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

[Peter Blaha]

First check  grep ':cha  ' case.scf   . Does it give the same ?

Second:    x kgen -fbz     Continue scf with full BZ mesh. Some 
altermagnet ??

Am 12.03.2026 um 16:19 schrieb 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 
> <mailto: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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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