Title: | pt3o2_supported_HSE06 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/248558 |
Program: | vasp 5.4.1 |
Author: | Bruix, Albert |
Formula: | Ce32O66Pt3 |
Calculation type: | Geometry optimization |
Functional: | HSE06 AEXX=25% |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 810.0000 |
ENCUT: | 500.00 |
EDIFF: | 0.1E-03 |
EDIFFG: | -.5E-01 |
POTIM: | 0.3000 |