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Free-standing mono-layers, Problem in relaxation!

Posted: Sat May 17, 2014 10:33 am
by hosfa
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??

Re: Free-standing mono-layers, Problem in relaxation!

Posted: Thu Sep 12, 2024 8:36 am
by support_vasp

Hi,

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