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

2024-03-13 Thread Pranjal Nandi
Dear Peter, Thank you for the reply and spotting a blunder I was making. It was an error in QTL which got rectified (as I did not receive any new error or warning). Further I have two confusions 1) If I want to get the eloss data for a higher energy range (currently it finishes around 70-80

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

2024-03-13 Thread 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

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

2024-03-13 Thread 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