Mo2S4 computation [QUANTUMESPRESSO]

This page presents an overview of the calculation performed for the material Mo2S4.

The following computations are requested:

• ELECTRONS_3D_PHONONS_3D

The calculator being used is: QUANTUMESPRESSO which detailed configuration as follows:

• {'atoms': None, 'results': {}, 'parameters': {'use_symmetry': False, 'tstress': True, 'tprnfor': True, 'verbosity': 'high', 'conv_thr': 1e-05, 'ecutwfc': 20.0, 'kpts': (3, 3, 3), 'mixing_beta': 0.7, 'pseudo_dir': '/usr/share/espresso/pseudo', 'wdir': '/var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-QuantumEspresso-paveldudin-20230928-150940/', 'outdir': '/var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-QuantumEspresso-paveldudin-20230928-150940/', 'occupations': 'smearing', 'smearing': 'methfessel-paxton', 'degauss': 0.009558823529411765, 'diagonalization': 'david', 'xc': 'PBE', 'pseudopotentials': {'Nb': 'Nb.pbe-spn-kjpaw_psl.0.3.0.UPF', 'Ar': 'Ar.paw.z_8.ld1.psl.v1.0.0-high.upf', 'Fe': 'Fe.pbe-spn-kjpaw_psl.0.2.1.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', 'Bk': 'Bk.paw.z_19.ld1.uni-marburg.v0.upf', 'F': 'F.oncvpsp.upf', 'La': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'Y': 'Y_pbe_v1.uspp.F.UPF', 'H': 'H_ONCV_PBE-1.0.oncvpsp.upf', 'Mg': 'mg_pbe_v1.4.uspp.F.UPF', 'Fr': 'Fr.paw.z_19.ld1.psl.v1.0.0-high.upf', 'Rn': 'Rn.paw.z_18.ld1.psl.v1.0.0-high.upf', 'N': 'N.oncvpsp.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', 'Po': 'Po.pbe-dn-rrkjus_psl.1.0.0.UPF', 'As': 'As.nc.z_15.oncvpsp3.dojo.v4-std.upf', 'I': 'I.nc.z_17.oncvpsp4.sg15.v0.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', 'Co': 'Co_pbe_v1.2.uspp.F.UPF', 'Cm': 'Cm.paw.z_18.ld1.uni-marburg.v0.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', 'Ba': 'Ba.nc.z_10.oncvpsp4.dojo.v4-sp.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', 'Cs': 'Cs.nc.z_9.oncvpsp3.dojo.v4-str.upf', 'Lu': 'Lu.paw.z_25.atompaw.wentzcovitch.v1.2.upf', 'Sb': 'sb_pbe_v1.4.uspp.F.UPF', 'Re': 'Re_pbe_v1.2.uspp.F.UPF', 'Eu': 'Eu.paw.z_17.atompaw.wentzcovitch.v1.2.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', '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', 'Be': 'Be_ONCV_PBE-1.0.oncvpsp.upf', 'Gd': 'Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf', 'Te': 'Te.us.z_6.ld1.psl.v1.0.0-low.upf', 'Xe': 'Xe.paw.z_18.ld1.psl.v1.0.0-high.upf', 'Pt': 'Pt.pbe-spfn-rrkjus_psl.1.0.0.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', 'Sc': 'Sc.pbe-spn-kjpaw_psl.0.2.3.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', 'No': 'No.paw.z_24.ld1.uni-marburg.v0.upf', 'Na': 'Na.paw.z_9.ld1.psl.v1.0.0-low.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', 'Cl': 'Cl.pbe-n-rrkjus_psl.1.0.0.UPF', 'Hg': 'Hg.us.z_12.uspp.gbrv.v1.upf', 'Zn': 'Zn_pbe_v1.uspp.F.UPF', 'Ti': 'ti_pbe_v1.4.uspp.F.UPF', 'Ne': 'Ne.paw.z_8.ld1.psl.v1.0.0-high.upf', 'Kr': 'Kr.paw.z_18.ld1.psl.v1.0.0-high.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', 'Er': 'Er.paw.z_22.atompaw.wentzcovitch.v1.2.upf', 'Yb': 'Yb.paw.z_24.atompaw.wentzcovitch.v1.2.upf', 'Cd': 'Cd.paw.z_20.ld1.psl.v1.0.0-high.upf', 'Tc': 'Tc_ONCV_PBE-1.0.oncvpsp.upf', 'Ir': 'Ir.us.z_31.ld1.psl.v1.0.0-high.upf', 'Hf-sp': 'Hf-sp.oncvpsp.upf', 'B': 'B_pbe_v1.01.uspp.F.UPF'}}, '_directory': '.', 'prefix': 'Mo2S4', 'name': 'espresso', 'get_spin_polarized': >, 'command': '/usr/bin/mpirun -np 8 /usr/bin/pw.x -in PREFIX.pwi > PREFIX.pwo', 'calc': None}

The setting used are:

• {'atoms': '/var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-QuantumEspresso-paveldudin-20230928-150940/MoS2_OCD_9007660.cif', 'directory': '/var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-QuantumEspresso-paveldudin-20230928-150940/', 'mpi': 8, 'start_date': 'Thu Sep 28 15:09:43 2023', 'compute': 'ELECTRONS_3D_PHONONS_3D', 'log': None, 'calculator': 'QUANTUMESPRESSO', 'convergence': 1e-05, 'displacement': 0.01, 'ecut': 272.0, 'eigensolver': 'rmm-diis', 'maxiter': None, 'nbands': None, 'occupations': 0.13, 'potentials': '/usr/share/espresso/pseudo', 'xc': 'PBE', 'smearing': 'semiconductor', 'user_id': 'paveldudin', 'user_ip': ' [192.168.3.58]', 'mpirun': '/usr/bin/mpirun -np 8', 'chemical_symbols': ['Mo', 'Mo', 'S', 'S', 'S', 'S'], 'chemical_formula': 'Mo2S4', 'supercell': array([2, 2, 2]), 'kpoints': array([3, 3, 3]), 'kpts_density': 1296, 'label': 'Mo2S4', 'Atoms': Atoms(symbols='Mo2S4', pbc=True, cell=[[3.161, 0.0, 0.0], [-1.5804999999999993, 2.7375063013626106, 0.0], [0.0, 0.0, 12.295]], spacegroup_kinds=..., calculator=Espresso(...))}

Lattice cell at Thu Sep 28 15:09:44 2023

• [Mo2S4.png]
• [Mo2S4.html]
• [Mo2S4.py]
• [Mo2S4.cif]
• [Mo2S4.json]
• [bravais_lattice.svg]
• This is Mo2S4 HEX(a=3.161, c=12.295)
• The Bravais lattice is shown. The red path connects special points in the Brillouin Zone.

Ground state at Thu Sep 28 15:09:47 2023

• [ground-state.toml]
• Energies are e.g. in [eV].
• Refer to the ASE documentation to learn about signification and units.

Properties:

• {'magnetic_moment': None, 'kinetic_energy': 0.0, 'potential_energy': -5043.413553468359, 'stress': array([ 1.85952625e-01, 1.85953544e-01, 1.44945870e-01, -9.18157615e-06, 5.50894569e-06, -9.18157615e-07]), 'momenta': array([[0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.]]), 'total_energy': -5043.413553468359, 'angular_momentum': array([0., 0., 0.]), 'charges': None, 'dipole_moment': None, 'moments_of_inertia': array([ 256.14930144, 3325.99042454, 3582.13972595]), 'center_of_mass': array([0.79024526, 1.36876136, 6.1475 ]), 'Fermi_level': 11.9563}

Electronic density of states at Thu Sep 28 15:09:48 2023

• [electronic_dos.svg]
• [electronic_dos.png]
• [electronic_dos.png]
• The absolute electronic energy is shown in [eV]. You may subtract it to the Fermi level.
• Tabulated electronic density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path at Thu Sep 28 15:10:01 2023

• [electronic_band_structure.svg]
• [electronic_band_structure.png]
• [electronic_band_structure.json]
• The absolute electronic energy is shown in [eV]. You may subtract it to the Fermi level. Momentum is given in [rlu].
• Tabulated data is available in [properties.h5:/electronic_band_structure].

Electronic band structure in full BZ at Thu Sep 28 15:26:20 2023

• [electronic_band_structure_3d.json]
• [electronic_band_structure_3d.h5]
• The absolute energy is shown in [eV]. You may subtract it to the Fermi level.
• Tabulated [HKL,E] data is available in [properties.h5:/electronic_band_structure].
• Refer to [electronic_band_structure_3d.h5:/FREQ] to get and visualize the 4D [HKLE] cube. We recommand: 'silx view'.

Phononic density of states at Thu Sep 28 17:18:15 2023

• [phonon_dos.svg]
• [phonon_dos.png]
• The vibrational energy is shown in [THz], computed via Phonopy.
• Tabulated phonon density of states data is available in [properties.h5:/phonons_dos].

Phononic band structure along k-path at Thu Sep 28 17:18:19 2023

• [phonon_band_structure.svg]
• [phonon_band_structure.png]
• The vibrational energy is shown in [THz], the momentum is in [rlu]. Computed via Phonopy.
• Tabulated phonon band structure data is available in [properties.h5:/phonons]. Energy is in /frequencies, mode polarisation is in /eigenvectors, momentum is in /qpoints.

Phononic band structure in full BZ at Thu Sep 28 17:18:19 2023

• [phonon_band_structure_3d.h5]
• The vibrational energy is in [THz], momentum is in [rlu]. Computed via Phonopy.
• Tabulated [HKL,E] data is available in [properties.h5:/phonon_band_structure]. Energy is in /frequencies, mode polarisation is in /eigenvectors, momentum is in /qpoints..
• Refer to [phonon_band_structure_3d.h5:/FREQ] to get and visualize the 4D [HKLE] cube. We recommand 'silx view'.

End of calculation at Thu Sep 28 17:18:21 2023

• [settings.toml]
• [properties.toml]
• [properties.h5]

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

(c) Synchrotron SOLEIL GRADES/EXP