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<div class="moz-cite-prefix">The xcrysden.klist outputted by
XCrysDen [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12861.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12861.html</a>
] and used as the case.klist_band input for WIEN2k for an R
lattice should use the primitive reciprocal vectors [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12479.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12479.html</a>
].<br>
<br>
As it says on the XCrysDen website, XCrysDen uses the primitive
setting as input, but the conventional setting can be viewed for
informational purposes [ <a class="moz-txt-link-freetext" href="http://www.xcrysden.org/doc/kpath.html">http://www.xcrysden.org/doc/kpath.html</a> ].<br>
<br>
On 5/16/2016 12:50 AM, saurabh singh wrote:<br>
</div>
<blockquote cite="mid:CAN6wPRLPzfBtAudUBVPwzxVxHY=sM9UOo+r5dQ-u4GStppRN+Q@mail.gmail.com" type="cite">
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<div>Thank you so much Peter BLAHA Sir for your valuable
suggestion .<br>
</div>
I have another query, In the <tt>Bilbao
crystallographic server the k-vector description is
given in the two basis i.e. </tt><b>Primitive basis
and </b><b>Conventional basis </b>. 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. <br>
</div>
<div>For rhombohedral there is no suggestion given. <br>
</div>
<div>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.<br>
</div>
I have two choice in xcrysden:<br>
</div>
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.<br>
</div>
2. Conventional Brillouin zone: for this should i use the
conventional basis coordinate from the Bilbao server.<br>
<br>
</div>
Please give your suggestion for choosing the proper basis
coordinate of k-point for rhmbohedral lattice from Bilbao
server.<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sun, May 15, 2016 at 10:48 PM,
saurabh singh <span dir="ltr"><<a moz-do-not-send="true" href="mailto:saurabhiitmandi@gmail.com" target="_blank">saurabhiitmandi@gmail.com</a>></span>
wrote:<br>
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.8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear All Wien2k users,<br>
<br>
</div>
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:<br>
<br>
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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.<br>
<br>
</div>
2) Secondly, we took the hcp.klist file given in
wien2k SRC folder, which is as follows:<br>
GAMMA 0 0 0 40 2.0-0.5 1.5 Template
for hcp structure<br>
1 0 0 40 2.0<br>
2 0 0 40 2.0<br>
3 0 0 40 2.0<br>
4 0 0 40 2.0<br>
5 0 0 40 2.0<br>
6 0 0 40 2.0<br>
7 0 0 40 2.0<br>
8 0 0 40 2.0<br>
9 0 0 40 2.0<br>
SIGMA 10 0 0 40 2.0<br>
11 0 0 40 2.0<br>
12 0 0 40 2.0<br>
13 0 0 40 2.0<br>
14 0 0 40 2.0<br>
15 0 0 40 2.0<br>
16 0 0 40 2.0<br>
17 0 0 40 2.0<br>
18 0 0 40 2.0<br>
19 0 0 40 2.0<br>
M 20 0 0 40 2.0<br>
29 2 0 60 2.0<br>
28 4 0 60 2.0<br>
27 6 0 60 2.0<br>
26 8 0 60 2.0<br>
25 10 0 60 2.0<br>
24 12 0 60 2.0<br>
23 14 0 60 2.0<br>
22 16 0 60 2.0<br>
21 18 0 60 2.0<br>
K 20 20 0 60 2.0<br>
19 19 0 60 2.0<br>
18 18 0 60 2.0<br>
17 17 0 60 2.0<br>
16 16 0 60 2.0<br>
15 15 0 60 2.0<br>
14 14 0 60 2.0<br>
13 13 0 60 2.0<br>
12 12 0 60 2.0<br>
11 11 0 60 2.0<br>
LAMBDA10 10 0 60 2.0<br>
9 9 0 60 2.0<br>
8 8 0 60 2.0<br>
7 7 0 60 2.0<br>
6 6 0 60 2.0<br>
5 5 0 60 2.0<br>
4 4 0 60 2.0<br>
3 3 0 60 2.0<br>
2 2 0 60 2.0<br>
1 1 0 60 2.0<br>
GAMMA 0 0 0 60 2.0<br>
0 0 1 20 2.0<br>
0 0 2 20 2.0<br>
0 0 3 20 2.0<br>
0 0 4 20 2.0<br>
DELTA 0 0 5 20 2.0<br>
0 0 6 20 2.0<br>
0 0 7 20 2.0<br>
0 0 8 20 2.0<br>
0 0 9 20 2.0<br>
A 0 0 10 20 2.0<br>
END<br>
<br>
</div>
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.<br>
<br>
</div>
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. <br>
</div>
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