External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)
Moderators: ebousquet, bxu
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Chem
- Posts: 17
- Joined: Thu May 24, 2012 12:17 pm
Post
by Chem » Wed Jul 24, 2013 3:47 pm
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.
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rangel
- Posts: 45
- Joined: Tue Aug 18, 2009 9:50 pm
Post
by rangel » Fri Nov 01, 2013 9:07 pm
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
Tonatiuh Rangel