Dear All,
thank you for the comments and suggestions. It was a silly mistake on
our end + rigid instructions in the tutorial I made:
1) The structure referred to as "no RMT reduction" was not 0% reduction
at all (as Peter guessed). It was initialized with
init_lapw -b -vxc 13 -rkmax
Dear Oleg,
I cannot reproduce this.
Using RMTs of 2.5 /2.38 (this is what setrmt gives without any
reduction) I get basically the same band structure as yours with reduction.
Maybe you did not execute setrmt at all and have RMT=2.0 ?? Then the SO
effect would only be taken partly into
Leakage was a confusing term as it can be confused with core leakage out of
the RMT, which is not what I meant. What I meant is leakage of the valence
states from, in your case, As into the RMT of Ta. For certain with +U/-eece
one has to pay attention to this, I am not sure about with SOC.
N.B.
Re: [Wien] Band structure sensitivity to RMT reduction
Thank you for the comments!
There is no leakage with any reduction used. The init_lapw runs clean
(no warnings). There are very tiny changes in RMTs when going from 0.5%
to 0% reduction.
Best regards
Oleg
On 11/5/2019 11:43 AM, Laurence M
Remember, SOC is only within the RMTs, see
http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf
N.B., if the RMTs are too large you may also have leakage. For instance,
with NiO (for instance) if too large an RMT is used for the Ni the O 2p
states can leak into the Ni RMT which
Dear Wien2k Community,
I compute the band structure of TaAs. The steps are set in the tutorial
file "TaAs topological.pdf" available via the download link below. In
the tutorial, I recommended a 3% RMT reduction even though the
structural relaxation is not intended. With this settings, it is
6 matches
Mail list logo
