Update README.md

parent c83b08a3
...@@ -7,10 +7,11 @@ obtained as follows: ...@@ -7,10 +7,11 @@ obtained as follows:
3. The sample with a H atoms is energy optimized with lammps and 3. The sample with a H atoms is energy optimized with lammps and
tersoff potentials. tersoff potentials.
4. The obtained W-H sample is used to compute the DVs of: 4. The obtained W-H sample is used to compute the DVs of:
* bcc W atom * bcc W atom
* H atom in a tetrahedral instersitial site *
* W atom as first nearest neighbor to the H atom * H atom in a tetrahedral instersitial site
* W atom as second nearest neighbor to the H atom * 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 Attention need to be paid to the quip command line to compute the
DVs for the hydrogenated W sample DVs for the hydrogenated W sample
......
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