Update README.txt

parent c74adc50
......@@ -16,7 +16,7 @@ Attention need to be paid to the quip command line to compute the
DVs for the hydrogenated W sample
The command line is:
quip atoms_filename=interstitial_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}"
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
......
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