GENERAL INFO
| Title: | CFCl3_GIPAW |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250880 |
| Program: | QuantumEspresso 7.0 |
| Author: | Castro, Abril C. |
| Formula: | CCl3F |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | PBE |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 1 | |
| lattice parameter (alat) | 7.9376999999999995 | Å |
| unit-cell volume | 1785.9824999999998 | ų |
| number of atoms/cell | 5 | |
| number of atomic types | 3 | |
| number of electrons | 32.00 | |
| number of Kohn-Sham states | 16 | |
| kinetic-energy cutoff | 1088.45584528 | eV |
| charge density cutoff | 4353.82338112 | eV |
| scf convergence threshold | 1.0E-10 | |
| mixing beta | 0.4000 | |
| number of iterations used | 8 plain mixing | |
| Exchange-correlation | PBE |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 7.9377 |
| b = 7.9377 |
| c = 7.9377 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 7.937700 | 0.000000 | 0.000000 |
| 0.000000 | 7.937700 | 0.000000 |
| 0.000000 | 0.000000 | 7.937700 |
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
Point group C_1 (1)
Kpoint list
Scheme - automatic
| 1 | 1 | 1 |
| 0 | 0 | 0 |
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 2.0000000 |
| Crystal coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 2.0000000 |
