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> 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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