Dear Quantum Espresso friends,
All my systems of interest have S2-symmetry, i.e. there is an inversion centre
present.
In one of my previous mails, I complained about loosing symmetry. I calculate
my systems
sequently with increased accuracy. I clearly started with a system with an
inversion centre.
There was a message in the output of the first calculation:
2 Sym. Ops., with inversion, found ( 1 have fractional translation)
I realise now that I did not read this message carefully. I missed the last
part about fractional translation.
What does it mean?
At some point in the sequence of calculations, the output contained the
following message about symmetry:
No symmetry found
I was surprised about the lost of symmetry. Is it related to the fractional
translation?
Today I put a lot of effort to impose the symmetry. I read one part of the
system from output and generated
the other part by inversion.
Now the output contained the following message:
No symmetry found
(note: 1 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
How can I bring the fractional translations of the sym.ops in commensurate mode
with FFT grid?
Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,
Willem Offermans
Researcher Electrocatalysis SCT
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