From 78a7a72605794dbde20aabb287a77d9af7c94ae3 Mon Sep 17 00:00:00 2001
From: "Michael F. Herbst" <info@michael-herbst.com>
Date: Thu, 28 Dec 2023 10:27:40 +0100
Subject: [PATCH 1/2] Consistently indicate n_bands_converge

---
 src/input_output.jl               | 3 ++-
 src/postprocess/band_structure.jl | 2 +-
 src/scf/newton.jl                 | 3 ++-
 3 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/input_output.jl b/src/input_output.jl
index 98619ac477..af60ad8b84 100644
--- a/src/input_output.jl
+++ b/src/input_output.jl
@@ -211,6 +211,7 @@ function band_data_to_dict!(dict, band_data::NamedTuple; save_ψ=false, save_ρ=
 
     n_bands = length(band_data.eigenvalues[1])
     dict["n_bands"] = n_bands  # n_spin_components and n_kpoints already stored
+    dict["n_bands_converge"] = band_data.n_bands_converge
 
     if !isnothing(band_data.εF)
         haskey(dict, "εF") && delete!(dict, "εF")
@@ -306,7 +307,7 @@ function scfres_to_dict!(dict, scfres::NamedTuple; save_ψ=true, save_ρ=true)
     band_data_to_dict!(dict, scfres; save_ψ)
 
     # These are either already done above or will be ignored or dealt with below.
-    special = (:ham, :basis, :energies, :stage,
+    special = (:ham, :basis, :energies, :stage, :n_bands_converge,
                :ρ, :ψ, :eigenvalues, :occupation, :εF, :diagonalization)
     propmap = Dict(:α => :damping_value, )  # compatibility mapping
     if mpi_master()
diff --git a/src/postprocess/band_structure.jl b/src/postprocess/band_structure.jl
index 279600fa10..af38acc84c 100644
--- a/src/postprocess/band_structure.jl
+++ b/src/postprocess/band_structure.jl
@@ -48,7 +48,7 @@ All kwargs not specified below are passed to [`diagonalize_all_kblocks`](@ref):
     #      types subtype. In a first version the ScfResult could just contain
     #      the currently used named tuple and forward all operations to it.
     (; basis=bs_basis, ψ=eigres.X, eigenvalues=eigres.λ, ρ, εF, occupation,
-     diagonalization=[eigres])
+     diagonalization=[eigres], n_bands_converge=n_bands)
 end
 
 """
diff --git a/src/scf/newton.jl b/src/scf/newton.jl
index 144599999d..6206b2d78c 100644
--- a/src/scf/newton.jl
+++ b/src/scf/newton.jl
@@ -150,7 +150,8 @@ function newton(basis::PlaneWaveBasis{T}, ψ0;
     # return results and call callback one last time with final state for clean
     # up
     info = (; ham=H, basis, energies, converged, ρ, eigenvalues, occupation, εF, n_iter, ψ,
-            stage=:finalize, algorithm="Newton", runtime_ns=time_ns() - start_ns)
+            stage=:finalize, algorithm="Newton", runtime_ns=time_ns() - start_ns,
+            n_bands_converge=n_bands)
     callback(info)
     info
 end

From 517861133ac1eeba001c97e47f884f134cfe6989 Mon Sep 17 00:00:00 2001
From: "Michael F. Herbst" <info@michael-herbst.com>
Date: Thu, 28 Dec 2023 10:38:17 +0100
Subject: [PATCH 2/2] Wannier fix

---
 src/external/wannier_shared.jl | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/external/wannier_shared.jl b/src/external/wannier_shared.jl
index 0aa90bf2bf..58c3ee1bc0 100644
--- a/src/external/wannier_shared.jl
+++ b/src/external/wannier_shared.jl
@@ -340,6 +340,10 @@ Shared file writing code for Wannier.jl and Wannier90.
     # TODO None of the routines consider spin at the moment
     @assert scfres.basis.model.spin_polarization in (:none, :spinless)
     @assert length(projections) == n_wannier
+    if n_bands > scfres.n_bands_converge
+        @warn("n_bands (=$n_bands) > scfres.n_bands_converge (=$(scfres.n_bands_converge)). " *
+              "This could make the wannierisation unclean. Reduce `n_bands` to prevent this.")
+    end
 
     # TODO Use band_data_to_dict to get this easily MPI compatible.