[Wien] Total (MT+interstitial) up/dn charge density with SOC?
Peter Blaha
peter.blaha at tuwien.ac.at
Wed Feb 25 14:01:40 CET 2026
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
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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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