GENERAL INFO
| Title: | PdB_5x5_dos |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23800 |
| Program: | vasp 5.4.4 |
| Author: | Fako, Edvin |
| Formula: | BPd100 |
| Calculation type: | Single point |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.05 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 1003.0000 |
| ENCUT: | 800.00 |
| EDIFF: | 0.1E-05 |
| POTIM: | 0.2000 |
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 3 | 3 | 1 |
| 0 | 0 | 0 |
