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How to calculate the energy of Co
Posted: Wed May 01, 2013 3:24 pm
by lu_wei07
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
How to calculate the energy of Co
Posted: Fri May 03, 2013 2:49 am
by 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.
How to calculate the energy of Co
Posted: Sun May 05, 2013 2:32 pm
by lu_wei07
[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.