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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