On Mon, 8 Jul 2019 at 9:15 pm, Bharat Thapa wrote:
> Dear Paolo,
>
> Sorry for the late reply, however, I am wondering in this case, how do I
> calculate the vc-relaxed lattice parameter? If it were cubic I would have
> multiplied the output CELL_PARAMETER with the lattice and divided by 0.5.
> B
Dear Paolo,
Sorry for the late reply, however, I am wondering in this case, how do I
calculate the vc-relaxed lattice parameter? If it were cubic I would have
multiplied the output CELL_PARAMETER with the lattice and divided by 0.5.
But, as it is hexagonal (input) how do I figure out the relaxed l
Is the problem here the loss of the original symmetry of the lattice? if
hexagonal symmetry was present in the starting structure, it isn't lost at
the end (apart from pathological or unfortunate cases). If hexagonal
symmetry was not present in the starting structure, the final lattice may
no longe
Dear developer,
I have vc-relaxed Hf7O8N4 (hafnium oxynitride) assuming the crystal to be
rhombohedra with a=b, alpha=beta=90 deg, and gamma=120 deg. So, I used
ibrav=4 and gave A,B,C, cosAB, cosAC and cosBC values. Part of the input
looks as follows:
*&system*
*ibrav= 4
