Dear QE users,
I tried to perform a beef-vdw calculation with ensemble_energies = .true. just
to get:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_namelists (1):
bad line in namelist &system: " ensemble_energies = .true." (error
could be in the previous line)
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Looking at the code it seems that the only way to do it is to specify
calculation = ‘ensemble’
Is this the intended behaviour? (QE 7.1)
Best regards,
-----------------------------------------
Tom Demeyere MSc
PhD student
Skylaris Research Group
School of Chemistry, University of Southampton
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