Regarding your question 1) below, yes, it is necessary to add the -up
and -dn to the "x w2w -so" command as the Wien2Wannier 2.0 User’s Guide
says on page 5:
"Note: it does not make sense to run x w2w -so without either -up or -dn;"
Regarding your question 2) below, in the thread of posts for
A piece of paper will be useful to discuss this point ;)
To my point of you, the picture is correct: Fe moment point inward and
outward. However, I think that for a given direction (c direction) the
001 and 00-1 orientation will lead to inward and outward respectively,
which will give the
Hello Xavier,
You touch some of the points I have been pondering, indeed.
For bulk bcc-Fe, there would be no problem. Having spin-orbit along 001 or
along 00-1 must lead to the same result. In my naive picture, this is
equivalent to having the Fe-moment pointing along 001 or along 00-1, and
To be honest I also feel that something is missing in my last arguments.
What is the electronic configuration of Fe at the surface? The orbital
occupancy could play a role in the understanding of the present
observation.
Le 02/01/2018 à 15:37, Xavier Rocquefelte a écrit :
Dear Stefaan
As
Dear Stefaan
As always it is very nice to read your posts :)
I will only react on your "Thought 3". What will happen if you do the
same calculation along 00-1? To my point of view, you will obtain the
same result. Indeed, the magnetic anisotropy (MAE) of bulk-Fe must be
symmetric. Here you
Dear wien2k mailing list,
I know that the Berry phase approach is the recommended way nowadays for
applying an external electric field in wien2k. However, for a quick test I
resorted to the old zigzag potential that is described in the usersguide, sec.
7.1.
It works, but I have some questions
Dear wien2k users and developer
I have a question regarding to wien2wannier with soc, but without sp.
I found the work flow in Wien2wannier user guide for spin-orbit coupling :
$ prepare_w2wdir W
$ init_w2w -up
...
> findbands -so -all -1 1 (13:30:56)
> write_inwf -f W (13:31:01)
...
>
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