[Wien] Total (MT+interstitial) up/dn charge density with SOC?

[Lukasz Plucinski]

Dear Prof. Blaha,

Thank you, this clarifies the issue of the symmetries.

There is a remaining issue with the number of kpoints in the SCF.

I converge CrSb with SOC, rkmax=9, with ec E-7 and cc E-6 (I also need to
use EMAX=20 in init_so_lapw, otherwise I am getting segmentation fault in
lapwso). This example is with M100 (but with M001 it is similar). Here is
the dependence of the total magnetization in a converged case.scf on the
number of kpoints (this is the kpoint number setting from kgen in
init_so_lapw, of course the true amount of k-points in the wedge is
smaller):

2000 kpoints
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00220
20000 kpoints
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00083
100000 kpoints
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00016
200000 kpoints
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00008

I think the total moment should be zero. With large remaining total moment
one gets spurious spin polarizations along directions where spin
polarization should vanish due to symmetry. With 200000 kpoints it is
already quite OK, but this number of kpoints seems an overkill. I do not
understand why this convergence should depend so much on the number of
k-points.

It could be something like searching for some anticrossings where
spin-polarization (and Berry curv. etc) gets high, but I don't see this
kind of problem in magnetic convergence of CrSb.

Best,
Lukasz


On Fri, Feb 27, 2026 at 4:14 PM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> I attach the relevant part of case.outsymso file.
>
> You can see the classification of symops into
> A (preserves M)
> B (symop * time inv  preserve M)
> C does not preserve M
>
> All 12 operations belong to A or B.
>
> PS: Consider   lapw7   for plotting abs/real/imag part of a wave fuction.
> Remember: such phases are not unique, but can contain anarbitrary exp(i
> phi) factor due to diagonalization.
>
>
>
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