GENERAL INFO
| Title: | Localised-vacancy-4_001-surface_PBE0-10_pbesol-geo_single-point |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/20761 |
| Program: | QuantumEspresso 6.2 |
| Author: | Hegner, Franziska Simone |
| Formula: | Bi24O95V24 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | PBE0 |
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 |
| cutoff for Fock operator | 320.0000 Ry | |
| convergence threshold | 5.2918E-8 | Å |
| mixing beta | 0.4000 | |
| number of iterations used | 8 local-TF mixing | |
| Exchange-correlation | PBE0 ( 6 4 8 4 0 0) | |
| EXX-fraction | 0.10 |
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
Kpoint list
Scheme - gamma
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | |
