GENERAL INFO
| Title: | H2_dissociation_on_Au55 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1791 |
| Program: | vasp 5.3.3 |
| Author: | Almora, Neyvis |
| Formula: | H2Au55 |
| Calculation type: | Nudged Elastic Band |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 2 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 607.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.1E-01 |
| POTIM: | 0.1000 |
| LVDW: | T |
| VDW VERSION: | D 2 |
Parameters for Grimme's potential
| Atom | C6(Jnm^6/mol) | R0(A) |
|---|---|---|
| Au | 7.308 | 1.450 |
| H | 0.140 | 1.001 |
