Free-standing mono-layers, Problem in relaxation!

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hosfa
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Free-standing mono-layers, Problem in relaxation!

#1 Post by hosfa » Sat May 17, 2014 10:33 am

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??
Last edited by hosfa on Sat May 17, 2014 10:33 am, edited 1 time in total.

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

#2 Post by support_vasp » Thu Sep 12, 2024 8:36 am

Hi,

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