[Wien] ROTODEF error

[Stefaan Cottenier]

You should accept the changes which sgroup proposes, either by giving 
the appropriate answer during initialization, or by manually copying 
case.struct_sgroup to case.struct before initialization. sgroup detects 
symmetry in your unit cell, and constructs the appropriate structure 
file accordingly.

Stefaan


On 11/01/2013 12:03, zafar rasheed wrote:
> Dear All
>
> I am using WIEN2K version 9. I want to do some electronic mechanical
> calculations of ZnO (zinc blend phase) wit some other metallic defects
> using 4 Zinc atoms 2 O atoms and 2 S atoms. In this process I use P as
> lattice type and take Zn at 0.0 0.0 0.0       0.5 0.5 0.0      0.5 0.0
> 0.5     0.0 0.5 0.5
>                         O    0.25   0.25  0.25     0.75  0.75  0.25
>                         S    0.75   0.25   0.75     0.25  0.75  0.75
>
> But  it gives warning when we go at VIEWOUTPUTSGROUP and says that your
> lattice type changed which is not my required structure file. When I
> proceed with above  structure an error ROTDEF error occurs.
>
> May some body helps me to resolve this problem.
>
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
>
>
>
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