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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