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Re: convergence behaviour with XTermKind

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

Re: convergence behaviour with XTermKind

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