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 ce
Willem,
Add the command
use_all_frac=.true.
to &system. IIRC, this adjusts the FFT grid to be commensurate.
Alternatively, you can set the values of the FFT grid (nr1, nr2, nr3) by
hand. Depending on the fractional translation, making these integers
multiples of 2, 3, 4, or 6 should solve you
On Thu, Jan 10, 2019 at 9:09 PM Michael Mehl wrote:
Add the command
>
> use_all_frac=.true.
>
> to &system. IIRC, this adjusts the FFT grid to be commensurate.
>
not exactly so (IIRC): until the last stable version, use_all_frac=.true.
allows the use of nonsymmorphic operations even if the real
On Thu, Jan 10, 2019 at 4:30 PM Offermans Willem
wrote:
2 Sym. Ops., with inversion, found ( 1 have fractional translation)
> [...] What does it mean?
>
it means that the symmetry operation consists in a rotation (or a rotation
+ spatial inversion) plus a translation (not a lattice one)
At
Dear Paolo and Quantum Espresso friends,
I’m sorry, but your explanation did not enlighten me.
Your response: "it means that the symmetry operation consists in a rotation (or
a rotation + spatial inversion) plus a translation (not a lattice one)” don’t
ring a bell.
What kind of translational s
Dear Willem,
in case of a screw axis or a glide plane you couple a rotation or a
mirrow with a fractional translation (e.g. 1/2 or 1/3 of a lattice vector).
Best,
Malte
Am 11.01.2019 um 09:03 schrieb Offermans Willem:
Dear Paolo and Quantum Espresso friends,
I’m sorry, but your explanation
Sorry for my ignorance, but I still don’t see the point.
Maybe a reference to some literature might help.
Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,
Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)
Quick google search: http://quantum.phys.cmu.edu/groupth/gt21.pdf
On Fri, Jan 11, 2019 at 10:23 AM Offermans Willem
wrote:
> Sorry for my ignorance, but I still don’t see the point.
>
> Maybe a reference to some literature might help.
>
>
> Met vriendelijke groeten,
> Mit freundlichen Grüßen,
>
