2 equivalent points

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2 equivalent points

Postby Flex » Sun Mar 27, 2016 10:16 am

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
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Thierry Clette
Student at Université Libre de Bruxelles, Belgium
Flex
 
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Re: 2 equivalent points

Postby amolina » Tue Mar 29, 2016 9:05 am

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.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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Re: 2 equivalent points

Postby Flex » Fri Apr 01, 2016 3:51 pm

Thanks for the help, it worked.

What do you mean by option -r ? Is it an option for pwscf or yambo ?
Thierry Clette
Student at Université Libre de Bruxelles, Belgium
Flex
 
Posts: 37
Joined: Fri Mar 25, 2016 4:21 pm

Re: 2 equivalent points

Postby amolina » Fri Apr 01, 2016 3:56 pm

"-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.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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amolina
 
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Joined: Fri Jul 15, 2011 11:23 am
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