Could we have more multiple lines for QPkrange?

Run-time issues concerning Yambo that are not covered in the above forums.

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martin.gmitra
Posts: 26
Joined: Tue Apr 23, 2013 8:40 pm

Could we have more multiple lines for QPkrange?

Post by martin.gmitra » Tue Apr 21, 2015 9:01 am

Dear Yambo developers,

I would like to get GW correction to QP just for particular k points and bands. If I specify more than 6 lines for QPkrange the code crashes. The part of working input looks like:
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 14| 1| 14|
15| 15| 1| 14|
29| 29| 1| 14|
43| 43| 1| 14|
57| 57| 1| 14|
71| 71| 1| 14|
%

I would like to include more lines like:
85| 85| 1| 14|
99| 99| 1| 14|
113|113| 1| 14|
etc.

Best,
Martin Gmitra, PhD
University of Regensburg, Germany

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Daniele Varsano
Posts: 4213
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Could we have more multiple lines for QPkrange?

Post by Daniele Varsano » Tue Apr 21, 2015 12:33 pm

Dear Martin,
I'm not aware about that, we will take a look.
Anyway you can split them in more calculations and then merge databases using ypp.


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/

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Daniele Varsano
Posts: 4213
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Could we have more multiple lines for QPkrange?

Post by Daniele Varsano » Tue Apr 21, 2015 4:16 pm

Dear Martin,
we checked and should be any limitations to the lines inserted in the input.
Can you post your complete input/report/error?

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/

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