Title: | Na-PB_HSE03_optimisation |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/2104 |
Program: | vasp 5.3.3 |
Author: | Hegner, Franziska Simone |
Formula: | C24Fe8N24Na4 |
Calculation type: | Geometry optimization |
Functional: | PBE0 |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.02 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
Multiplicity : | 20.0000 |
NELECT: | 380.0000 |
ENCUT: | 500.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.1E-01 |
POTIM: | 0.1000 |
Scheme - Monkhorst Pack
1 | 1 | 1 |
0 | 0 | 0 |