GENERAL INFO
| Title: | Localised-vacancy-1_001-surface_PBEsol+U_optimisation |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20784 |
| Program: | QuantumEspresso 6.2 |
| Author: | Hegner, Franziska Simone |
| Formula: | Bi24O95V24 |
| Calculation type: | Geometry optimization |
| Method: | DFT |
| Functional: | PBESOL |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 0 | |
| lattice parameter (alat) | 10.235029134 | Å |
| unit-cell volume | 11719.36262942 | ų |
| number of atoms/cell | 143 | |
| number of atomic types | 3 | |
| number of electrons | 1242.00 | |
| number of Kohn-Sham states | 745 | |
| kinetic-energy cutoff | 1088.45584528 | eV |
| charge density cutoff | 4353.82338112 | eV |
| convergence threshold | 5.2918E-8 | Å |
| mixing beta | 0.2000 | |
| number of iterations used | 8 local-TF mixing | |
| Exchange-correlation | PBESOL ( 1 4 10 8 0 0) | |
| nstep | 200 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 10.235029 |
| b = 10.236431 |
| c = 31.323488 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.01 |
Lattice vectors
| 10.235029 | 0.000000 | 0.000000 |
| -0.001535 | 10.236431 | 0.000000 |
| 0.000000 | 0.000000 | 31.323488 |
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 |
|---|---|---|---|---|---|
| V | 2 | 2.5000 | 0.0000 | 0.0000 | 0.0000 |
Kpoint list
Scheme - automatic
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | |
| 0.0000000 | 0.0027425 | 0.0000000 | |
| 0.0027429 | 0.0000004 | 0.0000000 | |
| 0.0027429 | 0.0027429 | 0.0000000 | |
| 0.0027429 | -0.0027421 | 0.0000000 | |
JOB PWSCF |
Forces
| Total force | 0.071425 | eV/Å |
| Total SCF correction | 0.0027 | eV/Å |
Energies
| Fermi energy | 3.8271 | eV |
| Total energy | -131876.631261 | eV |
| Harris-Foulkes estimate | -131876.631261 | eV |
| Estimated scf accuracy | 0.000000 | eV |
| One-electron contribution | -1464861.632609 | eV |
| Hartree contribution | 736809.015309 | eV |
| XC contribution | -19399.547376 | eV |
| Ewald contribution | 615501.531103 | eV |
Magnetic moment per site
Eigenvalues
Spin alpha
Spin beta
Report data
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