[Wien] *WARNING ** TOTAL ENERGY IN RY

[Stefaan Cottenier]

>   After the SCF calculation has been finished, the warning   
> information occured at the end of case.scf file:
>   *WARNING ** TOTAL ENERGY IN RY
>   I don't know where is error.

This is a reminder that you should grep for the :WAR label to see the  
problem that has occurred (most likely your RKMAX was reduced due to  
NMATMAX being too low, or an integration was done with a too large  
error).

Stefaan


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