[Wien] electronoccupancy in dmatup/dn

[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