GENERAL INFO
| Title: | NiFeNiO4_001_Fe_OOH1 |
| Browse item: | https://www.iochem-bd.org:443/handle/10/229747 |
| Program: | QuantumEspresso 6.2 |
| Author: | Chuong Nguyën, Huu: Institute of Chemical Research of Catalonia |
| Formula: | HFe10Ni20O42 |
| Calculation type: | Geometry optimization |
| Method: | DFT |
| Functional: | PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 14 | |
| lattice parameter (alat) | 8.430948678 | Å |
| unit-cell volume | 6478.37396384 | ų |
| number of atoms/cell | 73 | |
| number of atomic types | 5 | |
| number of electrons | 773.00 | |
| number of Kohn-Sham states | 464 | |
| kinetic-energy cutoff | 544.22792264 | eV |
| charge density cutoff | 4353.82338112 | eV |
| convergence threshold | 5.2918E-9 | Å |
| mixing beta | 0.1400 | |
| number of iterations used | 8 plain mixing | |
| Exchange-correlation | PBE ( 1 4 3 4 0 0) | |
| nstep | 400 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 8.430949 |
| b = 8.430949 |
| c = 25.522345 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 8.430949 | 0.000000 | 0.000000 |
| 0.000000 | 8.430949 | 0.000000 |
| 0.000000 | 0.000000 | 25.522345 |
Coordinate type : Both Cartesian Fractional
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | x | y | z | |||
| x | y | z | Basis |
|---|
| x | y | z | Basis |
|---|
MOLECULAR INFO
LDA+U calculation (eV)
| atomic species | L | U | Alpha | J0 | Beta |
|---|---|---|---|---|---|
| Ni | 2 | 6.2000 | 0.0000 | 0.0000 | 0.0000 |
| Fe | 2 | 4.2000 | 0.0000 | 0.0000 | 0.0000 |
Point group C_1 (1)
Kpoint list
Scheme - automatic
| 3 | 3 | 1 |
| 0 | 0 | 0 |
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.1111111 |
| 0.0000000 | 0.0033298 | 0.0000000 | 0.2222222 |
| 0.0033298 | 0.0033298 | 0.0000000 | 0.2222222 |
| 0.0033298 | 0.0000000 | 0.0000000 | 0.2222222 |
| -0.0033298 | 0.0033298 | 0.0000000 | 0.2222222 |
| Crystal coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.1111111 |
| 0.0000000 | 0.3333333 | 0.0000000 | 0.2222222 |
| 0.3333333 | 0.3333333 | 0.0000000 | 0.2222222 |
| 0.3333333 | 0.0000000 | 0.0000000 | 0.2222222 |
| -0.3333333 | 0.3333333 | 0.0000000 | 0.2222222 |
JOB PWSCF |
Forces
| Total force | 1.547959 | eV/Å |
| Total SCF correction | 0.002134 | eV/Å |
| Total Dispersion Force | 0.787246 | eV/Å |
Energies
| Fermi energy | 1.0132 | eV |
| Total energy | -146167.445049 | eV |
| Harris-Foulkes estimate | -146167.445053 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -1186841.069883 | eV |
| Hartree contribution | 595038.205830 | eV |
| XC contribution | -17306.007757 | eV |
| Ewald contribution | 462911.441279 | eV |
| Dispersion Correction | -13.721415 | eV |
| Hubbard energy | 44.605242 | eV |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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