[Pw_forum] validation of energy values

[vamsi kv]

Dear PWScf users,

I want to study the interaction of H2O with Fe surfaces. I have choosen the
potential and cutoffs for Fe by validating with experimental vaues like
lattice parameter and cohesive energy. My question is when it comes to gas
or liquid molecules how can i validate the output values of the simulations.
I am getting the bond length and bond angle correctly within 1% error on
relaxing the structure in a supercell of 20 bohrs . But I was trying to
validate with heat of formation of H2O and i am not successful.
Can any one help me in resolving my problem


Thanks & Regards
K V Vamsi
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