GENERAL INFO
| Title: | /Defective-Fe-MOF-74 C-B-O-b-freq |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27570 |
| Program: | vasp 5.3.5 |
| Author: | Morales-Vidal, Jordi |
| Formula: | C136H42Fe36O109 |
| Calculation type: | Frequencies |
| Functional: | PBE+U |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| Multiplicity : | 0.0000 |
| NELECT: | 1528.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-05 |
| POTIM: | 0.0150 |
| LDAUL: | -1 -1 -1 2 |
| LDAUU: | 0.0 0.0 0.0 7.5 |
| LDAUJ: | 0.0 0.0 0.0 1.0 |
