Title: | /ni3p1_ni2p/ts_calculation ts_4_5_2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/12991 |
Program: | vasp 5.4.4 |
Author: | Li, Qiang |
Formula: | C2H6Ni72P36 |
Calculation type: | Improved Dimer Method |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 914.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.3E-01 |
POTIM: | 0.1000 |