Title: | Ag_COOH_adsorbate |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217056 |
Program: | QuantumEspresso 6.3 |
Author: | Shin, Seung-Jae |
Formula: | CHAg48O2 |
Calculation type: | Single point |
Method: | DFT |
Functional: | SLA PW PBX PBC |
Parameter | Value | Units |
---|---|---|
bravais-lattice index | 0 | |
lattice parameter (alat) | 10.151154104 | Å |
unit-cell volume | 21245.46942626 | ų |
number of atoms/cell | 52 | |
number of atomic types | 4 | |
number of electrons | 546.33 | |
number of Kohn-Sham states | 328 | |
kinetic-energy cutoff | 952.39886462 | eV |
charge density cutoff | 9523.9886462 | 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) |
a = 10.151154 |
b = 11.721558 |
c = 50.000271 |
α = 90.0 |
β = 90.0 |
γ = 90.0 |
10.151154 | 0.000000 | 0.000000 |
0.000000 | 11.721558 | 0.000000 |
0.000000 | 0.000000 | 50.000271 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | x | y | z |
x | y | z | Basis |
---|
x | y | z | Basis |
---|
Scheme - automatic
3 | 3 | 1 |
0 | 0 | 0 |
Cartesian coordinates | |||
---|---|---|---|
x | y | z | Weight |
0.0000000 | 0.0000000 | 0.0000000 | 0.2222222 |
0.0000000 | 0.0023951 | 0.0000000 | 0.4444444 |
0.0027656 | 0.0000000 | 0.0000000 | 0.4444444 |
0.0027656 | 0.0023951 | 0.0000000 | 0.4444444 |
0.0027656 | -0.0023951 | 0.0000000 | 0.4444444 |