diff --git a/src/ConvergenceTestWorkflow/actions.jl b/src/ConvergenceTestWorkflow/actions.jl index 2b38fa2..ed7393f 100644 --- a/src/ConvergenceTestWorkflow/actions.jl +++ b/src/ConvergenceTestWorkflow/actions.jl @@ -19,7 +19,7 @@ function (::ExtractData)(file) preamble = tryparse(Preamble, str) energies = collect(eachconvergedenergy(str)) if !isnothing(preamble) && !isempty(energies) - return preamble.ecutwfc * u"Ry" => last(energies) * u"Ry" # volume, energy + return preamble.ecutwfc * u"Ry" => last(energies).total * u"Ry" # volume, energy else throw(DataExtractionFailed("no data found in file $file.")) end