Dear professor
Thank you for your directions sir. I will try to understand this procedure.
Prasad
On Wednesday, July 31, 2019, 5:08:34 p.m. CST, Laurence Marks
wrote:
N.B., I should of course have said Hermitian, not symmetric.
N.N.B., the extension to include spin-orbit is simple.
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
N.B., I should of course have said Hermitian, not symmetric.
N.N.B., the extension to include spin-orbit is simple.
On Wed, Jul 31, 2019 at 11:24 PM Laurence Marks
wrote:
> A little math/analysis may be helpful -- with the caveat that this is my
> interpretation and I am currently on travel.
>
A little math/analysis may be helpful -- with the caveat that this is my
interpretation and I am currently on travel.
The density matrix (ignoring spin-orbit for simplicity) "D" is a conjugate
symmetric MxM matrix, M=5 for d electrons. From standard linear algebra it
can be decomposed as
D =
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
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