[Pw_forum] Water confinement

[Ubaid Mohd]

Dear all,
I am doing the calculations of water confinement between graphene sheets. I
have done all the relaxation calculations. After relaxation I found the
total energy of the graphene sheet, I also need  to find the total energy
of the water molecule to get the total binding energy of the system.
My question is, to find the total energy of the water molecule what should
be the crystal structure of water and how I create the unit cell of water.
Thanks in advance.

*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*
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