Dear all
I have a question about surface energy calculation of 111 surface.
First i have created 111 oriented infinite slabs and then got periodic surface slab by forming vacuum.
To have the optimum geometry, i let the surface to relax with NSW=100 and IBRION=1
Here is my question.
To calculate surface energy, should i let the infinite slab to relax or should i just need to do an energy calculation with NSW=0 and IBRION=-1 ?
Thank you
surface energycalculation
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ccccc
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Neutrino
Re: surface energycalculation
If you do not relax, it is the unrelaxed surface energy. If you relax it is the relaxed surface energy. In fact doing both give you an idea about the role of relaxation in stabilizing the surface.