The xcrysden.klist outputted by XCrysDen [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12861.html
] and used as the case.klist_band input for WIEN2k for an R lattice
should use the primitive reciprocal vectors [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12479.html
].
As it says on the XCrysDen website, XCrysDen uses the primitive setting
as input, but the conventional setting can be viewed for informational
purposes [ http://www.xcrysden.org/doc/kpath.html ].
On 5/16/2016 12:50 AM, saurabh singh wrote:
Thank you so much Peter BLAHA Sir for your valuable suggestion .
I have another query, In the Bilbao crystallographic server the
k-vector description is given in the two basis i.e. *Primitive basis
and **Conventional basis *. In the user manual of Wien2k section 7.5.3
page 120, ix,iy,iz, defines the k-vector, where x= ix/idv etc. We use
cartesian coordinates in units of 2π/a, 2π/b, 2π/c for P,C,F and B
cubic, tetragonalnand orthorhombic lattices, but internal coordinates
for H and monoclinic/triclinic lattices.
For rhombohedral there is no suggestion given.
Since we need to select the k-point manually in the xcrysden for high
symmetric k-point, therefore it is very important to choose the
correct basis coordinate. therefore I would like to know that in
general for Rhombohedral space group, which basis coordinate
(Primitive or Conventional) given in the Bilbao server should be used
for making the case.klist_band.
I have two choice in xcrysden:
1. Primitive Brillouin zone: if I choose this option in xcrysden to
select the k-point coordinate then should i use the primitive basis
coordinate of high k-point from the Bilbao server.
2. Conventional Brillouin zone: for this should i use the conventional
basis coordinate from the Bilbao server.
Please give your suggestion for choosing the proper basis coordinate
of k-point for rhmbohedral lattice from Bilbao server.
On Sun, May 15, 2016 at 10:48 PM, saurabh singh
<saurabhiitma...@gmail.com <mailto:saurabhiitma...@gmail.com>> wrote:
Dear All Wien2k users,
We want to calculate the band structure of LaCoO3 compound. The
space group of this compound is R-3c (No. 167). In the Wien2k user
manual, it is suggested for R lattice to use rhombohedral
coordinates. Therefore we made the case.structure file using
lattice parameters a=b= 10.2541 Bohr, c= 24.5494, alpha=beta=90
degree, gamma = 120 degree, and converted rhombohedral coordinates
for each atom. When we try to make case.klist_band file by
selecting the case.structure folder path in xcrysden, it says "
the guessed bravais lattice type: not supported (the XSF's group
number is 7). We tried the two different way to get the
case.klist_band as follows:
1) Firstly, we have changed the lattice parameters in
case.structure file in accordance to rhombohedral structure. We
thought if the lattice parameters and atomic coordinate both will
be accordance to rhombohedral then xcrysden can recognize the
case.struct file. But again case.struct file does not recognized
by xcrysden.
2) Secondly, we took the hcp.klist file given in wien2k SRC
folder, which is as follows:
GAMMA 0 0 0 40 2.0-0.5 1.5 Template for hcp structure
1 0 0 40 2.0
2 0 0 40 2.0
3 0 0 40 2.0
4 0 0 40 2.0
5 0 0 40 2.0
6 0 0 40 2.0
7 0 0 40 2.0
8 0 0 40 2.0
9 0 0 40 2.0
SIGMA 10 0 0 40 2.0
11 0 0 40 2.0
12 0 0 40 2.0
13 0 0 40 2.0
14 0 0 40 2.0
15 0 0 40 2.0
16 0 0 40 2.0
17 0 0 40 2.0
18 0 0 40 2.0
19 0 0 40 2.0
M 20 0 0 40 2.0
29 2 0 60 2.0
28 4 0 60 2.0
27 6 0 60 2.0
26 8 0 60 2.0
25 10 0 60 2.0
24 12 0 60 2.0
23 14 0 60 2.0
22 16 0 60 2.0
21 18 0 60 2.0
K 20 20 0 60 2.0
19 19 0 60 2.0
18 18 0 60 2.0
17 17 0 60 2.0
16 16 0 60 2.0
15 15 0 60 2.0
14 14 0 60 2.0
13 13 0 60 2.0
12 12 0 60 2.0
11 11 0 60 2.0
LAMBDA10 10 0 60 2.0
9 9 0 60 2.0
8 8 0 60 2.0
7 7 0 60 2.0
6 6 0 60 2.0
5 5 0 60 2.0
4 4 0 60 2.0
3 3 0 60 2.0
2 2 0 60 2.0
1 1 0 60 2.0
GAMMA 0 0 0 60 2.0
0 0 1 20 2.0
0 0 2 20 2.0
0 0 3 20 2.0
0 0 4 20 2.0
DELTA 0 0 5 20 2.0
0 0 6 20 2.0
0 0 7 20 2.0
0 0 8 20 2.0
0 0 9 20 2.0
A 0 0 10 20 2.0
END
We renamed this hcp.klist file as case.klist_band and used it for
band structure calculation. The calculated band structure gives
the indirect band gap which is almost equal to the band gap
obtained from SCF calculation.
My question is, whether we can use the hcp.klist (given in Wien2k
SRC folder) as case.klist_band for band structure calculation if
the compound have R-3c space group and having the hexagonal
lattice parameter and rhombohedral atomic coordinate in the
case.struct file. Please let me know I am doing right or there is
some different way to do it.
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
