Index of /data/material_modeling/MoS2_OCD_9007660.cif-GPAW-paveldudin-20230928-150759

	Name	Last modified	Size	Description
	Parent Directory		-
	config.toml	2023-09-28 15:07	549
	Mo2S4.py	2023-09-28 15:08	669
	ground-state.toml	2023-09-28 15:09	780
	Mo2S4.json	2023-09-28 15:08	827
	Mo2S4.cif	2023-09-28 15:08	875
	settings.toml	2023-09-28 15:11	1.3K
	material_modeling-log.txt	2023-09-28 15:11	1.3K
	MoS2_OCD_9007660.cif	2023-09-28 15:07	1.4K
	Mo2S4.html	2023-09-28 15:08	2.0K
	Mo2S4.png	2023-09-28 15:08	5.5K
	README.html	2023-09-28 15:11	6.2K
	properties.toml	2023-09-28 15:11	12K
	electronic_dos.svg	2023-09-28 15:09	21K
	bravais_lattice.svg	2023-09-28 15:08	23K
	calculator.log	2023-09-28 15:11	23K
	electronic_dos.png	2023-09-28 15:09	25K
	electronic_band_structure.json	2023-09-28 15:11	27K
	properties.h5	2023-09-28 15:11	41K
	electronic_band_structure.png	2023-09-28 15:11	54K
	electronic_band_structure.svg	2023-09-28 15:11	63K
	calculator.gpw	2023-09-28 15:09	1.5M

Mo2S4 computation [GPAW]

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

The following computations are requested:

• ELECTRONS

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

• {'parallel': {'kpt': None, 'domain': 1, 'band': 1, 'order': 'kdb', 'stridebands': False, 'augment_grids': False, 'sl_auto': False, 'sl_default': None, 'sl_diagonalize': None, 'sl_inverse_cholesky': None, 'sl_lcao': None, 'sl_lrtddft': None, 'use_elpa': False, 'elpasolver': '2stage', 'buffer_size': None}, 'timer': , 'scf': None, 'wfs': None, 'density': None, 'hamiltonian': None, 'spos_ac': None, 'observers': [], 'initialized': False, 'world': , 'log': , 'reader': None, 'atoms': None, 'results': {}, 'parameters': {'mode': 'pw', 'xc': 'PBE', 'occupations': {'name': 'fermi-dirac', 'width': 0.13}, 'poissonsolver': None, 'h': None, 'gpts': None, 'kpts': (3, 3, 3), 'nbands': None, 'charge': 0, 'setups': {}, 'basis': {}, 'spinpol': None, 'filter': None, 'mixer': None, 'eigensolver': 'rmm-diis', 'background_charge': None, 'experimental': {'reuse_wfs_method': 'paw', 'niter_fixdensity': 0, 'magmoms': None, 'soc': None, 'kpt_refine': None}, 'external': None, 'random': False, 'hund': False, 'maxiter': 333, 'symmetry': 'off', 'convergence': {'energy': 1e-05}, 'verbose': 0, 'fixdensity': False, 'dtype': None}, '_directory': '.', 'prefix': None, 'name': 'gpaw'}

The setting used are:

• {'atoms': '/var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-GPAW-paveldudin-20230928-150759/MoS2_OCD_9007660.cif', 'directory': '/var/www/html/data/material_modeling/MoS2_OCD_9007660.cif-GPAW-paveldudin-20230928-150759/', 'mpi': 8, 'start_date': 'Thu Sep 28 15:08:02 2023', 'compute': 'ELECTRONS', 'log': None, 'calculator': 'GPAW', 'convergence': 1e-05, 'displacement': 0.01, 'ecut': None, 'eigensolver': 'rmm-diis', 'maxiter': None, 'nbands': None, 'occupations': 0.13, 'potentials': None, '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=GPAW(...))}

Lattice cell at Thu Sep 28 15:08:04 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 15:09:45 2023

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

Properties:

• {'magnetic_moment': 0.0, 'kinetic_energy': 0.0, 'potential_energy': -43.78505761517259, 'stress': array([-3.18665996e-02, -3.18633065e-02, -6.40308423e-02, -8.07755017e-06, 4.66045286e-06, -2.29280271e-06]), 'momenta': array([[0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.], [0., 0., 0.]]), 'total_energy': -43.78505761517259, 'angular_momentum': array([0., 0., 0.]), 'charges': None, 'dipole_moment': array([-8.39663339e-05, 1.45394819e-04, 9.38522171e-08]), 'moments_of_inertia': array([ 256.14930144, 3325.99042454, 3582.13972595]), 'center_of_mass': array([0.79024526, 1.36876136, 6.1475 ]), 'Fermi_level': 8.684060853129363}

Electronic density of states at Thu Sep 28 15:09:45 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 15:11:16 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].

End of calculation at Thu Sep 28 15:11:16 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