Dear all,
I have been doing some GW calculations on QE+Yambo. On some systems, I have experienced this error in the input step:
<---> [WARNING][RL indx] 2 equivalent points in the rlu grid found
<---> [RL indx] X grid is not uniform. Gamma point only.
I have read on other posts to use non-shifted grids and the force symmorphic set to true. However, I still have this problem. Moreover, when I do the p2y step and try to generate the input with high verbosity, the obtained file is empty or contains just the string 'setup'.
How can I solve it and to what is that related?
Thanks,
Laura
2 equivalent points in the rlu grid found
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2 equivalent points in the rlu grid found
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Laura Caputo
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo
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OnlineDaniele Varsano
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Re: 2 equivalent points in the rlu grid found
Dear Laura,
this is due to the fact that yambo sees your k point sampling as non uniform.
You can try to use a different algorithm for the setup of the k point grid, adding in your input file the keyword:
NoDiagSC
if it does not solve the problem, you can try to use a different QE input file choosing an ibrav different from zero.
Best,
Daniele
this is due to the fact that yambo sees your k point sampling as non uniform.
You can try to use a different algorithm for the setup of the k point grid, adding in your input file the keyword:
NoDiagSC
if it does not solve the problem, you can try to use a different QE input file choosing an ibrav different from zero.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/