# Performing a convergence study

This example shows how to perform a convergence study to find an appropriate discretisation parameters for the Brillouin zone (`kgrid`

) and kinetic energy cutoff (`Ecut`

), such that the simulation results are converged to a desired accuracy tolerance.

Such a convergence study is generally performed by starting with a reasonable base line value for `kgrid`

and `Ecut`

and then increasing these parameters (i.e. using finer discretisations) until a desired property (such as the energy) changes less than the tolerance.

This procedure must be performed for each discretisation parameter. Beyond the `Ecut`

and the `kgrid`

also convergence in the smearing temperature or other numerical parameters should be checked. For simplicity we will neglect this aspect in this example and concentrate on `Ecut`

and `kgrid`

. Moreover we will restrict ourselves to using the same number of $k$-points in each dimension of the Brillouin zone.

As the objective of this study we consider bulk platinum. For running the SCF conveniently we define a function:

```
using DFTK
using LinearAlgebra
using Statistics
function run_scf(; a=5.0, Ecut, nkpt, tol)
atoms = [ElementPsp(:Pt, psp = load_psp("hgh/lda/Pt-q10"))]
position = [zeros(3)]
lattice = a * Matrix(I, 3, 3)
model = model_LDA(lattice, atoms, position; temperature=1e-2)
basis = PlaneWaveBasis(model; Ecut, kgrid=(nkpt, nkpt, nkpt))
println("nkpt = $nkpt Ecut = $Ecut")
self_consistent_field(basis; is_converged=DFTK.ScfConvergenceEnergy(tol))
end;
```

Moreover we define some parameters. To make the calculations run fast for the automatic generation of this documentation we target only a convergence to 1e-2. In practice smaller tolerances (and thus larger upper bounds for `nkpts`

and `Ecuts`

are likely needed.

```
tol = 1e-2 # Tolerance to which we target to converge
nkpts = 1:7 # K-point range checked for convergence
Ecuts = 10:2:24; # Energy cutoff range checked for convergence
```

As the first step we converge in the number of $k$-points employed in each dimension of the Brillouin zone …

```
function converge_kgrid(nkpts; Ecut, tol)
energies = [run_scf(; nkpt, tol=tol/10, Ecut).energies.total for nkpt in nkpts]
errors = abs.(energies[1:end-1] .- energies[end])
iconv = findfirst(errors .< tol)
(; nkpts=nkpts[1:end-1], errors, nkpt_conv=nkpts[iconv])
end
result = converge_kgrid(nkpts; Ecut=mean(Ecuts), tol)
nkpt_conv = result.nkpt_conv
```

`5`

… and plot the obtained convergence:

```
using Plots
plot(result.nkpts, result.errors, dpi=300, lw=3, m=:o, yaxis=:log,
xlabel="k-grid", ylabel="energy absolute error")
```

We continue to do the convergence in Ecut using the suggested $k$-point grid.

```
function converge_Ecut(Ecuts; nkpt, tol)
energies = [run_scf(; nkpt, tol=tol/100, Ecut).energies.total for Ecut in Ecuts]
errors = abs.(energies[1:end-1] .- energies[end])
iconv = findfirst(errors .< tol)
(; Ecuts=Ecuts[1:end-1], errors, Ecut_conv=Ecuts[iconv])
end
result = converge_Ecut(Ecuts; nkpt=nkpt_conv, tol)
Ecut_conv = result.Ecut_conv
```

`18`

… and plot it:

```
plot(result.Ecuts, result.errors, dpi=300, lw=3, m=:o, yaxis=:log,
xlabel="Ecut", ylabel="energy absolute error")
```

## A more realistic example.

Repeating the above exercise for more realistic settings, namely …

```
tol = 1e-4 # Tolerance to which we target to converge
nkpts = 1:20 # K-point range checked for convergence
Ecuts = 20:1:50;
```

…one obtains the following two plots for the convergence in `kpoints`

and `Ecut`

.