[Wien] The problem for atomic forces in the supercells of lanthanides compounds

[lyuka17 at mail.ru]

3 Sept 2021 19:40, Artem Tarasov <artem.tarasov at spbu.ru>:
> If we relax the slab of a cell with a period of 1x1 and a symmetry group of P4mm, and then make a cell with a doubled lateral period of 2x2 from the relaxed structure,
...
> My calculation is a slab of CeB6 with symmetry P4mm

What do you mean by "slab"? There is vacuum between layers, in z direction?

Best wishes,
Lyudmila Dobysheva
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