an><span class="p">(</span><span class="mf">0.02</span><span class="p">,</span> <span class="s1">&#39;angstrom&#39;</span><span class="p">)</span>
<span class="n">rmax</span> <span class="o">=</span> <span class="n">uc</span><span class="o">.</span><span class="n">set_in_units</span><span class="p">(</span><span class="mf">6.0</span><span class="p">,</span> <span class="s1">&#39;angstrom&#39;</span><span class="p">)</span>
<span class="n">rsteps</span> <span class="o">=</span> <span class="mi">300</span>
</