GENERAL INFO
| Title: | OCCOH_adsorbate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217060 |
| Program: | QuantumEspresso 6.3 |
| Author: | Shin, Seung-Jae |
| Formula: | C2HCu54O2 |
| Calculation type: | Single point |
| Method: | DFT |
| Functional: | SLA PW PBX PBC |
SETTINGS
| Parameter | Value | Units |
|---|---|---|
| bravais-lattice index | 0 | |
| lattice parameter (alat) | 10.901531343999999 | Å |
| unit-cell volume | 21219.861823961997 | ų |
| number of atoms/cell | 59 | |
| number of atomic types | 4 | |
| number of electrons | 616.33 | |
| number of Kohn-Sham states | 370 | |
| kinetic-energy cutoff | 680.2849033 | eV |
| charge density cutoff | 6802.849033 | eV |
| convergence threshold | 5.291799999999999E-7 | Å |
| mixing beta | 0.7000 | |
| number of iterations used | 8 local-TF mixing | |
| Exchange-correlation | SLA PW PBX PBC ( 1 4 3 4 0 0) |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 10.901531 |
| b = 10.901531 |
| c = 50.000146 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 10.901531 | -0.000000 | -0.000000 |
| 0.000000 | 10.901531 | -0.000000 |
| 0.000000 | 0.000000 | 50.000146 |
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 - automatic
| 3 | 3 | 1 |
| 0 | 0 | 0 |
| Cartesian coordinates | |||
|---|---|---|---|
| x | y | z | Weight |
| 0.0000000 | 0.0000000 | 0.0000000 | 0.2222222 |
| 0.0000000 | 0.0025752 | 0.0000000 | 0.4444444 |
| 0.0025752 | 0.0000000 | 0.0000000 | 0.4444444 |
| 0.0025752 | 0.0025752 | 0.0000000 | 0.4444444 |
| 0.0025752 | -0.0025752 | 0.0000000 | 0.4444444 |
