[QE-users] Fixing of positions of axis in 2-d materials

[Marcelo Falcão de Oliveira]

Dear Singh,

   I would not fix Z since you could have a kind of zig-zag bonding in your
sheet (I don't actually know how your structure is...), instead I would fix
just one atom in the space of the supercell, by putting 0 0 0 in front of
its coordinates (see if_pos(1), if_pos(2), if_pos(3) in the manual of pw.x).

Best regards,

Em seg., 19 de set. de 2022 às 10:08, naval singh via users <
users at lists.quantum-espresso.org> escreveu:

> Hello all,
> i am working on 2 D sheet and i was confused about one thing that whether
> one should fix the z -coordinate doing relaxation(not vc-relaxation ) for
> calculation , and in which conditions do we fix the positions except for
> slab model
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-- 
Marcelo Falcão de Oliveira
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