diff --git a/src/qe/fileio.jl b/src/qe/fileio.jl index 49b51e32..34ce4bfb 100644 --- a/src/qe/fileio.jl +++ b/src/qe/fileio.jl @@ -20,9 +20,10 @@ Possible keys: - `:total_force` - `:colin_mag_moments` - `:bands` + - `:estimated_accuracy` """ function read_qe_output(filename::String, T=Float64) - out = Dict{Symbol,Any}() + out = Dict{Symbol,Any}(:estimated_accuracy => T[]) open(filename, "r") do f prefac_k = nothing k_eigvals = Array{Array{T,1},1}() @@ -88,7 +89,6 @@ function read_qe_output(filename::String, T=Float64) warn("File ended unexpectedly, returning what info has been gathered so far.") return out break - #vcrel outputs elseif contains(line, "Begin final coordinates") line = readline(f) @@ -127,6 +127,8 @@ function read_qe_output(filename::String, T=Float64) push!(out[key], parse(split(line)[6])) line = readline(f) end + elseif contains(line, "estimated scf accuracy") + push!(out[:estimated_accuracy], parse(split(line)[end-1])) end end