Dear all, I am working with Bi2Se3 compound and I am performing slab calculation. three quantum layer calculations using 6.0 version gives the desired result while performing scf calculations. Whereas the same calculation(Same input file and same UPF) in version 6.7max is not converging. On opening the output file , I found that the Harris Foulkes estimate is not displayed and scf accuracy was very large. Kindly help me to understand where is the problem. with thanks, Singaravelan Research Scholar University of Madras.
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