27.11.2015 13:45, Abdul Jalil wrote:
SELECT - Error*
*'SELECT' - no energy limits found for atom 1 L= 0
'SELECT' - E-bottom -200.00000 E-top -200.00000 *
In what you have sent (or I have received), there are atoms at the same
positions:
> ATOM -1: X=0.33333000 Y=0.66667000 Z=0.42900000
> ATOM -2: X=0.33334000 Y=0.66667000 Z=0.42900000
and
> ATOM -3: X=0.66667000 Y=0.33333000 Z=0.57004000
> ATOM -4: X=0.66667000 Y=0.33334000 Z=0.57004000
How did you manage to initialize it all?
Best wishes
Lyudmila Dobysheva
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