From 9d80cdaadbd0bede973ce3f8a74f359fe8141111 Mon Sep 17 00:00:00 2001 From: Amber Lim Date: Tue, 31 Oct 2023 12:07:31 -0500 Subject: [PATCH 1/2] Convert energies to Ha (`get_fermi`, `readPROCAR`) --- src/software/vasp.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/software/vasp.jl b/src/software/vasp.jl index 988e4b0c..c26b7c98 100644 --- a/src/software/vasp.jl +++ b/src/software/vasp.jl @@ -406,8 +406,8 @@ Reads a VASP OUTCAR file and returns the Fermi energy and alpha+beta value. 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 return (fermi = fermi, alphabeta = alphabeta) end From 2dd705339963dc3e1bf2f7e698b7a81ae44bfffc Mon Sep 17 00:00:00 2001 From: Amber Lim Date: Tue, 31 Oct 2023 12:10:39 -0500 Subject: [PATCH 2/2] `readDOSCAR` energies in Ha --- src/software/vasp.jl | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/software/vasp.jl b/src/software/vasp.jl index c26b7c98..1123dc61 100644 --- a/src/software/vasp.jl +++ b/src/software/vasp.jl @@ -301,7 +301,7 @@ function readDOSCAR(io::IO) 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,:]) pdos = Vector{ProjectedDensityOfStates}(undef, nion) if haspdos # Loop through all the ions @@ -318,7 +318,7 @@ function readDOSCAR(io::IO) 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,:]) end else # Don't return a vector filled with a bunch of undefined objects... @@ -389,7 +389,7 @@ function readPROCAR(io::IO) # Returns a FatBands struct return FatBands{3}( - energies, + energies .* EV2HARTREE, projband, phase )