[Wien] case.klist_band for band structure calculation having R-3c spacegroup
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sun May 15 20:14:53 CEST 2016
You have to read the message from xcrysden more carefully: It says for
this SG the "labelling" of k-points (Gamma - X- R - ...) is not supported.
Otherwise it works, but you have to label the k-points yourself (eg. by
comparison with the BZ displayd in the Bilbao crystallographic server).
Both, 1) and 2) are wrong.
Am 15.05.2016 um 19:18 schrieb saurabh singh:
> 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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