From 22aa751de654dc21c3ea2e915bed5b85e7210569 Mon Sep 17 00:00:00 2001 From: SRG Balestra Date: Wed, 1 Sep 2021 15:50:00 +0200 Subject: [PATCH] Update README.md --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 318f91a..daa217a 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,6 @@ # FLAMA code: ( [F]orcefie[L]d [A]djust[M]ent [A]lgorithm ) + This code adjusts interatomic potentials from a reference database of atomic structures and their corresponding DFT energies. For the calculation of energies from atomic positions, it uses the GULP program via an interface. The adjustment of the potentials is done by means of a genetic algorithm. The code has been tested for the calculation of interatomic potentials of perovskites PbCs(Br,I,Cl)3. The calculation of the reference database of energies and geometries was calculated using the VASP code. The article can be found published in: