Update README.md

parent c83b08a3
......@@ -7,10 +7,11 @@ obtained as follows:
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:
* bcc W atom
* H atom in a tetrahedral instersitial site
* W atom as first nearest neighbor to the H atom
* W atom as second nearest neighbor to the H atom
* bcc W atom
*
* H atom in a tetrahedral instersitial site
* W atom as first nearest neighbor to the H atom
* W atom as second nearest neighbor to the H atom
Attention need to be paid to the quip command line to compute the
DVs for the hydrogenated W sample
......
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