Br2Cr2S2 computation [QUANTUMESPRESSO]

This page presents an overview of the calculation performed for the material Br2Cr2S2.

The following computations are requested:

• ELECTRONS_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': 60.0, 'kpts': (3, 3, 3), 'mixing_beta': 0.7, 'pseudo_dir': '/usr/share/espresso/pseudo', 'wdir': '/var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/', 'outdir': '/var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/', '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-kjpaw_psl.1.0.0.UPF', 'Fe': 'Fe.pbe-mt_fhi.UPF', 'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Ni': 'Ni.pz-nd-rrkjus.UPF', 'Kr': 'Kr_ONCV_PBE-1.0.oncvpsp.upf', 'Ho': 'Ho.paw.z_21.atompaw.wentzcovitch.v1.2.upf', 'Pt': 'Pt.rel-pz-n-rrkjus.UPF', 'Mo': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'H': 'H.pbe-rrkjus_psl.1.0.0.UPF', 'Au': 'Au.pz-rrkjus_aewfc.UPF', 'v': 'v_pbe_v1.4.uspp.F.UPF', 'O': 'O.pz-rrkjus.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', 'Si': 'Si.pz-vbc.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.1.0.0.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', 'Mg': 'Mg.pbe-n-kjpaw_psl.0.3.0.UPF', 'Ca': 'Ca_pbe_v1.uspp.F.UPF', 'cr': 'cr_pbe_v1.5.uspp.F.UPF', 's': 's_pbe_v1.4.uspp.F.UPF', 'B': 'B.pbe-n-kjpaw_psl.1.0.0.UPF', 'Rh': 'Rh_ONCV_PBE-1.0.oncvpsp.upf', 'Pa': 'Pa.paw.z_13.ld1.uni-marburg.v0.upf', 'Sc': 'Sc_ONCV_PBE-1.0.oncvpsp.upf', 'C': 'C.tpss-mt.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', 'Co': 'Co_pbe_v1.2.uspp.F.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', 'HUSPBE': 'HUSPBE.RRKJ3', 'As': 'As.pbe-n-rrkjus_psl.0.2.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', 'Li': 'Li.pbesol-s-kjpaw_psl.0.2.1.UPF', 'He': 'He_ONCV_PBE-1.0.oncvpsp.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', 'Cu': 'Cu.pbe-kjpaw.UPF', 'b': 'b_pbe_v1.4.uspp.F.UPF', 'CorelUSPBE': 'CorelUSPBE.RRKJ3.UPF', 'na': 'na_pbe_v1.5.uspp.F.UPF', 'U': 'U.paw.z_14.ld1.uni-marburg.v0.upf', 'Rhs': 'Rhs.pbe-rrkjus_lb.UPF', 'Sr': 'Sr_pbe_v1.uspp.F.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', 'clean': 'clean_ps', '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', 'Pb': 'Pb.pz-d-van.UPF', 'K': 'K.pbe-spn-kjpaw_psl.1.0.0.UPF', 'mn': 'mn_pbe_v1.5.uspp.F.UPF', 'Ti': 'Ti.pz-sp-van_ak.UPF', 'Pr': 'Pr.paw.z_13.atompaw.wentzcovitch.v1.2.upf', 'Gd': 'Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf', 'pb': 'pb_s.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', 'Ge': 'Ge.pbe-kjpaw.UPF', 'Cr': 'Cr.pbe-spn-kjpaw_psl.1.0.0.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', 'Er': 'Er.paw.z_22.atompaw.wentzcovitch.v1.2.upf', 'Yb': 'Yb.paw.z_24.atompaw.wentzcovitch.v1.2.upf', 'Tc': 'Tc_ONCV_PBE-1.0.oncvpsp.upf', 'Hf-sp': 'Hf-sp.oncvpsp.upf'}}, '_directory': '.', 'prefix': 'Br2Cr2S2', '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/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/CrSBr.cif', 'directory': '/var/www/html/data/material_modeling/CrSBr.cif-QuantumEspresso-victorp-20230831-145647/', 'mpi': 8, 'start_date': 'Thu Aug 31 14:56:50 2023', 'compute': 'ELECTRONS_3D', 'log': None, 'calculator': 'QUANTUMESPRESSO', 'convergence': 1e-05, 'displacement': 0.01, 'ecut': 816.0, 'eigensolver': 'rmm-diis', 'maxiter': None, 'nbands': None, 'occupations': 0.13, 'potentials': '/usr/share/espresso/pseudo', 'xc': 'PBE', 'smearing': 'semiconductor', 'user_id': 'victorp', 'user_ip': ' [192.168.7.213]', 'mpirun': '/usr/bin/mpirun -np 8', 'supercell': array([2, 2, 2]), 'kpoints': array([3, 3, 3]), 'kpts_density': 1296, 'label': 'Br2Cr2S2', 'Atoms': Atoms(symbols='Cr2S2Br2', pbc=True, cell=[3.54045614, 4.75547185, 8.39404235], spacegroup_kinds=..., calculator=Espresso(...))}

Lattice cell at Thu Aug 31 14:56:51 2023

• [Br2Cr2S2.png]
• [Br2Cr2S2.html]
• [Br2Cr2S2.py]
• [Br2Cr2S2.cif]
• [Br2Cr2S2.json]
• [bravais_lattice.svg]
• This is Br2Cr2S2 ORC(a=3.54046, b=4.75547, c=8.39404)
• The Bravais lattice is shown. The red path connects special points in the Brillouin Zone.

Ground state at Thu Aug 31 14:56:55 2023

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

Properties:

• {'magnetic_moment': None, 'kinetic_energy': 0.0, 'potential_energy': None, 'stress': None, 'momenta': array([[0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.]]), 'total_energy': None, 'angular_momentum': array([0., 0., 0.]), 'charges': None, 'dipole_moment': None, 'moments_of_inertia': array([ 604.30293948, 2412.19141364, 2813.51966717]), 'center_of_mass': array([0.88511403, 1.18886796, 4.19702117]), 'Fermi_level': None}

Electronic density of states at Thu Aug 31 14:56:56 2023

Electronic band structure along k-path at Thu Aug 31 14:56:58 2023

Electronic band structure in full BZ at Thu Aug 31 14:56:59 2023

End of calculation at Thu Aug 31 14:56:59 2023

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

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

(c) Synchrotron SOLEIL GRADES/EXP