GENERAL INFO
| Title: | /Bulk Pd |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10188 |
| Program: | vasp 5.3.3 |
| Author: | Navarro-Ruiz, Javier: Cornu, Damien |
| Formula: | Pd |
| Calculation type: | Single point |
| Functional: | N/A |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 10.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.5000 |
| LVDW: | T |
| VDW VERSION: | D 2 |
Parameters for Grimme's potential
| Atom | C6(Jnm^6/mol) | R0(A) |
|---|---|---|
| Pd | 5.024 | 1.374 |
