[Wien] A new question about the spin texture calculations in WIEN2k

[Peter Blaha]

Unfortunately, the   -all option  modifies the case.weight file in a way 
that the eigenvalue will be set to a very large number, but the weight 
will be kept as original.

lapwdm reads the weightup/dn files but uses the corresponding weights of 
each eigenvalue.

Thus what should work is that you edit case.weightup  and put all 
weights to zero except for the eigenvalue you want to calculate.

PS: An even better way would be to modify lapwdm and print the desired 
output for each eigenvalue.

Am 10.06.2020 um 17:09 schrieb Artem Tarasov:
> Earlier I've already raised the issue about calculations of components 
> of spin momentum in crystal coordinate system and got some useful 
> recommendations.
> 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19688.html
> 
> However, only now I came up with the idea of how to perform these 
> calculations if I need to have such data in the form of some arrays of 
> sx, sy, sz values for all (Energy, vector k) states separately. I have 
> just created case.job with the set of actions:
> 
>      x lapw1 -up -band
>      x lapw1 -dn -band
>      x lapwso -up
>      x lapw2 -so -up -band -all {$En} {$En}
>      x lapwdm -up -so
> 
> that are performing within the cycle for all necessary pairs of E and k 
> values.
> Energy values are reading from the case.energysoup file and 
> case.klist_band always contains one vector k.
> 
> However, I was surprised to find that setting emin emax for lapw2 
> doesn’t effect on the result of lapwdm and I get the same values of sx, 
> sy, sz for all energy values.
> I just don’t understand why it happens. Could anyone help me with this 
> problem?
> 
> Sincerely yours,
> Artem Tarasov
> Department of Solid State Electronics
> SPSU.
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671