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sample/input/descriptor_vectors/H-W/README.txt

+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
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