[Wien] Error in the first cycle of La

[Lyudmila Dobysheva]

02.10.2015 15:19, shamik chakrabarti wrote:
> Error in LAPW1
>   'SELECT' - no energy limits found for atom   1  L= 0
>   'SELECT' - E-bottom -200.00000   E-top   -2.46455
> I am sending also the struct file herewith this mail.

The struct file that you sent does not pass even nn program.
There are triple atoms:
ATOM  -2: X=0.33330000 Y=0.66670000 Z=0.25000000
       -2: X=0.33340000 Y=0.66670000 Z=0.25000000
       -2: X=0.33330000 Y=0.66660000 Z=0.25000000

       -2: X=0.66670000 Y=0.33330000 Z=0.75000000
       -2: X=0.66660000 Y=0.33330000 Z=0.75000000
       -2: X=0.66670000 Y=0.33340000 Z=0.75000000

By the way, do pay attention to the rounding error (.33330000 should be 
.33333333 and .66670000 -> 66666667)

Best wishes
   Lyudmila Dobysheva
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