Title: | /CO2_reduction/alloy NiCu |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216920 |
Program: | vasp 5.4.1 |
Author: | Ding, Yanyan |
Formula: | Cu195Ni3 |
Calculation type: | Geometry optimization |
Functional: | N/A |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 1 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 2175.0000 |
ENCUT: | 500.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.5E-01 |
POTIM: | 0.1000 |