No, I do not think that it is crystallographically wrong, it is just the way
that sgroup chooses to put the lines
. . .
. . .
or this way
. . .
. . .
both are correct
I have encountered this problem before and I was able to use the orthorhombic
cell, but in this case the task was much harder, and if sgroup had this ability
to choose the most "compact" cell it would be nice.
For example a square cell is correct (in 2D), but if one puts lines at 45
It is not always mandatory to take the changes suggested by sgroup into
account. (This is the reason why it is not made automatically). For low
symmetry structures (monoclinic) there are many possible settings and
even the construction of the unit cell is not unique, but arbitrary
I agree with you -- it would be nice if 90 was kept although formally I
believe it is crystallographically wrong. I have never tried to tweak the
code as it is in C which I don't like much. Maybe someone who likes C can
Professor Laurence Marks
"Research is to see what everybody
I want to see how Cu interacts with the TiO2 surface, so I construct with
'supercell' an enlarged cell, with
SG 35 (C m m 2)
then I attach Cu and O on the surface in a way that I break the symmetry in the
The cell is orthorhombic
CXY LATTICE,NONEQUIV.ATOMS: 21
MODE OF CALC=RELA
A question regarding this:
What is the axes convention for the direction of magnetization
In a monoclinic case? I attach the case.inso, struct, and an excerpt
>From the scf file. For magnetization along 0 1 0, as in case.inso I would
The angle (M,x) to be 29.6, since that is the angle
I am working with the new Wannier90 program (v2.0.1) and the program bkq in
the crystal field parameters. I have done the following steps in step 3:
x kgen -fbz
x lapw1 -orb (-p)
x wannier90 -pp
made the case.fermi with one line containing the fermi
3 index notation is used everywhere in Wien2k.
On Tue, Oct 11, 2016 at 9:40 AM, Zhu, Jianxin wrote:
> Dear Xavier,
> It means it is not defined with respect to the primitive lattice vectors.
> The lattice parameters given in case.struct file are sometimes for the
It means it is not defined with respect to the primitive lattice vectors.
The lattice parameters given in case.struct file are sometimes for the
conventional unit cell.
I appreciate if you can confirm.
I have resolved the problem.
Now I ovserved that as in the case of NiO , the spin-orbit coupling doesn't
improve the gap for my compound.
My question is:
Which quantities are influenced by the spin-orbit coupling?
Laboratoire de Génie Physique
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