[Wien] STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs )

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Fri May 20 08:38:40 CEST 2011


  
Dear Prof.Blaha and Wien2k users, 
The supercell for K2UCl5 is attached. During init_lapw and lstart 
The following error comes
STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see  K2UCl5_SC.outputs )
Can you please suggest what I have to do for soling this problem
The idea is to have two inequivalent atoms of U (U1 and U2) so that I can
have different spins for U in case.inst 

Thanks and regards 
Suddhasattwa 
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