GENERAL INFO
| Title: | NiFeNiO4_8_43_out3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/24867 |
| Program: | QuantumEspresso 6.2 |
| Author: | Chuong Nguyën, Huu |
| Formula: | Fe8Ni16O32 |
| Calculation type: | Geometry optimization |
| Method: | DFT |
| Functional: | PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 1 | |
| lattice parameter (alat) | 8.430948678 | Å |
| unit-cell volume | 2140.032125294 | ų |
| number of atoms/cell | 56 | |
| number of atomic types | 4 | |
| number of electrons | 608.00 | |
| number of Kohn-Sham states | 365 | |
| kinetic-energy cutoff | 544.22792264 | eV |
| charge density cutoff | 4353.82338112 | eV |
| convergence threshold | 5.2918E-10 | 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 = 8.430949 |
| 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 | 8.430949 |
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 |
| Fe2 | 2 | 4.2000 | 0.0000 | 0.0000 | 0.0000 |
Point group C_2v (mm2)
Kpoint list
Scheme - automatic
| 3 | 3 | 3 |
| 0 | 0 | 0 |
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.0370370 |
| 0.0000000 | 0.0000000 | 0.0033298 | 0.1481481 |
| 0.0000000 | 0.0033298 | 0.0033298 | 0.2962963 |
| 0.0033298 | 0.0033298 | 0.0033298 | 0.1481481 |
| 0.0000000 | 0.0033298 | 0.0000000 | 0.0740741 |
| 0.0033298 | 0.0000000 | -0.0033298 | 0.0740741 |
| -0.0033298 | 0.0000000 | -0.0033298 | 0.0740741 |
| 0.0033298 | 0.0033298 | -0.0033298 | 0.1481481 |
| Crystal coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.0370370 |
| 0.0000000 | 0.0000000 | 0.3333333 | 0.1481481 |
| 0.0000000 | 0.3333333 | 0.3333333 | 0.2962963 |
| 0.3333333 | 0.3333333 | 0.3333333 | 0.1481481 |
| 0.0000000 | 0.3333333 | 0.0000000 | 0.0740741 |
| 0.3333333 | 0.0000000 | -0.3333333 | 0.0740741 |
| -0.3333333 | 0.0000000 | -0.3333333 | 0.0740741 |
| 0.3333333 | 0.3333333 | -0.3333333 | 0.1481481 |
JOB PWSCF |
Forces
| Total force | 0.002597 | eV/Å |
| Total SCF correction | 0.001671 | eV/Å |
| Total Dispersion Force | 0.27138 | eV/Å |
Energies
| Fermi energy | 10.4826 | eV |
| Total energy | -116252.978606 | eV |
| Harris-Foulkes estimate | -116252.978606 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -77358.669207 | eV |
| Hartree contribution | 42528.232916 | eV |
| XC contribution | -13696.231344 | eV |
| Ewald contribution | -67733.209918 | eV |
| Dispersion Correction | -13.481448 | eV |
| Hubbard energy | 20.906368 | eV |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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