Title: | U-Cu₂O-PBE+U-3-0-17-e⁻ |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/24706 |
Program: | vasp 5.4.4 |
Author: | Dattila, Federico |
Formula: | Cu4O2 |
Calculation type: | Geometry optimization |
Functional: | PBE+U |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 80.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.3E-01 |
POTIM: | 0.0200 |
LDAUL: | 2 -1 |
LDAUU: | 3.0 0.0 |
LDAUJ: | 1.0 0.0 |
Scheme - Gamma
7 | 7 | 7 |
0 | 0 | 0 |