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Fix/vasp energies #190

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merged 2 commits into from
Oct 31, 2023
Merged

Fix/vasp energies #190

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9d80cda
Convert energies to Ha (`get_fermi`, `readPROCAR`)
xamberl Oct 31, 2023
2dd7053
`readDOSCAR` energies in Ha
xamberl Oct 31, 2023
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10 changes: 5 additions & 5 deletions src/software/vasp.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -301,7 +301,7 @@
tdos_raw[:,n] = parse.(Float64, split(ln))
end
# Create DensityOfStates struct for total DOS
tdos = DensityOfStates(fermi, tdos_raw[1,:], tdos_raw[2,:], tdos_raw[3,:])
tdos = DensityOfStates(fermi*EV2HARTREE, tdos_raw[1,:].*EV2HARTREE, tdos_raw[2,:], tdos_raw[3,:])

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pdos = Vector{ProjectedDensityOfStates}(undef, nion)
if haspdos
# Loop through all the ions
Expand All @@ -318,7 +318,7 @@
pdos_raw[:,n] = parse.(Float64, split(ln))
end
# Add to the vector
pdos[i] = ProjectedDensityOfStates(fermi, pdos_raw[1,:], pdos_raw[2:end,:])
pdos[i] = ProjectedDensityOfStates(fermi.*EV2HARTREE, pdos_raw[1,:].*EV2HARTREE, pdos_raw[2:end,:])

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end
else
# Don't return a vector filled with a bunch of undefined objects...
Expand Down Expand Up @@ -389,7 +389,7 @@

# Returns a FatBands struct
return FatBands{3}(
energies,
energies .* EV2HARTREE,
projband,
phase
)
Expand All @@ -406,8 +406,8 @@
function get_fermi(io::IO)
readuntil(io, "E-fermi :")
ln = split(readline(io))
fermi = parse.(Float64, ln[1])
alphabeta = parse.(Float64, strip(ln[5],':'))
fermi = parse.(Float64, ln[1]) .* EV2HARTREE
alphabeta = parse.(Float64, strip(ln[5],':')) .* EV2HARTREE

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return (fermi = fermi, alphabeta = alphabeta)
end

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