Dear wien2k organizers,
I have been enjoying to read exchanges of information between users and wien2k
experts. However, I now wish to stop receiving the information any more. It is
too much for me now. Could you remove my name from the mailing list?
I am still using wien2k for my research. In
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 =
This seems to be a simple error, overlapping spheres, you have RMT=2.5
De: Wien en nombre de Aamir Shafique
Enviado: miércoles, 31 de julio de 2019 08:41 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] wien2k error during initialization
Dear wien2k
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
Dear wien2k users,
Hope you are doing well. I am trying to initialize the uniaxial strained
structure but I got the following error:
NN ENDS
0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w
-> check in 01.outputnn for overlapping spheres,
coordination and nearest neighbor distances
runfsm will handle the spin part at least. The qtl parts of w2web won't
work, but it can be done by hand.
In principle the other part can be handled by constraining dmat in the
mixer -- which I have not written as nobody seemed interested when I asked
some months ago...
_
Professor Laurence
Thank you sir. Now it is clear, I didn't thought about the imaginary part at
the first sight!
From: Wien on behalf of Peter Blaha
Sent: Tuesday, July 30, 2019 11:47:36 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] how to control occupancy matrix
Yes. L23 for Cr/Ni.
Some look "fine", some look like rubbish.
On Wed, Jul 31, 2019 at 6:45 AM Peter Blaha
wrote:
> NI/Cr K-edges or more likely L2,3 edges ???
>
> TM-K edges should be fully converged (but beware of neglected quadrupole
> excitations due to the high energy)
> TM-L edges are
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