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| Name | Last modified | Size | Description |
|---|---|---|---|---|
| Parent Directory | - | ||
| settings.toml | 2026-11-04 10:20 | 2.0K | |
| material-modelling-log.txt | 2026-11-04 10:21 | 3.5K | |
| espresso.pwo | 2026-11-04 10:21 | 35K | |
| espresso.pwi | 2026-11-04 10:21 | 1.3K | |
| espresso.err | 2026-11-04 10:21 | 1.0K | |
| data/ | 2026-11-04 10:21 | - | |
| config.toml | 2026-11-04 10:20 | 607 | |
| README.html | 2026-11-04 10:20 | 9.5K | |
| GaN.cif | 2026-11-04 10:20 | 940 | |
| Ga2N2.xml | 2026-11-04 10:21 | 42K | |
| Ga2N2.save/ | 2026-11-04 10:21 | - | |
This page presents an overview of the calculation performed for Ga2N2.
NOTE: This page is refreshed every 3 min as results are produced. Reload manually (Ctrl-R) to force update.The following computations are requested:
The calculator being used is: ESPRESSO which detailed configuration follows:
{'template': , 'profile': , 'directory': PosixPath('/var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102016'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102016', 'prefix': 'Ga2N2', 'verbosity': 'high', 'tstress': True, 'tprnfor': True, 'disk_io': 'low'}, 'system': {'ecutwfc': 30.0, 'occupations': 'smearing', 'nosym': False, 'noinv': True, 'input_dft': 'PBE', 'smearing': 'mv', 'degauss': 0.009554823852044876}, 'electrons': {'conv_thr': 7.349864501572982e-07, 'electron_maxstep': 100, 'diagonalization': 'david', 'mixing_beta': 0.7}}, 'kpts': (np.int64(4), np.int64(4), np.int64(4)), 'pseudopotentials': {'Ga': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Ga1': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Ga2': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Ga3': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Ga4': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Ga5': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Ga6': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Ga7': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Ga8': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Ga9': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'N': 'N.pbe-n-radius_5.UPF', 'N1': 'N.pbe-n-radius_5.UPF', 'N2': 'N.pbe-n-radius_5.UPF', 'N3': 'N.pbe-n-radius_5.UPF', 'N4': 'N.pbe-n-radius_5.UPF', 'N5': 'N.pbe-n-radius_5.UPF', 'N6': 'N.pbe-n-radius_5.UPF', 'N7': 'N.pbe-n-radius_5.UPF', 'N8': 'N.pbe-n-radius_5.UPF', 'N9': 'N.pbe-n-radius_5.UPF'}}, 'atoms': Atoms(symbols='Ga2N2', pbc=True, cell=[[3.1889304, 0.0, 0.0], [-1.5944651999999992, 2.7616947373004717, 0.0], [0.0, 0.0, 5.19235725]], spacegroup_kinds=..., calculator=Espresso(...)), 'results': {}, 'use_cache': True} The setting used are:
{'version': '26.10.31', 'atoms': '/var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102016/GaN.cif', 'calculator': 'ESPRESSO', 'compute': 'ELECTRONS_ELECTRONS_3D_PHONONS_PHONONS_3D_DIFFRACTION_FLUORESCENCE_XAS_OPTIMIZE', 'convergence': 1e-05, 'diffraction_B': 0, 'diffraction_bins': 10000, 'diffraction_qmax': 25, 'directory': '/var/lib/material-modelling/data/GaN.cif-QuantumEspresso-lakhdar-20261104-102016', 'displacement': 0.01, 'ecut': 408.17079, 'eigensolver': 'dav', 'epoints': 101, 'hubbard': 'auto', 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([4, 4, 4]), 'label': 'Ga2N2', 'log': None, 'maxiter': None, 'mpi': 8, 'mpirun': '/usr/bin/mpirun -np 8', 'nbands': None, 'occupations': 0.13, 'parallel_displacements': 1, 'potentials': '/usr/share/espresso/pseudo', 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'spin': 'auto', 'start_date': 'Wed Nov 4 10:20:17 2026', 'supercell': array([2, 2, 2]), 'temperature': 300, 'to_all': 'True', 'to_hdf5': True, 'to_html': True, 'to_json': True, 'tolerance': 1e-05, 'to_mat': True, 'to_mccode': True, 'to_npy': True, 'to_nrrd': True, 'to_png': True, 'to_svg': True, 'to_toml': True, 'wpoints': 51, 'xas_bins': 10000, 'xas_emax': None, 'xas_emin': None, 'xc': 'PBE', 'xray_energy': 38, 'xray_polar': array([1, 0, 0]), 'smearing': 'semiconductor', 'user_id': 'lakhdar', 'user_ip': ' [195.221.10.47]', 'chemical_symbols': ['Ga', 'Ga', 'N', 'N'], 'chemical_formula': 'Ga2N2', 'cell_parameters': array([ 3.1889304 , 3.1889304 , 5.19235725, 90. ,
90. , 120. ]), 'kpts_density': np.int64(2048), 'Atoms': Atoms(symbols='Ga2N2', pbc=True, cell=[[3.1889304, 0.0, 0.0], [-1.5944651999999992, 2.7616947373004717, 0.0], [0.0, 0.0, 5.19235725]], spacegroup_kinds=..., calculator=Espresso(...))}Generated:
