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Hi all,

I'm a new user of VASP.
These days, I try to calculate zero point energy of H2 molecule.
I made an INCAR file as followings,

SYSTEM = H2
ISMEAR = 0
SIGMA = 0.01
ISIF = 1
ISPIN = 2
PREC = Accurate
NSW = 5
IBRION = 5
ENCUT = 875
VOSKOWN =1
NFREE = 2
POTIM = 0.02
IALGO =48
GGA = PE
EDIFF = 1E-5

Is there any problem in this? And where I can find the zero-point energy?

Thanks,

Seemly, your INCAR settings are right, and you can find the ZPE in the OUTCAR file, which looks like this:
1 f = 130.237331 THz 818.305288 2PiTHz 4344.249631 cm-1 538.618501 meV

please note that H is treated as a classical particle by VASP, though it is so light that it should be treated as a quantum particle.
[ Edited Wed May 02 2007, 02:08PM ]
[ Edited Wed May 02 2007, 02:09PM ]