Title: | ss-AuIr-2611 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/18263 |
Program: | vasp 5.4.4 |
Author: | García Muelas, Rodrigo |
Formula: | C2H6Au36Ir12O |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 524.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-02 |
EDIFFG: | -.2E-01 |
POTIM: | 0.0170 |