approach gives a more accurate
position operator - and also a more symmetric representation. See
http://www.tcm.phy.cam.ac.uk/~jry20/wannier/pos_op.html
Jonathan
—
Prof. Jonathan Yates
Professor of Materials Modelling, Dept of Materials, University of Oxford
Tutor for Materials Science, St
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| 8-0.2638270.2637120.00 0.000265|
Jonathan
—
Prof. Jonathan Yates
Professor of Materials Modelling, Dept of Materials, University of Oxford
Dean / Tutor for Materials Science, St Edmund Hall, Oxford.
> On 3 Aug 2023, at 23:01, Payden Br
Hi,
I’ve had a quick look at your files. I can’t say for sure what is wrong with
your calculation. But let me make an observation that might help.
Wannier band structures are an interpolation. i.e. when there is no
disentanglement (an isolated manifold of bands) at any kpoint that is part of
Dear Guotao,
Did you try what the error message from wannier90 suggested, and increase
search_shells? Depending on the dimensions of your until cell you might need to
make it fairly large. Note that in the most recent release the default value is
36, not 12 (as in version 2)
If that doesn’t fi
Dear Soumyadeep,
We’d need to see your win file in order to reproduce this.
Usually this is caused by an inaccurate cell file. So I think you should check
that your cell is correct before taking this further.
Converting it to abc notion gives me:
a = 7.047207 alpha = 73.598
Dear Stephen,
One way to trigger this error is if your calculation is trying to use more RAM
than is available on your machine.
An AHC calculation will need more RAM than a simple band-structure - which
could explain why one calculation ran and the other failed.
Interpolation needs matrices wh
Dear Houchen,
Your unit cell has a long a_2 cell vector, and you are sampling the BZ very
finely in this direction. This means that the k-points in this direction are
very very close together. So the early shells of k-point are mostly in that
direction. In fact we have to go out to the 578th k
ool-oxford-2020/
The registration deadline is end of the day on Monday 3rd Feb
On behalf of the Organising Committee (Arash Mostofi, Valerio Vitale, Giovanni
Pizzi, Ivo Souza and Jonathan Yates)
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