GENERAL INFO
| Title: | Cd-2513 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/4402 |
| Program: | vasp 5.3.3 |
| Author: | García Muelas, Rodrigo |
| Formula: | |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 595.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| EDIFFG: | -.3E-01 |
| POTIM: | 0.1500 |
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Final geometry
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 3 | 3 | 1 |
| 0 | 0 | 0 |
