GENERAL INFO
| Title: | a1_OOH1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13785 |
| Program: | QuantumEspresso 6.1 |
| Author: | Chuong Nguyën, Huu |
| Formula: | H2Fe48O76 |
| Calculation type: | Geometry optimization |
| Method: | DFT |
| Functional: | PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 14 | |
| lattice parameter (alat) | 10.230425268 | Å |
| unit-cell volume | 9177.871536796 | ų |
| number of atoms/cell | 126 | |
| number of atomic types | 4 | |
| number of electrons | 1226.00 | |
| number of Kohn-Sham states | 736 | |
| kinetic-energy cutoff | 544.22792264 | eV |
| charge density cutoff | 4353.82338112 | eV |
| convergence threshold | 5.2918E-10 | Å |
| mixing beta | 0.5140 | |
| number of iterations used | 8 plain mixing | |
| Exchange-correlation | PBE ( 1 4 3 4 0 0) | |
| nstep | 200 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 10.230425 |
| b = 10.230422 |
| c = 28.354872 |
| α = 90.0 |
| β = 90.0 |
| γ = 120.0 |
Lattice vectors
| 10.230425 | 0.000000 | 0.000000 |
| -5.115213 | 8.859804 | 0.000000 |
| 0.000000 | 0.000000 | 28.354872 |
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 |
|---|---|---|---|---|---|
| Fe1 | 2 | 4.2000 | 0.0000 | 0.0000 | 0.0000 |
| Fe2 | 2 | 4.2000 | 0.0000 | 0.0000 | 0.0000 |
Point group C_1 (1)
Kpoint list
Scheme - gamma
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 1.0000000 |
| Crystal coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 1.0000000 |
JOB PWSCF |
Forces
| Total force | 0.000823 | eV/Å |
| Total SCF correction | 0.000206 | eV/Å |
| Total Dispersion Force | 1.597838 | eV/Å |
Energies
| Fermi energy | 2.4296 | eV |
| Total energy | -198660.250974 | eV |
| Harris-Foulkes estimate | -198660.250974 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -1914917.041567 | eV |
| Hartree contribution | 960418.857358 | eV |
| XC contribution | -24797.159342 | eV |
| Ewald contribution | 780567.769395 | eV |
| Dispersion Correction | -23.872054 | eV |
| Hubbard energy | 91.753730 | eV |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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