diff --git a/README.md b/README.md index 2f7e090124..9dcea1b621 100644 --- a/README.md +++ b/README.md @@ -38,6 +38,8 @@ interdisciplinary collaboration in solid-state research. In only around 10k lines of code DFTK already has a [sizeable set of features](https://docs.dftk.org/stable/features/) including GPU support or parallelisation using MPI. +We agree well with more established packages, +as shown on the [recent verification dataset by Bosoni et. al](https://acwf-verification.materialscloud.org/). Our performance is of the same order of magnitude as more established packages and systems up to 1000 electrons can be routinely treated. diff --git a/docs/src/features.md b/docs/src/features.md index caacc400d3..15c5ff77a3 100644 --- a/docs/src/features.md +++ b/docs/src/features.md @@ -4,6 +4,9 @@ The following lists the functionality of DFTK achieved in **less than 10 000 lines** of code. Our code has a performance comparable to standard DFT codes and runs out of the box on Linux, Windows and macOS, see [Installation](@ref). +DFTK agrees very well with standard codes, +see [the recent verification dataset by Bosoni and others](https://acwf-verification.materialscloud.org/) +on unary compounds and oxides cross the periodic table. ## Standard methods and models - Any DFT exchange-correlation functional from the [libxc](https://libxc.gitlab.io/) library diff --git a/docs/src/index.md b/docs/src/index.md index c19ca597fc..7f38d2c539 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -14,7 +14,9 @@ Our performance is of the same order of magnitude as much larger production codes such as [Abinit](https://www.abinit.org/), [Quantum Espresso](http://quantum-espresso.org/) and [VASP](https://www.vasp.at/). -DFTK's source code is [publicly available on github](https://dftk.org). +We obtain results comparable to these codes on +[the recent verification dataset by Bosoni and others](https://acwf-verification.materialscloud.org/). +DFTK's source code is [publicly available on GitHub](https://dftk.org). Found a bug, missing a feature? Look for an open issue or [create a new one](https://github.com/JuliaMolSim/DFTK.jl/issues). diff --git a/examples/pseudopotentials.jl b/examples/pseudopotentials.jl index 3f3be91f54..f94564c9dc 100644 --- a/examples/pseudopotentials.jl +++ b/examples/pseudopotentials.jl @@ -32,6 +32,12 @@ # [PseudoDojo](http://www.pseudo-dojo.org/). # Then, we will compare the bandstructure at the converged parameters calculated # using the two PSPs. +# +# While pseudopotentials are standard, note that they remain an approximation. +# A comparison of results obtained with different codes and pseudopotentials +# — including DFTK with the PseudoDojo pseudopotentials — +# against reference full-potential calculations +# is available on https://acwf-verification.materialscloud.org/. using AtomsBuilder using DFTK