[Wien] Total (MT+interstitial) up/dn charge density with SOC?
Peter Blaha
peter.blaha at tuwien.ac.at
Fri Feb 27 15:59:03 CET 2026
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.
Am 27.02.2026 um 15:23 schrieb Lukasz Plucinski:
> Dear Prof. Blaha,
> Thank you for the answer.
> Unfortunately, I still have an issue understanding this. I tried to
> analyze the 12 operations, and it seems (correct me if I am wrong) some
> of them are vertical mirror planes. However, this CrSb phase cannot have
> a vertical mirror plane with SOC and M=001 (out of plane Neel),
> because any vertical mirror would flip the moment of Cr1 spin (axial
> vector). The Cr2 atom is at another height (another z position), so the
> mirror cannot swap Cr1 into Cr2.
> Could you comment?
> Best,
> Lukasz
>
> PS: In case you are rewriting the qtl code: would it be possible to
> print out the relative phases of angular components? I know that the
> LAPW wave function is quite complex, but perhaps phases (complex
> amplitudes) can still be useful. I have been plotting real space
> densities with phases (see Fig. 4 here: https://journals.aps.org/prb/
> abstract/10.1103/vcgr-qjyy <https://journals.aps.org/prb/
> abstract/10.1103/vcgr-qjyy>) and often it is quite clear which hydrogen-
> like orbitals participate and how is their phase relationship.
>
>
>
> On Wed, Feb 25, 2026 at 2:01 PM Peter Blaha <peter.blaha at tuwien.ac.at
> <mailto:peter.blaha at tuwien.ac.at>> wrote:
>
> I don't think there is a problem with symmetso.
>
> CrSb with AF-structure for Cr reduces the 24 symops to 12.
> In this hexagonal lattice, the 2 Sb atoms are connected via inversion
> symmetry.
>
> Considering SO in 001 direction does not change this. And this is
> definitely ok. (due to hex symmetry you already have a preferred
> direction and SO in 001 does not change this.
>
> 100 direction, however, make a and b directions inequivalent and
> symmetry is reduced. Inversion is still kept, thus the 2 Sb atoms
> remain
> equivalent.
>
> Am 24.02.2026 um 17:28 schrieb Lukasz Plucinski:
> > Dear Prof. Blaha,
> > Thank you again for the quick response.
> > The particular case is with CrSb (NiAs lattice) and M=001.
> > 1. Cr and Sb atoms connected: space group 194, 24 symmetry operations
> > 2. Disconnect Cr atoms into Cr1 and Cr2: space group 164, 12
> symmetry
> > operations
> > *3. init_so_lapw with M=001: 12 symmetry operations remain (but I
> think
> > only 6 should remain)*
> > 4. init_so_lapw with M=100: 4 symmetry operations remain
> > I might be doing something wrong, but this is how things work for me
> > with automatic scripts. I can provide the case.struct if needed
> for testing.
> > Best,
> > Lukasz
> >
> >
> > On Tue, Feb 24, 2026 at 3:28 PM Peter Blaha
> <peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
> > <mailto:peter.blaha at tuwien.ac.at
> <mailto:peter.blaha at tuwien.ac.at>>> wrote:
> >
> > I don't know what you mean by: "the reduction of symmetries
> (due to SOC)
> > did not work properly " ??? Specific example, not just
> "feelings".
> >
> > You can always put your symmetry "by hand" into case.struct, but
> > i) make sure you do not put (or keep) symmetries, which are
> not present.
> > ii) eventually, you need to split equivalent positions, if the
> > corresponding sym.op was removed
> > iii) The symmetry operations in case.struct, however, must
> also match
> > conditions for the local rotation matrix AND the LM list in
> case.in2.
> > You CANNOT remove some sym.ops and keep case.in2 the same.
> >
> > The k-mesh follows automatically from the symmetry operations
> in your
> > struct file (and inversion is added, unless -so is specified).
> >
> > Please note: When comparing total energies with different
> magnetization
> > directions in case.inso, it is strongly recommended to use a
> "common
> > symmetry" (eventually P1 or P-1) with identical number of
> inequivalent
> > atoms.
> >
> > So test init_so with ALL magn.directions (always using the
> original
> > struct file) and compare the symmetries. Then decide on a common
> > symmetry.
> >
> > A possible "trick" is always to displace an atom or change
> a,b,c a bit
> > until you get the desired symmetry. After init_lapw, change the
> > positions or a,b,c back to the original values (but do not run
> > init_lapw
> > again).
> >
> >
> >
> > > instgen_lapw -ask
> > > init_lapw -b -sp -prec 1 ...
> > > init_so_lapw
> > > runsp -so -p -ec ... -cc ...
> > >
> > > In the init_so_lapw script I can choose the magnetization
> > quantization
> > > axis (which becomes the Neel vector) and then symmetso
> automatically
> > > reduces the symmetries (if needed) and creates the new
> > case.struct and
> > > then a proper klist for SOC.
> > >
> > > Sometimes I have a feeling that the reduction of
> symmetries (due
> > to SOC)
> > > did not work properly (for example it was not reduced,
> even if I
> > might
> > > expect some reduction). I would then like to reduce the
> > symmetries by
> > > hand (they are listed in the case.struct file). Is there a
> way to
> > reduce
> > > symmetries "by hand" in the case.struct and still run the
> > calculation
> > > properly (with reduced symmetries and adequate klist)?
> > >
> > > Best,
> > > Lukasz
> > >
> > >
> > >
> > >
> > > On Fri, Feb 20, 2026 at 7:32 PM Peter Blaha
> > <peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
> <mailto:peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>>
> > > <mailto:peter.blaha at tuwien.ac.at
> <mailto:peter.blaha at tuwien.ac.at>
> > <mailto:peter.blaha at tuwien.ac.at
> <mailto:peter.blaha at tuwien.ac.at>>>> wrote:
> > >
> > > There is a file case.normsoup/dn.
> > > It contains the up/dn charges for each eigenvalue after x
> > lapwso -up.
> > >
> > > In the next version, x qtl -so -up will provide a
> > case.qtlup/dn
> > > file, where the last column contains the total up (dn)
> charge.
> > >
> > > Of course, the interstital may contain spin-
> polarization, but
> > usually
> > > this will be small as compared to the spin-polarization of
> > the atoms.
> > >
> > >
> > > Am 20.02.2026 um 10:31 schrieb Lukasz Plucinski:
> > > > Dear All,
> > > >
> > > > I often use qtl to calculate "fat bands". With SOC this
> > allows to
> > > > attribute spin-polarization to bands, in spaghetti
> plots.
> > > >
> > > > I understand that both qtl and lapw2 only operate
> on charge
> > > within MTs.
> > > > Is there any way to get total charge per E(k)
> eigenvalue, that
> > > means a
> > > > sum of MT and interstitial? Of course then there is no
> > > > orbital character, but just for spin it should not
> matter.
> > > >
> > > > lapw5 can plot real space charge densities, so it
> seems the
> > > information
> > > > is there.
> > > >
> > > > I ask because I think in some materials
> interstitial spin for
> > > E(k) may
> > > > not be negligible and it would be useful if WIEN2k can
> > plot it.
> > > >
> > > > Best,
> > > > Lukasz
> > > >
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> >
> -----------------------------------------------------------------------
> > > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna,
> A-1060
> > Vienna
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> > --
> >
> -----------------------------------------------------------------------
> > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060
> Vienna
> > Email: peter.blaha at tuwien.ac.at
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-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
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-------------------------------------------------------------------------
-------------- next part --------------
symmetry operation 1
1 0 0
0 1 0
0 0 1
operation type A preserve M direction
symmetry operation 2
0 1 0
-1 -1 0
0 0 1
operation type A preserve M direction
symmetry operation 3
-1 -1 0
1 0 0
0 0 1
operation type A preserve M direction
symmetry operation 4
0 1 0
1 0 0
0 0 -1
operation type B *(time inv.) preserve M direction
symmetry operation 5
1 0 0
-1 -1 0
0 0 -1
operation type B *(time inv.) preserve M direction
symmetry operation 6
-1 -1 0
0 1 0
0 0 -1
operation type B *(time inv.) preserve M direction
symmetry operation 7
-1 0 0
0 -1 0
0 0 -1
operation type A preserve M direction
symmetry operation 8
0 -1 0
1 1 0
0 0 -1
operation type A preserve M direction
symmetry operation 9
1 1 0
-1 0 0
0 0 -1
operation type A preserve M direction
symmetry operation 10
0 -1 0
-1 0 0
0 0 1
operation type B *(time inv.) preserve M direction
symmetry operation 11
-1 0 0
1 1 0
0 0 1
operation type B *(time inv.) preserve M direction
symmetry operation 12
1 1 0
0 -1 0
0 0 1
operation type B *(time inv.) preserve M direction
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