[Wien] case.klist_band for band structure calculation having R-3c spacegroup
saurabh singh
saurabhiitmandi at gmail.com
Mon May 16 08:50:32 CEST 2016
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 <saurabhiitmandi at 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.
>
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