Title: | /UiO66-Ce_(I_and_J) I-2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215421 |
Program: | vasp 5.4.4 |
Author: | Rellán-Piñeiro, Marcos |
Formula: | C97H72CeO66Zr11 |
Calculation type: | Frequencies |
Functional: | PBE+U |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 1000.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
POTIM: | 0.0150 |
LDAUL: | 3 -1 -1 -1 -1 -1 |
LDAUU: | 5.5 0.0 0.0 0.0 0.0 0.0 |
LDAUJ: | 1.0 0.0 0.0 0.0 0.0 0.0 |
LVDW: | T |
VDW VERSION: | D 12 |