[Wien] ROTODEF error

2013-01-12 Thread Rakesh K. Tiwari
] ROTODEF error 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

[Wien] ROTODEF error

2013-01-11 Thread zafar rasheed
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

[Wien] ROTODEF error

2013-01-11 Thread 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