I relaxed several hexagonal mono-layer structures.
*K-ponis converged.
*I considered about around 20 angstrom vacuum in between.
*GGA,non-spin polarized
*Total forces .lt. 0.0001!
BUT:
The problem is, in the final geometry the lattice vectors for the hexagonal cell are not equal.
What does that mean??
Free-standing mono-layers, Problem in relaxation!
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hosfa
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Free-standing mono-layers, Problem in relaxation!
Last edited by hosfa on Sat May 17, 2014 10:33 am, edited 1 time in total.
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support_vasp
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Re: Free-standing mono-layers, Problem in relaxation!
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