GENERAL INFO
| Title: | /OER/3upfeside m |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21803 |
| Program: | vasp 5.4.4 |
| Author: | Zhou, Yecheng |
| Formula: | H41FeNi36O76 |
| Calculation type: | Single point |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.01 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| Multiplicity : | 31.0000 |
| NELECT: | 865.0000 |
| ENCUT: | 750.00 |
| EDIFF: | 0.1E-04 |
| POTIM: | 0.5000 |
| LDAUL: | 2 -1 -1 2 |
| LDAUU: | 6.0 0 0 4.0 |
| LDAUJ: | 0.5 0 0 0.7 |
