GENERAL INFO
| Title: | CO2_COOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/371059 |
| Program: | vasp 5.3.5 |
| Author: | Cai, Wenwei |
| Formula: | CH60Ni64O32 |
| Calculation type: | Ab-Initio Molecular Dynamics |
| Functional: | N/A |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 300.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 896.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-03 |
| EDIFFG: | 0.1E-02 |
| POTIM: | 1.0000 |
