[Wien] case.klist_band for band structure calculation having R-3c spacegroup
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon May 16 11:44:40 CEST 2016
Checkout the pictures of the space group in the 2 settings. It should be
pretty clear.
Am 16.05.2016 um 08:50 schrieb saurabh singh:
> 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 <mailto: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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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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