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

[Artem Tarasov]

Dear Prof Peter Blaha,

I’m pretty sure that running “x lapw2 -so -up” doesn’t lead to an 
error. I get no error messages and case.weightup is being overwritten 
in each time. I clear see that eigenvalues of energy are different 
from the case of “x lapw2 -so -up -band”. They are the same as the 
values in case.energysoup. When I firstly had arised topic about spin 
projections on the forum you gave me advice about changing TETRA on 
TEMP in case.in2c. And I now I do so each time for such calculations. 
I suppose that may be the reason for absence of an error.

I’m sorry for not enough clear describing of my manipulations with 
lapw.f. I just have followed your advise: “edit case.weightup and put 
all weights to zero except for the eigenvalue you want to calculate.” 
However, I'm changing the array of data that are read by lapwdm from 
case.weightup, not the file itself. I notice that zero values lead to 
zeroes in the :SPI line but very small values of weights of not needed 
states lead to the right result. I’m very doubt that such small values 
of other weight values can influence on the result but I’m just 
curious about it.

Now I get really nice pictures of spin textures that are in agreement 
with the results of other codes. So, I’m very grateful you for your 
invaluable advices. I think that I have finally reached my goal.

Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
SPSU.