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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Inst.Materials Chemistry
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