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

Postby 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.

Best
Claudio
Claudio Attaccalite
Institut Neel, CNRS/UJF ABINEEL group
25 rue des Martyrs BP 166, B√Ętiment D
38042 Grenoble cedex 9 France
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info
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