At least question 2) is easy:
When you run
x lapw1 -band -up/dn; x lapwso -up
then you MUST run: x lapw2 -band -so -up
Without -band, lapw2 expects the k-points on a tetrahedral mesh and
stops with a clear error message, which you seem to have overlooked.
After a calculation, I suggest to do: ls -alsrt
This shows you the last modifications of all files and their length
(non-zero).
abour point 1) I don't know exactly what you are doing ....
Am 14.06.2020 um 00:39 schrieb Artem Tarasov:
Thank you for your clarification.
I have chosen a simple way and made only minor changes in lapwdm.f. Now
I save only one value of the weigh(1,:) array, which is read from
case.weightup, and put all other values to zero, and do so for all
eigenvalues that belongs to the corresponding k-point (it was added as
additional regime of lapwdm).
However, I have noticed two interesting facts:
1) Putting all except for the one values of the weigh(1,:) array to
zero always leads to zero spin projections. Nevertheless, if I change
these weight zero values to very small ones (0.000001), I get spin
projections that are not zero and really depend on energy eigenvalues.
2) Running “x lapw2 -so -up” before “x lapwdm -up -so” always leads to
zero spin projections. However, I think that everything is ok, if I use
“x lapw2 -so -up -band”. I’m not sure that it is right step. I just
don’t fully understand a difference between these two options for only
one k-point.
So, I’m confused again but now I feel that I am very close to resolving
my long-standing task.
Would you be so kind to help me to figure out these two facts?
Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
SPSU.
--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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