The multiplicity 1:1:1 implies that the primitive cell and the supercell are
the same. Thus, there is nothing to unfold. You should simply plot a classical
band structure in this case.
Thank you
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
Thanks for the replies. Using join_vectorfiles is working well. I have a
follow up question. I've been able to replicate the tutorials, and a
supercell of my own, but when I use fold2bloch on a single unit cell
with folds of 1:1:1 the weights in the case.f2b file are all 1. Do you
have any
Either solution (Peter’s or Maciej’s) should work. The user’s choice might
depend on the size of the vector files.
If you process individual *.vector_X files with fold2Bloch, it will warn that
the number of k-points is less than in the klist-file. This warning can be
ignored since k-points are
There is a join_vectorfile utility which combines the parallel
vector files into a single one.
On 10/17/2017 07:21 PM, Tristan de Boer wrote:
Dear WIEN2k Users,
I'm trying to use Fold2Bloch for a calculation in which I've done
'x lapw1 -c -p -band'. In this case, the case.vector file is
Thank you very much Prof. Tomas for letting me the nice tool.
I tried the OrthOpt script as usual as suggested "source volumeOrtho" in a
pre-initialized case directory on a i3 Laptop with Wien2k_17.1.
It showed me several errors on screen (just copying few error messages
while the optimization
Dear Bhamu,
There is an alternative way. You may use the
OrthoOpt package available at
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
It proceeds in a similar way Stefaan has suggested in previous
mail copied below. It first fixes the volume and finds
a minimum energy
Thanks Gavin for reply.
I just add that OrthoOpt fixes the volume and
relaxes simultaneously c/a and b/a ratio of lattice
parameters using several times x optimize and searching
the best combination of c/a and b/a.
Then it moves on for next volume and so on.
It does not change the angles of
7 matches
Mail list logo
