Index of /data/material-modelling/Fe2O3_orthorombic_01.cif-QuantumEspresso-farhi-20261028-150027

[ICO]NameLast modifiedSizeDescription
[PARENTDIR]Parent Directory  -  
[ ]Fe2O3_orthorombic_01.cif2026-10-28 14:55 1.3K 
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[DIR]Fe16O24.save/2026-10-29 14:41 -  
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[TXT]README.html2026-10-29 14:42 20K 
[ ]config.toml2026-10-28 14:55 614  
[DIR]data/2026-10-29 14:42 -  
[ ]espresso.err2026-10-29 14:42 6.5K 
[ ]espresso.pwi2026-10-28 23:18 23K 
[ ]espresso.pwo2026-10-29 14:42 133K 
[TXT]material-modelling-log.txt2026-10-29 14:42 5.4K 
[ ]properties.h52026-10-29 14:42 228K 
[ ]properties.toml2026-10-29 14:42 804K 
[ ]settings.toml2026-10-28 14:55 6.2K 
Fe16O24 computation [ESPRESSO]

Fe16O24 computation [ESPRESSO]

This page presents an overview of the calculation performed for Fe16O24.

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:

Calculator Configuration{'template': , 'profile': , 'directory': PosixPath('/var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-farhi-20261028-150027'), 'parameters': {'input_data': {'control': {'outdir': '/var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-farhi-20261028-150027', 'prefix': 'Fe16O24', 'verbosity': 'high', 'tstress': True, 'tprnfor': True, 'disk_io': 'low'}, 'system': {'ecutwfc': 30.0, 'occupations': 'smearing', 'nosym': True, 'noinv': True, 'input_dft': 'PBE', 'smearing': 'methfessel-paxton', 'degauss': 0.009558823529411765}, 'electrons': {'conv_thr': 1e-05, 'electron_maxstep': 200, 'diagonalization': 'david', 'mixing_beta': 0.7}}, 'kpts': (np.int64(3), np.int64(3), np.int64(3)), 'pseudopotentials': {'Cl': 'cl_pbe_v1.4.uspp.F.UPF', 'No': 'No.paw.z_24.ld1.uni-marburg.v0.upf', 'Rb': 'Rb_ONCV_PBE-1.0.oncvpsp.upf', 'Po': 'Po.pbe-dn-rrkjus_psl.1.0.0.UPF', 'Cr': 'cr_pbe_v1.5.uspp.F.UPF', 'C': 'C.pbe-n-kjpaw_psl.1.0.0.UPF', 'Tl': 'Tl_pbe_v1.2.uspp.F.UPF', 'N': 'N.pbe-n-radius_5.UPF', 'P': 'P.pbe-n-rrkjus_psl.1.0.0.UPF', 'Ru': 'Ru_ONCV_PBE-1.0.oncvpsp.upf', 'Kr': 'Kr_ONCV_PBE-1.0.oncvpsp.upf', 'F': 'f_pbe_v1.4.uspp.F.UPF', 'Cs': 'Cs_pbe_v1.uspp.F.UPF', 'Mo': 'Mo_ONCV_PBE-1.0.oncvpsp.upf', 'Rh': 'Rh_ONCV_PBE-1.0.oncvpsp.upf', 'Ta': 'Ta_pbe_v1.uspp.F.UPF', 'Se': 'Se_pbe_v1.uspp.F.UPF', 'Al': 'Al.pbe-n-kjpaw_psl.1.0.0.UPF', 'Tm': 'Tm.paw.z_23.atompaw.wentzcovitch.v1.2.upf', 'Te': 'Te_pbe_v1.uspp.F.UPF', 'Au': 'Au_ONCV_PBE-1.0.oncvpsp.upf', 'Sn': 'Sn_pbe_v1.uspp.F.UPF', 'Mn': 'mn_pbe_v1.5.uspp.F.UPF', 'Ir': 'Ir_pbe_v1.2.uspp.F.UPF', 'Eu': 'Eu.paw.z_17.atompaw.wentzcovitch.v1.2.upf', 'Hf-sp': 'Hf-sp.oncvpsp.upf', 'Mg': 'Mg.pbe-n-kjpaw_psl.0.3.0.UPF', 'Na': 'na_pbe_v1.5.uspp.F.UPF', 'Ag': 'Ag_ONCV_PBE-1.0.oncvpsp.upf', 'V': 'v_pbe_v1.4.uspp.F.UPF', 'Fm': 'Fm.paw.z_22.ld1.uni-marburg.v0.upf', 'Sb': 'sb_pbe_v1.4.uspp.F.UPF', 'Sm': 'Sm.paw.z_16.atompaw.wentzcovitch.v1.2.upf', 'Co': 'Co_pbe_v1.2.uspp.F.UPF', 'Zn': 'Zn_pbe_v1.uspp.F.UPF', 'Tc': 'Tc_ONCV_PBE-1.0.oncvpsp.upf', 'Xe': 'Xe_ONCV_PBE-1.1.oncvpsp.upf', 'Si': 'Si.pbe-n-rrkjus_psl.1.0.0.UPF', 'Lu': 'Lu.paw.z_25.atompaw.wentzcovitch.v1.2.upf', 'Ho': 'Ho.paw.z_21.atompaw.wentzcovitch.v1.2.upf', 'S': 's_pbe_v1.4.uspp.F.UPF', 'Ga': 'Ga.pbe-dn-kjpaw_psl.1.0.0.UPF', 'Cu': 'Cu.paw.z_11.ld1.psl.v1.0.0-low.upf', 'Ca': 'Ca_pbe_v1.uspp.F.UPF', 'At': 'At.us.z_17.ld1.psl.v1.0.0-high.upf', 'Pm': 'Pm.paw.z_15.atompaw.wentzcovitch.v1.2.upf', 'Sc': 'Sc_ONCV_PBE-1.0.oncvpsp.upf', 'Pr': 'Pr.paw.z_13.atompaw.wentzcovitch.v1.2.upf', 'Th': 'Th.paw.z_12.ld1.uni-marburg.v0.upf', 'Pd': 'Pd_ONCV_PBE-1.0.oncvpsp.upf', 'U': 'U.paw.z_14.ld1.uni-marburg.v0.upf', 'Md': 'Md.paw.z_23.ld1.uni-marburg.v0.upf', 'Os': 'Os_pbe_v1.2.uspp.F.UPF', 'Rn': 'Rn.pbe-dn-kjpaw_psl.1.0.0.UPF', 'O': 'O.pbe-n-kjpaw_psl.0.1.UPF', 'Cm': 'Cm.paw.z_18.ld1.uni-marburg.v0.upf', 'Ce': 'Ce.paw.z_12.atompaw.wentzcovitch.v1.2.upf', 'Tb': 'Tb.paw.z_19.atompaw.wentzcovitch.v1.2.upf', 'Ac': 'Ac.us.z_11.ld1.psl.v1.0.0-high.upf', 'Er': 'Er.paw.z_22.atompaw.wentzcovitch.v1.2.upf', 'Gd': 'Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf', 'H': 'H.pbe-rrkjus_psl.1.0.0.UPF', 'Nb': 'Nb.pbe-spn-kjpaw_psl.0.3.0.UPF', 'As': 'As.pbe-n-rrkjus_psl.0.2.UPF', 'Hg': 'Hg_ONCV_PBE-1.0.oncvpsp.upf', 'Am': 'Am.paw.z_17.ld1.uni-marburg.v0.upf', 'Li': 'li_pbe_v1.4.uspp.F.UPF', 'Nd': 'Nd.paw.z_14.atompaw.wentzcovitch.v1.2.upf', 'Be': 'be_pbe_v1.4.uspp.F.UPF', 'La': 'La.paw.z_11.atompaw.wentzcovitch.v1.2.upf', 'Dy': 'Dy.paw.z_20.atompaw.wentzcovitch.v1.2.upf', 'Bi': 'Bi_pbe_v1.uspp.F.UPF', 'Ra': 'Ra.paw.z_20.ld1.psl.v1.0.0-high.upf', 'Fr': 'Fr.paw.z_19.ld1.psl.v1.0.0-high.upf', 'Pu': 'Pu.paw.z_16.ld1.uni-marburg.v0.upf', 'Ni': 'ni_pbe_v1.4.uspp.F.UPF', 'Bk': 'Bk.paw.z_19.ld1.uni-marburg.v0.upf', 'He': 'He_ONCV_PBE-1.0.oncvpsp.upf', 'Pa': 'Pa.paw.z_13.ld1.uni-marburg.v0.upf', 'Es': 'Es.paw.z_21.ld1.uni-marburg.v0.upf', 'Pb': 'Pb.pbe-dn-kjpaw_psl.0.2.2.UPF', 'Ba': 'Ba.pbe-spn-kjpaw_psl.1.0.0.UPF', 'K': 'K.pbe-spn-kjpaw_psl.1.0.0.UPF', 'Ne': 'Ne_ONCV_PBE-1.0.oncvpsp.upf', 'Sr': 'Sr_pbe_v1.uspp.F.UPF', 'Fe': 'Fe.pbe-spn-kjpaw_psl.0.2.1.UPF', 'Ti': 'ti_pbe_v1.4.uspp.F.UPF', 'I': 'I.pbe-n-kjpaw_psl.0.2.UPF', 'Re': 'Re_pbe_v1.2.uspp.F.UPF', 'Zr': 'Zr_pbe_v1.uspp.F.UPF', 'W': 'W_pbe_v1.2.uspp.F.UPF', 'Yb': 'Yb.paw.z_24.atompaw.wentzcovitch.v1.2.upf', 'Cd': 'Cd.pbe-dn-rrkjus_psl.0.3.1.UPF', 'Lr': 'Lr.paw.z_25.ld1.uni-marburg.v0.upf', 'Ge': 'ge_pbe_v1.4.uspp.F.UPF', 'Np': 'Np.paw.z_15.ld1.uni-marburg.v0.upf', 'Y': 'Y_pbe_v1.uspp.F.UPF', 'B': 'b_pbe_v1.4.uspp.F.UPF', 'Ar': 'Ar_ONCV_PBE-1.1.oncvpsp.upf', 'Br': 'br_pbe_v1.4.uspp.F.UPF', 'Pt': 'pt_pbe_v1.4.uspp.F.UPF', 'In': 'In.pbe-dn-rrkjus_psl.0.2.2.UPF', 'Cf': 'Cf.paw.z_20.ld1.uni-marburg.v0.upf'}}, 'atoms': Atoms(symbols='Fe16O24', pbc=True, cell=[5.215337, 8.952474, 9.595519], spacegroup_kinds=..., calculator=Espresso(...)), 'results': {}, 'use_cache': True}

The setting used are:

Settings{'version': '26.10.24', 'atoms': '/var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-farhi-20261028-150027/Fe2O3_orthorombic_01.cif', 'calculator': 'ESPRESSO', 'compute': 'ELECTRONS_FLUORESCENCE_XAS', 'convergence': 1e-05, 'diffraction_B': 0, 'diffraction_bins': 10000, 'diffraction_qmax': 25, 'directory': '/var/lib/material-modelling/data/Fe2O3_orthorombic_01.cif-QuantumEspresso-farhi-20261028-150027', 'displacement': 0.01, 'ecut': 408.0, 'eigensolver': 'dav', 'epoints': 101, 'kgamma': None, 'kpoints3d': 11, 'kpoints': array([3, 3, 3]), 'label': 'Fe16O24', 'log': None, 'maxiter': None, 'mpi': 83, 'mpirun': '/usr/bin/mpirun -np 83', 'nbands': None, 'occupations': 0.13, 'parallel_displacements': 'auto', 'potentials': '/usr/share/espresso/pseudo', 'qgamma': None, 'qpoints3d': [-1, 1, 21], 'start_date': 'Wed Oct 28 15:00:32 2026', 'supercell': array([1, 1, 1]), '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': 'farhi', 'user_ip': ' [195.221.10.47]', 'chemical_symbols': ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'], 'chemical_formula': 'Fe16O24', 'cell_parameters': array([ 5.215337, 8.952474, 9.595519, 90. , 90. , 90. ]), 'kpts_density': np.int64(1080), 'Atoms': Atoms(symbols='Fe16O24', pbc=True, cell=[5.215337, 8.952474, 9.595519], spacegroup_kinds=..., calculator=Espresso(...))}

Lattice cell on Wed Oct 28 15:00:33 2026

Generated:

Ground state on Wed Oct 28 21:46:33 2026

Generated:

Properties:

Electronic density of states on Wed Oct 28 23:23:47 2026

ERROR: Command '['/usr/bin/mpirun', '-np', '83', '/usr/bin/pw.x', '-npool', '1', '-ndiag', '81', '-in', 'espresso.pwi']' returned non-zero exit status 2.

Electronic band structure along k-path on Thu Oct 29 14:47:24 2026

ERROR: Command '['/usr/bin/mpirun', '-np', '83', '/usr/bin/pw.x', '-npool', '1', '-ndiag', '81', '-in', 'espresso.pwi']' returned non-zero exit status 2.

X-ray fluorescence estimate on Thu Oct 29 14:47:26 2026

Generated:

X-ray absorption spectrum estimate on Thu Oct 29 14:47:26 2026

Generated:

End of calculation on Thu Oct 29 14:47:27 2026

Generated:

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


Duration: 85614.45192170143

End of Report

We recommend to use silx to view HDF5 and NPY files, and paraview for NRRD files.

SOLEIL(c) Synchrotron SOLEIL GRADES/EXP Project code at Gitlab