Title: | /Bulk_Calculations/K_Point_Optimisation 9x9x9 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196861 |
Program: | vasp 5.4.1 |
Author: | Brennan, Kevin |
Formula: | Ni4 |
Calculation type: | Geometry optimization |
Functional: | N/A |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.20 |
ISMEAR: | 1 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 40.0000 |
ENCUT: | 700.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | -.2E-01 |
POTIM: | 0.1000 |
Scheme - Gamma
9 | 9 | 9 |
0 | 0 | 0 |