Page 1 of 1
Normalization of the real-space wave function
Posted: Tue Apr 07, 2015 11:08 am
by freude
I have computed a real-space wave function for a crystalline semiconductor using PAW method. How are the stored in nc-file wave functions normalized by default (the maximal amplitude is about identity)?
Re: Normalization of the real-space wave function
Posted: Mon May 04, 2015 1:35 pm
by jzwanzig
In PAW, norm-conservation of the wavefunctions is relaxed, so <psi|psi> is computed with the overlap operator S as <psi|psi> = <\tilde{psi}|S|\tilde{psi}> where |\tilde{psi}> are being computed by abinit. Note that also to get the physical density out for plotting in PAW, you need to use prtden 2 or prtden 3 (see the documentation for this).