Title: | /Isobutene/Pt/111/1H C4H10NT |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10199 |
Program: | vasp 5.4.4 |
Author: | Navarro-Ruiz, Javier: Cornu, Damien |
Formula: | C4H10Pt45 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.20 |
ISMEAR: | 1 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 476.0000 |
ENCUT: | 400.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | -.2E-01 |
POTIM: | 0.1500 |
Scheme - Gamma
5 | 5 | 1 |
0. | 0. | 0. |