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- From: lan haiping <lanhaiping@gmail.com>
- To: forum@abinit.org
- Subject: [abinit-forum] Question on ecutwfn and ecuteps
- Date: Mon, 16 Mar 2009 09:13:30 +0800
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Dear All,
I did several tests on GW calculations with plasom-pole approximation.
I have a question about parameters ecutwfn and ecuteps for screening and self-energy calculations.
In GW tutotrial, it describes that ecutwfn controls over the number of plane waves for $\chi_0^{KS}$, and ecuteps controns the dimension of
$chi_0^{KS}$. When we write the $\chi_0$ explicitely,
\begin{eqnarray}
\chi_{0GG'}(q,\omega)=\frac{2}{N_k\Omega}\sum_{k}\sum_{j\le N_v}\sum_{N_v<i\le N_b}M_{kij}(q+G)M^*_{kij}(q+G') \times[\frac{1}{\omega-(\epsilon_{kj}-\epsilon_{k-qi})-i\eta}-\frac{1}{\omega-(\epsilon_{k-qi}-\epsilon_{kj})+i\eta}]
\end{eqnarray}
where M_{kij} is the strength of oscillator defined as
\begin{equation}
M_{kij}(q+G)=<k-qi|e^{-i(q+G)r}|kj>
\end{equation}
Since the state |kj> is the KS eigenstate,
we can obviously have that ecuteps controls the dimension of
$G\times G$ for $\chi_0$ in reciprocal space.
My question is what does ecutwfn account for $\chi_0$ ? From the equation for $\chi_0$ i donot find any extra parameters to reach final result. This setting really makes me confusion, any hints and comments are appreciated.
Regards,
Hai-Ping
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn
- [abinit-forum] Question on ecutwfn and ecuteps, lan haiping, 03/16/2009
- Re: [abinit-forum] Question on ecutwfn and ecuteps, Matteo Giantomassi, 03/17/2009
- Re: [abinit-forum] Question on ecutwfn and ecuteps, lan haiping, 03/18/2009
- Re: [abinit-forum] Question on ecutwfn and ecuteps, Matteo Giantomassi, 03/17/2009
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