Title: | /RWGS_on_NiCu/Adsorption_energies/Ni3Cu-100 H2-top-Cu |
Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1384 |
Program: | vasp 5.3.5 |
Author: | Strugovshchikov, Evgenii |
Formula: | H2Cu8Ni24 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Open shell (ISPIN 2) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 330.0000 |
ENCUT: | 430.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | 0.1E-04 |
POTIM: | 0.4000 |