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

[Peter Blaha]

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>> 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
>     Email: peter.blaha at tuwien.ac.at <mailto:peter.blaha at tuwien.ac.at>
>     WWW: http://www.imc.tuwien.ac.at <http://www.imc.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
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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