Dear Sirs,
I’m trying to calculate a charged cell using hybrid functionals but the
following error shows up:
"Charged cell and SWITCH3 not possible”
Looking at the mailing list archive, I only found this link from 2013 about
this subject
Dear all,
It was possible to plot the DOS of 2g and t2g orbital without any problem. In
Wien2k 17.1 the header of the case.qtl file is changed to dx2-y2, dz2, dx, dy
and dz ..etc. There is a note that we can plot eg and t2g orbitals, but does
work.
Any comment or advice is this regard to
For basic steps please see the tutorial (GaAs, sp3 bonding) on youtube:
https://www.youtube.com/watch?v=R4c1YHDh3GE
You need to plot the band structure before staring with Wannier
functions, if you would like to compare it with the Wannier interpolated
band structure later.
I hope this will
Dear wien2k developers and users,
I am doing wien2wannier calculations. I just want to know which kind of wien2k
calculation should be done as the starting point of wien2wannier run.whenever I
do a band calculation at the first, I will get a subdir_band.dat file at the
end and I can compare
Dear Lyudmila
The fact we have a small angle with axes is expected (also observed
experimentally). It is related to the monoclinic symmetry of the system
which permits it. However, you gave me an idea that I will test now and
comment soon ;)
Cheers
Xavier
Le 10/01/2018 à 10:40, Lyudmila a
Dear Xavier,
Just to be sure: do you have 80 k-points in the shifted/unshifted kmesh
= 5 4 4 ?
You have checked the convergence on the Rkmax (6,7), did you check it on
the number of k-points?
I see in the FM calculation also a slightly non-symmetric curve, isn't
it? Maybe the two
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