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On behalf of the Organising Committee (Arash Mostofi, Valerio Vitale, Giovanni
Pizzi, Ivo Souza and Jonathan Yates)
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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
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 =
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
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
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
