Charged interstitial atom
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12:53:35 AM PDT - Fri, Jun 26th 2015
Hello!
I want to calculate charged interstitial atom(Oi) in my cluster.
INPUT
I found keywords "set atomscf:z -1" and "set atomscf:list_z Oi", but can't understand how to use them properly.
Can you please help me to make proper input.