<div>I am attempting to simulate a H2O2 redox to O2 and H2O such as this</div>
<div>2 H2O2 --&gt; O2 + H2O</div>
<div>&nbsp;</div>
<div>I&#39;m not sure exactly what I&#39;m doing here. I&#39;m trying to apply example 17 (proton transfer)&nbsp;to&nbsp;another reaction so I can understand how this works. If you got a better reaction for me to learn on, I&#39;m all ears.
</div>
<div>&nbsp;</div>
<div>I tried a couple pseudo potentials for Oxygen. Here are parameters for Atomic species which I used</div>
<div><font size="2">ATOMIC_SPECIES</font></div>
<div>
<p>H 1.00794 HUSPBE.RRKJ3</p>
<p>O 15.9994 O.LDA.US.RRKJ3.UPF</p></div>
<div>Then I get this error when I run it.</div>
<div>Warning: card O&nbsp; 15.9994&nbsp; O.LDA.US.RRKJ3.UPF ignored</div>
<div>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&nbsp;&nbsp;&nbsp;&nbsp; from read_cards : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>&nbsp;&nbsp;&nbsp;&nbsp; wrong index in ATOMIC_POSITIONS<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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<div>&nbsp;&nbsp;&nbsp;&nbsp; stopping ...<font size="2"></font></div>