> El 16/5/2016, a las 8:50, saurabh singh <saurabhiitma...@gmail.com> escribió:
> 
> 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. 
> 
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**************************************************
J. Manuel Perez-Mato
Fac. Ciencia y Tecnologia,
Universidad del Pais Vasco, UPV
48080 BILBAO,
Spain

tel. +34 946012473
fax. +34 946013500
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