[Wien] problem with "isolated band" in super cell calculation

[Stefaan Cottenier]

> But when calculating the super cell:
> 1 I got message "> energy in SCF NOT CONVERGED "in .dayfile.  
>   
That only means that the maximum number of iterations you specified was 
reached, without meeting your energy convergence criterium. If the 
calculations was converging, just continue.
> 2 I reduced the K points from 20 to 10. the SCF converged but the DOS of atoms shows isolated bands instead of a continuous spectrum. It is just like the XRD pattern of a single crystal.
>   
Could you successfully obtain a DOS for a smaller test case, and did you 
repeat exactly this procedure? If so, then perhaps you have not enough 
k-points for a good DOS.

Stefaan


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