Dear all,
As a follow-up question, taking GaAs as an example, if I actually want
to work with an unit cell with the following lattice vectors:
a1 = a*( 0.5, 0.5, 0.0),
a2 = a*(-0.5, 0.5, 0.0),
a3 = a*( 0.0, 0.5, 0.5),
which contains only one Ga and one As atoms in each unit
In WIEN2k you cannot input a bravais matrix directly.
If you really need to do this in such a cell (why at all ) , you
have to use a P cell and give a,b,c (a/sqrt(2)) and alpha,beta,gamma
(as angles between your basis vectors).
In addition you have to transform the positions of As into
Dear Prof. Blaha
Thank you for your reply. This is actually a 'have-to' in my case, as
these unit cell vectors are convenient for me to construct a slab (from the
maximal localized wannier function) with surface at z-direction. I have
tried with primitive cell in wien2k and rotated the basis
Change the angles slightly during init_lapw and change them back
afterwards.
The initialization will then be done without symmetry.
On 10/29/2013 10:18 AM, Gang Li wrote:
Dear Prof. Blaha
Thank you for your reply. This is actually a 'have-to' in my case,
as these unit cell vectors are
Dear Prof. Blaha
Thank you again for the kind help. I will try this out and get back to
you.
best,
Gang
On Tue, Oct 29, 2013 at 10:26 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
Change the angles slightly during init_lapw and change them back
afterwards.
The initialization will
Dear wien2k experts:
I am wondering if it is possible for wien2k to run with conventional
cell instead of primitive cell? If it is, could anyone figure out to me
how this is realized in practice.
thanks,
Gang
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Hello,
here is an example of structure file for GaAs. It has a zinc-blende
structure with 2-atom primitive cell or 8-atom conventional cell. The
key is to label atoms (Ga1, Ga2, etc.) in order to avoid their
recognition as equivalent spices.
Please note that such a structure will have lower
Dear Oleg
Thank you so much. This is exactly what I want to know. Once a time, I
thought to have wien2k to skip the symmetry analysis, however, I encountered
some other problem originated from doing so. Your suggestion is much better.
thanks,
Gang
On 28 Oct 2013, at 22:22, Oleg Rubel
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