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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