Free-standing mono-layers, Problem in relaxation!
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Free-standing mono-layers, Problem in relaxation!
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??
*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??
Last edited by hosfa on Sat May 17, 2014 10:33 am, edited 1 time in total.
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Re: Free-standing mono-layers, Problem in relaxation!
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