> -Oorspronkelijk bericht-
> Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] Namens
> Fecher, Gerhard
> Verzonden: woensdag 3 januari 2018 18:04
> Aan: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
> Onderwerp: Re: [Wien] zigzag potential interpr
__
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Xavier
Rocquefelte [xavier.rocquefe...@univ-rennes1.fr]
Gesendet: Mittwoch, 3. Januar 2018 15:41
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] zigzag potential interpretation
Dear Gerhard
One clarification is neede
Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
Stefaan Cottenier [stefaan.cotten...@ugent.be]
Gesendet: Mittwoch, 3. Januar 2018 12:26
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] zigzag potential inter
, 3. Januar 2018 12:26
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] zigzag potential interpretation
> Provide a indmc file as for lda+u (d-states and 0 0 at the end)
OK, done that, and now I see the vectorial information. Which confirms the same
picture as ever before: these two surf
The equivalence may be related to how -so is implemented, with an implicit
time-reversal for some symmetry operations. You may have to dig through the
code to see if the vector values being output are time forward or backwards.
Concerning the zig-zag potential, you can put -999 for IFIELD in
> Runx lapwdm -so -up
>
> and look at the spin and orbital moments (vectorial) of the atoms there.
Hello Peter,
See underneath. I don't see vectorial information in there. The two atoms shown
are the 'left' and 'right' surface (i.e. with moments pointing into the bulk
and into the
ien@zeus.theochem.tuwien.ac.at>
*Onderwerp:* Re: [Wien] zigzag potential interpretation
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 orien
Rocquefelte
Verzonden: dinsdag 2 januari 2018 21:31
Aan: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>
Onderwerp: Re: [Wien] zigzag potential interpretation
A piece of paper will be useful to discuss this point ;)
To my point of you, the picture is correct: Fe moment
‘outward’ for the other layer, is
not correct. Yet I don’t see why.
Thanks!
Stefaan
*Van:*Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *Namens
*Xavier Rocquefelte
*Verzonden:* dinsdag 2 januari 2018 15:38
*Aan:* wien@zeus.theochem.tuwien.ac.at
*Onderwerp:* Re: [Wien] zigzag potential
Verzonden: dinsdag 2 januari 2018 15:38
Aan: wien@zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] zigzag potential interpretation
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 0
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
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