Title: | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h6 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/12865 |
Program: | vasp 5.4.4 |
Author: | Li, Qiang |
Formula: | C5H12Ni80OP64 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 1 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 1158.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.3E-01 |
POTIM: | 0.1000 |