Title: | BiVO4_PBEsol_optimisation |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/2146 |
Program: | vasp 5.3.5 |
Author: | Hegner, Franziska Simone |
Formula: | Bi4O16V4 |
Calculation type: | Geometry optimization |
Functional: | PBEsol |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.02 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 232.0000 |
ENCUT: | 700.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | -.1E-01 |
POTIM: | 0.2000 |
Scheme - Monkhorst Pack
0 | 0 | 0 |