Can you send an example input?
My guess is that QE only checks the symmetries of the molecule which are
compatible with the lattice in which it is embedded. I.e. you will need
to put the NH3 molecule in an hexagonal lattice in order to get D3h
cheers
On 25/02/2020 12:46, Aleksandra Oranskaia wrote:
Dear developers of QE,
I am 99% sure that QE-6.4.1 does not recognize D3h, C3v point groups.
After playing with big clusters, I checked it on NH3 molecule: QE
assigned NH3 to C2v.
If I am not mistaken, it is possible to fix it easily?
Huge thanks in advance.
Best,
Al.
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