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.
Best,
Daniele
convergence behaviour with XTermKind
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Daniele Varsano
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Re: convergence behaviour with XTermKind
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/
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Christian Koenig
- Posts: 34
- Joined: Mon Nov 18, 2019 10:48 am
Re: convergence behaviour with XTermKind
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.
Best,
Christian
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.
Best,
Christian
Christian Koenig
Tyndall National Institute
Cork, Ireland
Tyndall National Institute
Cork, Ireland