how to calculate the equilibrium lattice constants (New to OPENMX) |
- Date: 2012/02/24 14:52
- Name: Raf
- Hello Everyone!
I have been using OPENMX3.6 for less than a week and so far I have learned a lot already by just following the manual. One of the tasks in my current research, is that I need to figure out the equilibrium lattice constant of boron nitride nanotube to conpare my calculations with the experimental results. I have read the manual about plotting Energy vs lattice constant using murn.f which I couldn't follow. Is there a another way which more suitable to my current level of understanding (Undergraduate) to figure out the equilibrium lattice constant of bnnt?
I'm looking forward to your responses.
Thank you!
Raf
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Re: how to calculate the equilibrium lattice constants (New to OPENMX)