[Wien] Ghost band error

[Lyudmila Dobysheva]

22.04.2022 13:48, shamik chakrabarti wrote:
>                             I have tried to optimize an Al doped 
> structure with GGA. In the second iteration it complains about Ghost 
> band error appearing due to Al s orbital (l=0). By default the energy 
> parameter as set in case.in1c is 0.3 Ry for s orbital of Al. I have 
> checked the case.scf1 & case.scf2 & found that the energy parameter for 
> Al s is ~ - 0.29 Ry. Henceforth, I have modified the case.in1c and 
> replaced the energy parameter of Al s to - 0.3 Ry & the calculation is 
> running smoothly.  My question is, have I done the right?

nobody can answer you with certainty. You should verify this yourself, 
checking the results carefully and comparing them with the knowledge of 
others whenever possible.

Best wishes
-- 
Lyudmila Dobysheva
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