From 99292e4c12f1e95f180eef49324b65e29b0277a3 Mon Sep 17 00:00:00 2001 From: Francisco Javier Dominguez Gutierrez Date: Thu, 20 Feb 2020 15:44:47 +0100 Subject: [PATCH] Add new file --- sample/input/descriptor_vectors/H-W/README.txt | 13 +++++++++++++ 1 file changed, 13 insertions(+) create mode 100644 sample/input/descriptor_vectors/H-W/README.txt diff --git a/sample/input/descriptor_vectors/H-W/README.txt b/sample/input/descriptor_vectors/H-W/README.txt new file mode 100644 index 0000000..621ae76 --- /dev/null +++ b/sample/input/descriptor_vectors/H-W/README.txt @@ -0,0 +1,13 @@ +The geometry of a hydrogen atom in an interstitial site in a W sample was +obtained as follows: +1.- A pristine W sample based in a bcc unit cell is build and energy + optimized by using lammps with the tersoff potentials. +2. Then a H atom was inserted in a tetrahedral site into the + optimized W sample. +3.- The sample with a H atoms is energy optimized with lammps and + tersoff potentials. +4.- The obtained W-H sample is used to compute the DVs of: + a) bcc W atom + b) H atom in a tetrahedral instersitial site + c) W atom as first nearest neighbor to the H atom + d) W atom as second nearest neighbor to the H atom \ No newline at end of file -- GitLab