I calculated the iodine molecule with idfferent exchange correlation functions, and pseudopotentials, the dissociation energy of iodine molecule is always larger than 2.1eV. However, the experimental result is about 1.55 eV.
Please give some suggestions, thanks a lot!
following is the INCAR file:
ISTART=0
ICHARG=2
ENCUT=400
ISMEAR=0
SIGMA=0.2
EDIFF=0.0001
EDIFFG=-0.01
POTIM=0.02
ISPIN=2
the dissociation energy
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yidiandian1981
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the dissociation energy
Last edited by yidiandian1981 on Fri Sep 10, 2010 8:36 am, edited 1 time in total.
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support_vasp
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Re: the dissociation energy
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