ABINIT Discussion Forums

When I try running the first Wannier90 tutorial in parallel mode, I do not get any .xsf files as output and the following line is the abinit output:

WARNING: mlwfovlp: calling to wannier90
cannot be done in parallel
We will skip this call.
Afterwards you can run wannier90 in standalone mode.

However when I try to run wannier90 in standalone mode as a post-processing step, it complains that a lot of information is missing from wannier90.win. Should there be information written to this file, so that I can immediately run wannier90 after the parallel abinit run is complete?

Thanks,
Tim

Hi Tim,

I ran into the same problem. The easier way out is to run ABINIT serially for both datasets (I'm using 6.0.2). Then the xsf files get printed.
The other way is to run wannier90 in standalone mode. But you need to specify the lattice parameters, K-grid, and convergence criterion in the wannier90.win (The user's guide at wannier.org gives details) . This I have not tried.

Hope this helps,

Vahid

Vahid Askarpour
Physics Department
Dalhousie University
Halifax, Canada