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

[Yundi Quan]

FYI: x lapw2 -so -up expects to use kpoints in case.klist. And x lapw2 -so
-up -band expects to use k points in case.klist_band. You can always find
out the input klist by inspecting lapw2.def or uplapw2.def

On Monday, June 15, 2020, Artem Tarasov <artem.tarasov at spbu.ru> wrote:

> 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.
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