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

[Peter Blaha]

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
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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