GENERAL INFO
| Title: | Keggin-TS_diss |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5191 |
| Program: | vasp 5.3.5 |
| Author: | Rellán, Marcos |
| Formula: | C6H15Mo12O46P |
| Calculation type: | Improved Dimer Method |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 488.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | -.1E-01 |
| POTIM: | 0.1000 |
| LDAUL: | 2 -1 -1 -1 -1 |
| LDAUU: | 4.5 0.0 0.0 0.0 0.0 |
| LDAUJ: | 1.0 0.0 0.0 0.0 0.0 |
| LVDW: | T |
| VDW VERSION: | D 2 |
