[Wien] Total (MT+interstitial) up/dn charge density with SOC?
Lukasz Plucinski
lukasz.galaxy.s3 at gmail.com
Fri Feb 27 15:23:54 CET 2026
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) 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>
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>> 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>>> 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 <mailto: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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