[Wien] Reg: wannier function

[Elias Assmann]

On 07/10/2013 05:54 AM, Swetarekha Ram wrote:
> But my first few line of the case.outputkgen looks like
>
>    DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB=  0  0  0
>      SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX
> NR.  3   SYMMETRY MATRIX NR.  4
>          1    0    0              0    0    0              0    0
> 0              0    0    0
>          0    1    0              0    0    0              0    0
> 0              0    0    0
>          0    0    1              0    0    0              0    0
> 0              0    0    0

This means that you have only one symmetry (the identity).

> Did I miss something, such that it is effecting my band structure plots
> ? Because the SrVO3.outputkgen looks
>
>
> ortho=  T
>    R1 =   7.261300  0.000000  0.000000
>    R2 =   0.000000  7.261300  0.000000
>    R3 =   0.000000  0.000000  7.261300
>    DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB=  0  0  0
>    NUMBER OF POINT GROUP OPERATIONS =    2
>      SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX
> NR.  3   SYMMETRY MATRIX NR.  4
>          1    0    0             -1    0    0              0    0
> 0              0    0    0
>          0    1    0              0   -1    0              0    0
> 0              0    0    0
>          0    0    1              0    0   -1              0    0
> 0              0    0    0
>      SYMMETRY MATRIX NR.  1   SYMMETRY MATRIX NR.  2   SYMMETRY MATRIX
> NR.  3   SYMMETRY MATRIX NR.  4
>          1    0    0             -1    0    0              0    0
> 0              0    0    0
>          0    1    0              0   -1    0              0    0
> 0              0    0    0
>          0    0    1              0    0   -1              0    0
> 0              0    0    0

This also looks strange, because SVO should have 48 symmetries, not 2; 
also, normally only one “SYMMETRY MATRIX” line would be printed if there 
are no more than 4 symmetries.


	Elias