ABINIT Discussion Forums

Dear all,

I have been requested by a reviewer to provide either the Bloch wave functions or the valence radial density. Just to be sure, do i obtain these terms from a pseudopotential generator or is there a way to obtain these terms from abinit. Thanks.

It's not perfectly clear to me what you want to compute.

You can use abinit and the cut3d post-processing tool to export the Bloch states and the crystalline density
obtained at the end of the SCF cycle in a format that can be read by visualization software such as Vesta Xcrysden etc.
This will allow you to analyse the behaviour of the electrons in a perfect infinite crystalline (Block states).
In this case the data is given on a real space mesh sampling the crystalline unit cell and it does not have necessarily
spherical symmetry unless you are simulating an isolated atom in a big box.
In principle, one can perform a spherical average of the density/wavefunction around a particular site to obtain the radial componentS
but I don't think this is implemented in cut3d

If your goal is to study the valence radial density of the isolated pseudo atom, you can use the pseudopotential generator
but you need the input file used to generate it. Pseudopotential generators deal with isolated atoms and
employ spherical symmetry to express the wavefunctions in terms of a radial function times a spherical harmonics.
Several generators plot the valence radial density at the end of the run.