Thanks for replying dear Andrei
My calculation started with bulk zno( four atoms per unit cell ) .I used
lattice parameters and atoms position of experimental data and
bandstructure,DOS is ok.
Then i made supercell 2*1*2 of the unit cell using wien2k and save it as
zno.xsf . its shape using xc
Dear transiesta user and developers:
In transiesta and post-process tool tbtrans fdf files,the block about K points
%block kgrid_Monkhorst_Pack
10 0 00.0
0 10 00.0
0 010.0
%endblock kgrid_Monkhorst_Pack
the third row must be 1 li
Dear Everyone,
Regarding the wavefunctions generated from SIESTA WFS file using Denchar and
written to a "XYZ".WF.cube file. I expected that integrating the square of such
wavefunctions (the probability of finding the electron occupying the state)
over the whole unit cell cell would result into
> dear all
> I want to calculate electerical prorerties of ZnO in nano scale .I made
> supercell 2*1*2 of zno, my results are true. Then I just increased lattice
> constant 25 Ang ,but after calculation, the shape of supercell in xcrysden
> was deformed .
> I also attached my fdf
> What is this me
dear all
I want to calculate electerical prorerties of ZnO in nano scale .I made
supercell 2*1*2 of zno, my results are true. Then I just increased lattice
constant 25 Ang ,but after calculation, the shape of supercell in xcrysden
was deformed .
I also attached my fdf
What is this meaning?
Is