How to calculate the energy of Co

Message

lu_wei07 · #1 Post by **lu_wei07** » Wed May 01, 2013 3:24 pm

Whether I am necessary to set the occupancies for VASP manually for Co. How to set?
When I　use the set below, it is diffclut to get the convergence.
System = Co
ENCUR = 200
MAGMOM = 3
ISPIN =2
ISMEAR = 0
SIGMA = 0.1
PREC = Normal
LWAVE= F
LREAL= F

gelemsso · #2 Post by **gelemsso** » Fri May 03, 2013 2:49 am

Why you need to calculate the Co? Instead you better to find the dimer, Co2, and that will be easy because you can compare your result with the experimental result interms bond length. This might help you.

lu_wei07 · #3 Post by **lu_wei07** » Sun May 05, 2013 2:32 pm

[quote="gelemsso"]Why you need to calculate the Co? Instead you better to find the dimer, Co2, and that will be easy because you can compare your result with the experimental result interms bond length. This might help you.
[/quote]
I need to calculate the binding energy. So I must to calculate the Co.