| Title: | /AIMD 4R-ox-U-initial |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27015 |
| Program: | vasp 5.4.4 |
| Author: | Dattila, Federico |
| Formula: | Cu444O56 |
| Calculation type: | Ab-Initio Molecular Dynamics |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 730.0 K |
| Pressure: | N/A N/A |
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 5220.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | 0.1E-03 |
| POTIM: | 1.0000 |
| LDAUL: | 2 -1 |
| LDAUU: | 7.0 0.0 |
| LDAUJ: | 1.0 0.0 |
Scheme - Gamma
| 1 | 1 | 1 |
| 0 | 0 | 0 |