ABINIT Discussion Forums

I need the plane wave coefficients of the ground state Bloch wave functions. That is,

psi_k(r) = u_k(r) exp(ik.r) where u_k(r) is the periodic part of the Bloch function psk_k(r)
and u_k(r) = sum_G c(G) exp(iG.r) in which G are reciprocal vectors.

What I need are the coefficients c(G).

As I know, DFT methods based on planewave+pseudopentials (or PAW) give out directly the pseudo wavefunctions (PSWF) in stead of the real wave functions. Therefore, I want to know what stored in WFK file is the coefficients c(G) for "pseudo wavefunctions" or "all-electron wavefunctions (AEWF)". If the data in WFK is c(G) for real wavefunctions, then I just need to read them out. But if the data in WFK is c(G) for pseudo wavefunctions, how can I get the real function coefficients?

BTW: Is there a tool to read out the data in WFK file?

I have konwn that, wavefunctions stored in WFK file is the PSWF.

If AEWF is wanted, "pawptrwf 1" should be used and then a xxxx_AE_WFK-etsf.nc file will be generated which is the AEWF. It should be noted that this AEWF is real space functions and can be read by NetCDF libs.

However, pawprtwf can not work with "pawspnorb 1" now.