Title: | dir_Ag140_6oxy_4fold,_bader |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312258 |
Program: | vasp 5.4.1 |
Author: | Bruix, Albert |
Formula: | Ag140O6 |
Calculation type: | Single point |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.20 |
ISMEAR: | 1 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 1576.0000 |
ENCUT: | 415.00 |
EDIFF: | 0.1E-05 |
POTIM: | 0.5000 |