GENERAL INFO
| Title: | /Adsorption/ru/7x4 G1 |
| Browse item: | https://www.iochem-bd.org:443/handle/10/4452 |
| Program: | vasp 5.3.3 |
| Author: | Li, Qiang: Institute of Chemical Research of Catalonia |
| Formula: | C10H12O3Ru84 |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 742.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.1E-01 |
| POTIM: | 0.1000 |
| LVDW: | T |
| VDW VERSION: | D 2 |
Parameters for Grimme's potential
| Atom | C6(Jnm^6/mol) | R0(A) |
|---|---|---|
| Ru | 4.168 | 1.639 |
| C | 1.750 | 1.452 |
| H | 0.140 | 1.001 |
| O | 0.700 | 1.342 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 18.98819995 |
| b = 10.850399971156524 |
| c = 21.436357945 |
| α = 90.0 |
| β = 90.0 |
| γ = 120.0 |
Lattice vectors
| 18.988199950 | 0.000000000 | 0.000000000 |
| -5.425199986 | 9.396722016 | 0.000000000 |
| 0.000000000 | 0.000000000 | 21.436357945 |
Nuclei charge
Coordinate type :
Both
Cartesian
Fractional
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | u | v | w | |||
| x | y | z | Basis |
|---|
