GENERAL INFO
| Title: | c1nOOH1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13797 |
| Program: | QuantumEspresso 6.1 |
| Author: | Chuong Nguyën, Huu |
| Formula: | H2Fe44O76Zn4 |
| Calculation type: | Geometry optimization |
| Method: | DFT |
| Functional: | PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 4 | |
| lattice parameter (alat) | 10.230425268 | Å |
| unit-cell volume | 9367.961935938001 | ų |
| number of atoms/cell | 126 | |
| number of atomic types | 5 | |
| number of electrons | 1242.00 | |
| number of Kohn-Sham states | 745 | |
| 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 | 400 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 10.230425 |
| b = 10.230422 |
| c = 28.942323 |
| 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 | 28.942323 |
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 - automatic
| 3 | 3 | 1 |
| 0 | 0 | 0 |
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.1111111 |
| 0.0000000 | 0.0031687 | 0.0000000 | 0.2222222 |
| 0.0027441 | 0.0047530 | 0.0000000 | 0.2222222 |
| -0.0027441 | 0.0015843 | 0.0000000 | 0.2222222 |
| 0.0027441 | 0.0015843 | 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 | 0.3333333 | 0.0000000 | 0.2222222 |
| 0.3333333 | 0.0000000 | 0.0000000 | 0.2222222 |
JOB PWSCF |
Forces
| Total force | 0.004885 | eV/Å |
| Total SCF correction | 0.003857 | eV/Å |
| Total Dispersion Force | 1.590099 | eV/Å |
Energies
| Fermi energy | 2.1268 | eV |
| Total energy | -209991.361630 | eV |
| Harris-Foulkes estimate | -209991.361630 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -2068556.352040 | eV |
| Hartree contribution | 1037067.898445 | eV |
| XC contribution | -25627.298258 | eV |
| Ewald contribution | 847064.033156 | eV |
| Dispersion Correction | -23.859064 | eV |
| Hubbard energy | 85.046600 | eV |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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