[QE-users] BEEF: ensemble_energies keyword not recognised?

[Tom Demeyere]

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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