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 <[email protected]
<mailto:[email protected]>> 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
<[email protected] <mailto:[email protected]>
> <mailto:[email protected]
<mailto:[email protected]>>> 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
> <[email protected] <mailto:[email protected]>
<mailto:[email protected] <mailto:[email protected]>>
> > <mailto:[email protected]
<mailto:[email protected]>
> <mailto:[email protected]
<mailto:[email protected]>>>> 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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>
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> > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna,
A-1060
> Vienna
> > Email: [email protected]
<mailto:[email protected]>
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> --
>
-----------------------------------------------------------------------
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060
Vienna
> Email: [email protected]
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<mailto:[email protected]>>
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Email: [email protected] <mailto:[email protected]>
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-------------------------------------------------------------------------
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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