GENERAL INFO
| Title: | commensurate_Au |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33702 |
| Program: | vasp 5.4.4 |
| Author: | Chuong Nguyën, Huu |
| Formula: | Au48 |
| Calculation type: | Single point |
| Functional: | PBEsol+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 528.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-03 |
| POTIM: | 0.5000 |
| LDAUL: | -1 |
| LDAUU: | 0.0 |
| LDAUJ: | 0.0 |
MOLECULAR INFO
Kpoint list
Scheme - Monkhorst-Pack
| 3 | 3 | 1 |
| 0 | 0 | 0 |
