convergence behaviour with XTermKind

Please post here any issue related to convergence parameters in linear response GW and BSE calculations.

Moderators: Davide Sangalli, Daniele Varsano

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Daniele Varsano
Posts: 2992
Joined: Tue Mar 17, 2009 2:23 pm

Re: convergence behaviour with XTermKind

Post by Daniele Varsano » Mon Mar 02, 2020 4:49 pm

Dear Christian,
my suggestions here is to check everything with care, and if you are interested only in the gap and not in the single QP states, avoid to use the Xterm as the gap converge much faster with respect all the variables and you should be able to converge with respect the bands and blocks.

Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

Christian Koenig
Posts: 34
Joined: Mon Nov 18, 2019 10:48 am

Re: convergence behaviour with XTermKind

Post by Christian Koenig » Mon Mar 09, 2020 11:40 am

Dear Daniele,

I have checked the convergence with BndsRnXp and NGsBlkXp again without the X terminator.
Everything seems to be fine now - BndsRnXp had to be increase by about a factor of three
but this is still better than having to use many more k-points and a very high value for NGsBlkXp.
Thanks again.


Christian Koenig
Tyndall National Institute
Cork, Ireland

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