Bug in setup report

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

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Bug in setup report

Post by claudio » Mon Nov 06, 2017 11:26 am

Dear Yambo developers

I want report you this simple bug in the setup report.
In the report yambo writes the k-points in two different units cc and rlu.
For example

*X* K [19] : 0.443322 0.767857 0.000000 ( cc) * Comp.s 6066 * weight 0.01389
0.333333 0.500000 0.000000 (rlu)

but there is a mistake in this output because the reported point is not in rlu but in iku
as you can easily verify by comparing its value to the QE output.

Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info

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