Title: | 4R-red-2-CO-site-1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/24130 |
Program: | vasp 5.4.4 |
Author: | Dattila, Federico |
Formula: | C2Cu288O130 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 3956.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.3E-01 |
POTIM: | 0.1500 |
Scheme - Gamma
1 | 1 | 1 |
0 | 0 | 0 |