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.
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to