Thank you,
No, I do not think that it is crystallographically wrong, it is just the way
that sgroup chooses to put the lines
This way
. . .
/ /
. . .
connecting diagonally
or this way
. . .
| |
. . .
connecting vertically
both are correct
Thank you,
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
equivalent
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
look.
---
Professor Laurence Marks
"Research is to see what everybody
Greetings,
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 joinvec
write_inwf
write_win
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
>
Hello again
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?
Best regards
--
Mr: A.Reggad
Laboratoire de GĂ©nie Physique
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