[Wien] error in volumn optimization for TiC

[Lyudmila Dobysheva]

01.06.2013 16:10, wasim raja Mondal wrote:
>                  I doing volumn optimization example for TiC as you
> told. But I am getting the following error:
> DSTART ENDS
> clmextrapol_lapw has generated a new test5.clmsum
>   LAPW0 END
> NN - Error
>>   stop error
> ERROR status in test5_vol_-10.0

Almost certainly that you had conducted first stages of volume 
optimization, that is vol___0.0, vol__-5.0, vol___5.0 or the like. And 
when you had come to a smaller volume you have received the error which 
means that atomic spheres start overlapping. To make calculation at this 
volume you need to decrease the radii.
(There should be a total-energy jump after this procedure, so the 
volume-energy curve should have a kink at this volume).

Best regards
   Lyudmila Dobysheva
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