README.txt 669 Bytes
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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