I know this error has been adressed already, but no answer already given seems to be relevant for me.
I'm doing calculations using Pwscf with nosym = true and force symmorphic = true as instructed in the documentation. K points are automatic. See the inputs attached.
Then I convert them using p2y without problems, and then on the first initialization (without yambo.in input), I get
[WARNING][RL indx] 2 equivalent points in the rlu grid found
I don't understand why I have this error as I clearly stated force symmorphic = .true. in my pwscf calcuation.
If needed, I will be able to upload the other yambo files and databases when I have access to the server.
Thanks in advance
2 equivalent points
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, Daniele Varsano
-
- Posts: 37
- Joined: Fri Mar 25, 2016 4:21 pm
2 equivalent points
You do not have the required permissions to view the files attached to this post.
Thierry Clette
Student at Université Libre de Bruxelles, Belgium
Student at Université Libre de Bruxelles, Belgium
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
- Contact:
Re: 2 equivalent points
Hello,
The problem is the shifted grid. I have checked and it seems you cannot use it in Yambo. Try the calculation with 15 15 1 0 0 0. This should work.
Just a few comments.
1) I am not sure about using shifted grids in hexagonal lattices. You should always include Gamma.
2) The vacuum you are using is very large. You can try the Coulomb truncation (option -r).
Cheers,
Alejandro.
The problem is the shifted grid. I have checked and it seems you cannot use it in Yambo. Try the calculation with 15 15 1 0 0 0. This should work.
Just a few comments.
1) I am not sure about using shifted grids in hexagonal lattices. You should always include Gamma.
2) The vacuum you are using is very large. You can try the Coulomb truncation (option -r).
Cheers,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
-
- Posts: 37
- Joined: Fri Mar 25, 2016 4:21 pm
Re: 2 equivalent points
Thanks for the help, it worked.
What do you mean by option -r ? Is it an option for pwscf or yambo ?
What do you mean by option -r ? Is it an option for pwscf or yambo ?
Thierry Clette
Student at Université Libre de Bruxelles, Belgium
Student at Université Libre de Bruxelles, Belgium
- amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
- Contact:
Re: 2 equivalent points
"-r" before "-c" is an option for Yambo (Coulomb potential). You can check how it works in the tutorial:
http://www.yambo-code.org/input_file/ya ... rimcut.php
Alejandro.
http://www.yambo-code.org/input_file/ya ... rimcut.php
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain