GENERAL INFO
| Title: | /Transition_states/Cd/0001 0021+0000-0011+0011 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/72061 |
| Program: | vasp 5.3.3 |
| Author: | Morandi, Santiago |
| Formula: | Cd48O2 |
| Calculation type: | Improved Dimer Method |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 588.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.0100 |
