Update README.md

parent 2e6c1b92
......@@ -20,6 +20,7 @@ The command line is:
quip atoms_filename=H_W_geometry.xyz descriptor_str="soap cutoff=3.0 l_max=4 n_max=4 atom_sigma=0.5 n_Z=2 Z={74 1} n_species=2 species_Z={74 1}"
where:
n_Z=2 is defined for 2 species in the material sample, this value can be changed
for material with more than 2 species.
Z={74 1} this parameter is defined according to the charge of the species, here
......
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