '/var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-145449/1000053.cif', 'calculator': 'ESPRESSO', 'compute': 'ELECTRONS_3D_PHONONS_3D', 'convergence': 1e-05, 'directory': '/var/www/html/data/material-modeling/1000053.cif-QuantumEspresso-herculesd-20250827-145449', 'displacement': 0.01, 'ecut': 272.0, 'eigensolver': 'rmm-diis', 'epoints': 101, 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([4, 4, 4]), 'label': 'MgO', 'log': None, 'maxiter': None, 'mpi': 32, 'nbands': None, 'occupations': 0.13, 'potentials': '/usr/share/espresso/pseudo', 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'start_date': 'Wed Aug 27 14:54:51 2025', 'supercell': array([2, 2, 2]), 'tolerance': 1e-05, 'to_all': False, 'to_hdf5': True, 'to_html': True, 'to_json': False, 'to_mat': True, 'to_npy': True, 'to_nrrd': True, 'to_mccode': True, 'to_png': False, 'to_svg': True, 'to_toml': False, 'temperature': 300, 'wpoints': 51, 'xc': 'PBE', 'xray_energy': 38, 'xray_polar': array([1, 0, 0]), 'smearing': 'semiconductor', 'user_id': 'herculesd', 'user_ip': ' [195.221.10.47]', 'chemical_symbols': ['Mg', 'O'], 'chemical_formula': 'MgO', 'cell_parameters': array([ 4.217, 4.217, 4.217, 90. , 90. , 90. ]), 'kpts_density': 1024, 'Atoms': Atoms(symbols='MgO', pbc=True, cell=[[0.0, 2.1085, 2.1085], [2.1085, 0.0, 2.1085], [2.1085, 2.1085, 0.0]], calculator=Espresso(...)), 'mpirun': '/usr/bin/mpirun -np 32'}

Lattice cell on Wed Aug 27 14:54:52 2025

• [bravais_lattice.svg]
• [MgO.html]
• [MgO.cif]
• This is MgO FCC(a=4.217)
• Lattice cell parameters [a,b,c, alpha,beta,gamma]=[ 4.217 4.217 4.217 90. 90. 90. ]
• The Bravais lattice is shown in [bravais_lattice.svg]. The red path connects special points in the Brillouin Zone.

Ground state on Wed Aug 27 14:54:55 2025

• [properties.h5]
• Energies are e.g. in [eV].
• Refer to the ASE documentation to learn about signification and units.

Properties:

• {'angular_momentum': array([0., 0., 0.]), 'center_of_mass': array([0.83698619, 0.83698619, 0.83698619]), 'charges': None, 'dipole_moment': None, 'Fermi_level': 8.5166, 'kinetic_energy': 0.0, 'magnetic_moment': None, 'momenta': array([[0., 0., 0.], [0., 0., 0.]]), 'moments_of_inertia': array([-2.13162821e-14, 1.28679326e+02, 1.28679326e+02]), 'potential_energy': -1018.9120614370116, 'stress': array([ 1.16171729, 1.16171729, 1.16171729, -0. , -0. , -0. ]), 'total_energy': -1018.9120614370116}

Electronic density of states on Wed Aug 27 14:54:55 2025

• MgO e-DOS in eV wrt Fermi Level 8.5166 [ESPRESSO]
• [electronic_dos.svg]
• Tabulated density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path on Wed Aug 27 14:54:59 2025

• MgO electronic band structure 1d in eV [ESPRESSO]
• [electronic_band_structure_1d.h5]
• [electronic_band_structure_1d.mat]
• [electronic_band_structure_1d.svg]
• You may open the following plot for an interactive view.
• [electronic_band_structure_1d.html]
• [electronic_band_structure_1d_arpes.nrrd]
• [electronic_band_structure_1d_arpes.svg]
• Fermi level Ef=8.6547 eV. Gap=3423.70 meV. Xray Polarization=[1 0 0].
• Tabulated band structure data is available in [properties.h5:/electronic_band_structure_1d].

Electronic band structure in full BZ on Wed Aug 27 14:55:05 2025

• MgO electronic band structure 3d in eV [ESPRESSO]
• [electronic_band_structure_3d.h5]
• [electronic_band_structure_3d.mat]
• [electronic_band_structure_3d_energies.npy]
• [electronic_band_structure_3d_energies.nrrd]
• [electronic_band_structure_3d_arpes_I.npy]
• [electronic_band_structure_3d_arpes_I.nrrd]
• The following data is 3D plot arpes_I for H=0.00
• HKL=(0.00,-0.45:0.45,-0.45:0.45).
• Energy=0.89:8.75 eV
• Fermi level Ef=8.4869 eV. Gap=3664.20 meV. Xray Polarization=[1 0 0].
• [electronic_band_structure_3d_arpes_I.html]
• 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.

Vibrational density of states (harmonic) on Wed Aug 27 14:55:18 2025

• MgO phonon density of states (harmonic) in meV [ESPRESSO/PhonoPy]
• [phonon_dos.svg]
• Tabulated density of states data is available in [properties.h5:/phonon_dos].

Vibrational band structure along k-path (harmonic) on Wed Aug 27 14:55:22 2025

• MgO phonon dispersion (harmonic) in meV [ESPRESSO]
• [phonon_band_structure_1d.h5]
• [phonon_band_structure_1d.mat]
• WARNING: the phonon_band_structure_1d BZ special points ['G', 'K', 'L', 'U', 'W', 'X'] may be shifted wrt their real position along K-path.
• [phonon_band_structure_1d.svg]
• You may open the following plot for an interactive view.
• [phonon_band_structure_1d.html]
• Powder average Sqw_powder_neutron cross-section (coherent inelastic)
• [phonon_band_structure_1d_Sqw_powder_neutron.npy]
• [phonon_band_structure_1d_Sqw_powder_neutron.nrrd]
• [phonon_band_structure_1d_Sqw_powder_neutron.h5]
• data/phonon_band_structure_1d_Sqw_powder_neutron.sqw
• [phonon_band_structure_1d_Sqw_powder_neutron.svg]
• [phonon_band_structure_1d_Sqw_powder_neutron.png]
• Powder average Sqw_powder_xray cross-section (coherent inelastic)
• [phonon_band_structure_1d_Sqw_powder_xray.npy]
• [phonon_band_structure_1d_Sqw_powder_xray.nrrd]
• [phonon_band_structure_1d_Sqw_powder_xray.h5]
• data/phonon_band_structure_1d_Sqw_powder_xray.sqw
• [phonon_band_structure_1d_Sqw_powder_xray.svg]
• [phonon_band_structure_1d_Sqw_powder_xray.png]
• Tabulated band structure data is available in [properties.h5:/phonon_band_structure_1d].

Vibrational band structure in full BZ (harmonic) on Wed Aug 27 14:55:25 2025

• MgO phonon dispersion (harmonic) in meV [ESPRESSO]
• [phonon_band_structure_3d.h5]
• [phonon_band_structure_3d.mat]
• [phonon_band_structure_3d_energies.npy]
• [phonon_band_structure_3d_energies.nrrd]
• [phonon_band_structure_3d_Sqw_neutron.npy]
• [phonon_band_structure_3d_Sqw_neutron.nrrd]
• The following data is 3D plot Sqw_neutron for H=0.00
• HKL=(0.00,-1.00:1.00,-1.00:1.00).
• Energy=0.00:79.05 meV
• [phonon_band_structure_3d_Sqw_neutron.html]
• [phonon_band_structure_3d_Sqw_xray.npy]
• [phonon_band_structure_3d_Sqw_xray.nrrd]
• The following data is 3D plot Sqw_xray for H=0.00
• HKL=(0.00,-1.00:1.00,-1.00:1.00).
• Energy=0.00:79.05 meV
• [phonon_band_structure_3d_Sqw_xray.html]
• Powder average Sqw_powder_neutron cross-section (coherent inelastic)
• [phonon_band_structure_3d_Sqw_powder_neutron.npy]
• [phonon_band_structure_3d_Sqw_powder_neutron.nrrd]
• [phonon_band_structure_3d_Sqw_powder_neutron.h5]
• data/phonon_band_structure_3d_Sqw_powder_neutron.sqw
• [phonon_band_structure_3d_Sqw_powder_neutron.svg]
• [phonon_band_structure_3d_Sqw_powder_neutron.png]
• Powder average Sqw_powder_xray cross-section (coherent inelastic)
• [phonon_band_structure_3d_Sqw_powder_xray.npy]
• [phonon_band_structure_3d_Sqw_powder_xray.nrrd]
• [phonon_band_structure_3d_Sqw_powder_xray.h5]
• data/phonon_band_structure_3d_Sqw_powder_xray.sqw
• [phonon_band_structure_3d_Sqw_powder_xray.svg]
• [phonon_band_structure_3d_Sqw_powder_xray.png]
• 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.

End of calculation on Wed Aug 27 14:55:25 2025

• [properties.h5]

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

(c) Synchrotron SOLEIL GRADES/EXP