Number of electrons in my previous calculations was 86 in scf file as well as in .in2 file. But now the number of electrons have been increased to 98?

01 July 2024 1 2K Report

Will this affect properties such as band and DOS? If yes, then how can I fix this? This calculation has been done in WIEN2K.

Padmaja Patnaik

Change in number of electrons can occur if u have changed the pseudopotentials used.

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