Title: | /bulk_opt ni3p |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/12833 |
Program: | vasp 5.4.4 |
Author: | Li, Qiang |
Formula: | Ni24P8 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 1 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 280.0000 |
ENCUT: | 600.00 |
EDIFF: | 0.1E-06 |
EDIFFG: | -.2E-01 |
POTIM: | 0.1000 |