Title: | /NiCo2P2/opt ts_4b_h |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/2026 |
Program: | vasp 5.3.3 |
Author: | Li, Qiang |
Formula: | H8BCo40NNi20OP32 |
Calculation type: | Single point |
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: | 742.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-05 |
POTIM: | 0.1000 |