ABINIT Discussion Forums

dear all

I have the following message when I try to make the initial projections as a Bloch phases

to interpolate band strcture with WANNIER90 in ABINIT

* mlwfovlp_proj: compute A_matrix of initial guess for wannier functions
processor 0 will compute k-point,spin= 1 1

mlwfovlp_radial.F90:155:BUG
Radial function r= 0
is not defined
Modify .win file

Action : contact ABINIT group.

.Delivered 13 WARNINGs and 3 COMMENTs to log file.

can anyone to help me how to define the Radial finction?

Kind regards.

Hi,
If this is still of help.
The radial function can be anything from 1 to 4
In the Wannier90 manual they explain the options from 1 to 3.
Option 4 is only implemented in ABINIT, it uses a Gaussian radial function. This is the fastest option.

The Wannier functions usually are not dependent on this choice..

Best
Tonatiuh