GENERAL INFO
| Title: | /Pt5-Al2O3 Pt5-Al2O3-CHCHCH3-TS2 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2683 |
| Program: | vasp 5.3.5 |
| Author: | Pan, Jie |
| Formula: | C3H6Al64O96Pt5 |
| Calculation type: | Improved Dimer Method |
| Functional: | PBE |
| Shell type: | Open shell (ISPIN 2) |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 836.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.5E-01 |
| POTIM: | 0.0500 |
