Title: | pt3o5_supported_PW91 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/248595 |
Program: | vasp 5.4.1 |
Author: | Bruix, Albert |
Formula: | Ce32O69Pt3 |
Calculation type: | Geometry optimization |
Functional: | PW91+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: | 828.0000 |
ENCUT: | 500.00 |
EDIFF: | 0.1E-03 |
EDIFFG: | -.1E+00 |
POTIM: | 0.3000 |
LDAUL: | -1 -1 3 |
LDAUU: | 0.000 0.000 4.000 |
LDAUJ: | 0.000 0.000 0.000 |