Ba4Fe8S12 computation [QUANTUMESPRESSO]

This page presents an overview of the calculation performed for the material Ba4Fe8S12.

The following computations are requested:

ELECTRONS_3D

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

{'atoms': None, 'results': {}, 'parameters': {'use_symmetry': False, 'tstress': True, 'tprnfor': True, 'verbosity': 'high', 'conv_thr': 1e-05, 'ecutwfc': 30.0, 'kpts': (4, 4, 4), 'mixing_beta': 0.7, 'pseudo_dir': '/usr/share/espresso/pseudo', 'wdir': '/var/www/html/data/material_modeling/BaFe2S3.cif-QuantumEspresso-farhie-20231002-114343/', 'outdir': '/var/www/html/data/material_modeling/BaFe2S3.cif-QuantumEspresso-farhie-20231002-114343/', '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': 'Ba4Fe8S12', '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/BaFe2S3.cif-QuantumEspresso-farhie-20231002-114343/BaFe2S3.cif', 'directory': '/var/www/html/data/material_modeling/BaFe2S3.cif-QuantumEspresso-farhie-20231002-114343/', 'mpi': 8, 'start_date': 'Mon Oct 2 11:43:45 2023', 'compute': 'ELECTRONS_3D', 'log': None, 'calculator': 'QUANTUMESPRESSO', 'convergence': 1e-05, 'displacement': 0.01, 'ecut': 408.0, 'eigensolver': 'rmm-diis', 'maxiter': None, 'nbands': None, 'occupations': 0.13, 'potentials': '/usr/share/espresso/pseudo', 'xc': 'PBE', 'smearing': 'semiconductor', 'user_id': 'farhie', 'user_ip': ' [192.168.7.118]', 'mpirun': '/usr/bin/mpirun -np 8', 'chemical_symbols': ['Ba', 'Ba', 'Ba', 'Ba', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'], 'chemical_formula': 'Ba4Fe8S12', 'supercell': array([1, 1, 1]), 'kpoints': array([4, 4, 4]), 'kpts_density': 1536, 'label': 'Ba4Fe8S12', 'Atoms': Atoms(symbols='Ba4Fe8S12', pbc=True, cell=[8.753242, 10.747326, 5.165124], spacegroup_kinds=..., calculator=Espresso(...))}

Lattice cell at Mon Oct 2 11:43:46 2023

Generated:

[Ba4Fe8S12.png]
[Ba4Fe8S12.html]
[Ba4Fe8S12.py]
[Ba4Fe8S12.cif]
[Ba4Fe8S12.json]
[bravais_lattice.svg]
This is Ba4Fe8S12 ORC(a=5.16512, b=8.75324, c=10.7473)
The Bravais lattice is shown in [bravais_lattice.svg]. The red path connects special points in the Brillouin Zone.

Ground state at Mon Oct 2 11:51:01 2023

Generated:

[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': -42859.27973985147, 'stress': array([-8.13524373e-02, -5.07989064e-02, -6.92290842e-02, 9.18157615e-07, -0.00000000e+00, -0.00000000e+00]), 'momenta': array([[0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.]]), 'total_energy': -42859.27973985147, 'angular_momentum': array([0., 0., 0.]), 'charges': None, 'dipole_moment': None, 'moments_of_inertia': array([11067.26385622, 16420.55579542, 22086.60096502]), 'center_of_mass': array([3.30282444, 4.50432691, 2.16476238]), 'Fermi_level': 9.9093}

Electronic density of states at Mon Oct 2 11:51:01 2023

Generated:

[electronic_dos.svg]
[electronic_dos.png]
The electronic energy relative to the Fermi level 9.9093 is shown in [eV].
Tabulated electronic density of states data is available in [properties.h5:/electronic_dos].

Electronic band structure along k-path at Mon Oct 2 11:57:04 2023

Generated:

[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 (shown as a dashed line). Momentum is given in [rlu].
Tabulated data is available in [properties.h5:/electronic_band_structure].

Electronic band structure in full BZ at Mon Oct 2 20:00:38 2023

Generated:

[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'.

End of calculation at Mon Oct 2 20:00:39 2023

Generated:

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

Duration: 29813.016668081284

- Project code at Gitlab