I guess you should first "understand" the results of a calculation,
before you start to experiment with more complicated tasks.
After runsp_lapw you saved the calculation.
What was the result of this calculation ??? Was it an insulator ??
Did you plot a DOS (also partial DOS including U-f states ?
Where are the 5f states ?
What was the occupation of the U-5f states (:QTL0XX line in the saved
scf file).
If even a GGA calculation gives "zero" (or very small) 5f occupation, a
GGA+U calculation can ONLY give you even smaller occupation, since a
filling of less than 0.5 e/orbital will shift these states further up
with GGA+U.
How much did the gap change with U ??
How are the occupations ??
I don't think that at least for your U6+ there is anything to play.
For the U+5 it could be different, but again, first one would need more
info in order to be able to guide you.
Am 31.07.2019 um 18:27 schrieb prasad jayasena:
Dear experts
I am trying a test case to learn the correct procedure to check local minima.
Dear experts
I am sending this followup questions related to my previous post on " electron
occupancy in dmatup/dn" in the mailing list.
In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn
and they were empty.
Then "runsp_lapw -orb -dm" is employed.
the dmatup/dn both have values similar to the one in my previous email. I
believe this work flow is corresponding to a random localization.
I appreciate your support on following questions:
(1)
If I want to fix initial density matrix, is this the correct place to do it? Is
the only file I have to edit case.dmatup/dn?
Or, do I have to do that without trying a random PBE+U as I have done? But in
that case since the case.dmatup/dn from PBE is empty, I wonder how to create
that file correctly.
(2)
If I need to include Spin orbital coupling, how I should proceed after this?
(3)
In my case I expected to have d-orbital electrons. But I do not see them in the
case.dmatup/dn. Are there any special flow to find d-matrix in the output?
Thank you in advance
Prasad
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