Sorry, the comment was confusing.
The spin moments specified in the initial configuration of course point
along the axis specified by the direction.
What I wanted to point out is that for symmetry reasons this is the only
meaningfull component you can specify. In this sense symmetry comes
Dear Murugan
I'm also working on the antiferromagnetic calculation and for the materials
that have high symmetry like cubic systems, we do not need to use supercell
function to do that like the examples of Cr and NiO.
The antiferromagnetic structure of your material is linked below:
Good luck
Ok, now it is clear that there is no additional error messages.
Unfortunately, I cannot tell specifically what went wrong from those
error messages.
You might try replacing mpirun with mpirun_rsh. As you can see at
Dear Wien2k users,
We would like to investigate effect of electric field on spin-orbit
coupling in a non-magnetic system within slab geometry. Depending on
initial atomic position within unit cell we can obtain after initialization
either monoclinic Bravais lattice with symmorphic space group (6
Dear All,
I am using wien2wannier to find MLWF for Sr2IrO4, as demonstrated in the paper:
J. Kuneš, R. Arita, P. Wissgott, A. Toschi, H. Ikeda, K. Held, Comp.
Phys. Commun. 181, 1888 (2010)
I have read the thread in
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11584.html,
but
Thanks for the reply. Please see below.
As I asked before, did you give us all the error information in the
case.dayfile and from standard output? It is not entirely clear in your
previous posts, but it looks to me that you might have only provided
information from the case.dayfile and the
See below for my comments.
Thanks for all the information and suggestions.
I have tried to change -lmkl_blacs_intelmpi_lp64 to -lmkl_blacs_lp64
and recompile. However, I got the following error message in the
screen output
LAPW0 END
[cli_14]: [cli_15]: [cli_6]: aborting job:
Fatal error
It seems that this is simply a structure in space group P1 (1)
but why not using a structure with higher symmetry for an afm calculation ?
As I told already before, the symmetry will depend on for what type of AFM
order you like to calculate.
Some time ago, Pablo gave already a struct file in a
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