[Pw_forum] Re. from total energy to cohesive energy

Yong Jiang yjiang at asu.edu
Tue Jul 5 19:22:40 CEST 2005


Dear All,

My question is about the cohesive energy.

In example01 ni.scf.cg.out, total energy is calculated as -85.72249139 ryd (or 
~1165.8eV) for one atom in fcc structure (nat=1 and ibrav=2). How to use this 
info to get cohesive energy of Ni, which is about 5eV?

Thanks very much in advance for your help.

Best regards,
Yong



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