[Wien] Verifying if the ghostbands still exists or not (no error received).

[Peter Blaha]

Did you get ghostband (QTL-B) errors or warnings ?

Usually, if there are no errors nor warnings, it should be fine.

HOWEVER:  I saw in you case.in1 file:

WFFIL  EF=.43350132150076419604   (WFFIL, WFPRI, ENFIL, SUPWF)
   8.00     3   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)


Why the hell did you set MaX L to 3 ????

This is complete nonsense. Never touch the original value.

Am 13.03.2024 um 14:49 schrieb Pranjal Nandi:
> Dear Community,
> 
> Hello.
> 
> I was getting ghostbands error (version 21.1), so I changed the energy 
> levels as per the various past online threads and guidelines.
> 
> After changing the energy levels, I DID NOT receive any errors and the 
> calculations ran fine. However in the scf1, I see that in many cases 
> E(TOP) = -200. In my calculations of other samples, when I changed the 
> energy levels after getting ghostbands error, the E(TOP) value also changed.
> 
> Hence, I am worried if the results in this case are reliable or not? How 
> can I be sure that there are no ghostbands now (does no error = no 
> ghostbands?)
> 
> Requesting your kind guidance on the same.
> 
> Regards,
> 
> Pranjal
> 
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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