hi:
I calculated the ionization potential(Ip) of cnt.All the cnt are infinite tubes.Ionization potential is defined as the energy difference between a system with a +1 charge and the original system with zero charge.namely Ip=E(+e)-E(zero charge),
1)so in INCAR I set NELECT=default-1 when calculated E(+e).However,the Ip were small than reference.I don't know the reason.
2)when I increased the vacuum gap from 9A to 13A,the Ip also increased and close to the value of the reference.
How to get ionization potential?
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baoailin
How to get ionization potential?
Last edited by baoailin on Wed Feb 28, 2007 11:52 am, edited 1 time in total.
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support_vasp
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Re: How to get ionization potential?
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