Title: | /Ni3P2/freq BNH6 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/2067 |
Program: | vasp 5.3.5 |
Author: | Li, Qiang |
Formula: | H6BNNi60P32 |
Calculation type: | Frequencies |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 774.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-06 |
POTIM: | 0.0200 |