Title: | Au31_CeO2_state2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216188 |
Program: | vasp 5.4.4 |
Author: | Bruix, Albert |
Formula: | Au31Ce48O96 |
Calculation type: | Geometry optimization |
Functional: | N/A+U |
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: | 1493.0000 |
ENCUT: | 415.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.5E-01 |
POTIM: | 0.1000 |
LDAUL: | 3 -1 -1 |
LDAUU: | 4.0 0.0 0.0 |
LDAUJ: |