lapwso should work for surface slabs.
Is it a magnetic system ?? Probably not.
My guess: these slabs get metallic and you used TETRA ??? The
additionally degeneracy may cause problems.
For a 2D system always use TEMP(S) and some smearing (conservative: 2
mRy; to get improved scf-convergence
Hello there WIEN2k users,
I am having a convergence problem with a supercell calculation of a slab of
MoS2 including Spin-Orbit Coupling (SOC). The supercell is made by cutting in
the plane of MoS2 which leads to either only edge Mo atoms or edge S atoms. A
vacuum parallel to the edges is
For the convergence, please run "Check-mixing" (for recent versions) and
paste the result. This may give an idea. It may be that the calculation is
slowly changing the spin/orbital momentum and progressing towards the
solution. You may have a tunnel or even spiral convergence.
For SOC, the
A general comment about convergence, as there have been a few recent
questions.
Convergence is similar to paddling a canoe down a river from the mountains
to the sea. Sometimes the water is rushing by and you (the mixer) have to
try and avoid the rocks (ghost bands); sometimes you go over a
As general information, Beta is a scaling of the predicted step. Earlier
versions of the mixer used an algorithm based upon improvements for this,
in the more recent version (improved in the next one, 10.5) it is estimated
from the previous history. A value of 0.05 means that the mixer thinks that
What version of Wien2k are you using, particularly the mixer (grep
MULTISECANT *.scfm)?
Your calculations are "starving to death". The step size is so small (both
the GREED and Beta) that it is bouncing around on numerical noise. It may
well have already converged to the limits of the
A guess: your srun is setup to use openmpi or something else, not intel
impi which is what you compiled for. Check what you have loaded, e.g. use
"which mpirun".
N.B. testing using lapw0 is simpler.
On Tue, Nov 26, 2019 at 12:07 PM Hanning Chen wrote:
> Dear WIEN2K community,
>
>
>
> I am a
Dear WIEN2K community,
I am a new user of WIEN2K, and just compiled it using the following options:
current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
It is certainly TETRA.
Your BZ is a 2D BZ. You have only ONE kz value, which means all your
"tetrahedra" are actually triangles and this is a highly degenerate
situation. Even worse is SO coupling, because in a non-spinpolarized
calculation all eigenvalues are "doubled", i.e. even more
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