Error while executing the example "TB2J with Wannier90"

[rajeshatiitm]

Dear XU,

I was executing the example code (SrMnO3) as explained here https://tb2j.readthedocs.io/en/latest/src/wannier.html

I am getting an error which I couldn't figure out.
_---------------------------------------------------------------

Calculation of overlap and call to wannier90 library
to obtain maximally localized wannier functions

• abinito_w90_up.win and abinito_w90_down.win
  are mandatory secondary input
• abinito_w90_up.wout and abinito_w90_down.wout
  are the output for the library
• abinito_w90random_up.amn and abinito_w90random_down.amn
  contain random projections
• abinito_w90_up.amn and abinito_w90_down.amn
  contain projections
• abinito_w90_up.mmn and abinito_w90_down.mmn
  contain the overlap
• abinito_w90_up.eig and abinito_w90_down.eig
  contain the eigenvalues

---

mlwfovlp: you should give k-point in the full brillouin zone
with explicit k-points (or kptopt=3) and istwfk 1

mlwfovlp: you should give k-point in the full brillouin zone
with explicit k-points (or kptopt=3) and istwfk 1

** mlwfovlp_setup: call wannier90 library subroutine wannier_setup
Unrecognised keyword(s) in input file, see also output file
Error on node 0: examine the output/error files for details

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them._

I am using ABINIT v8.10.3 and the Wannier v2.0.1.1 which was installed from abinit fallbacks.

I have used the exact same input file in the SrMnO3 folder, did not change any thing. kptopt has been set to 3 and istwfk set to 64*1

Any help please?

[mailhexu]

Hi,
This is actually in the documented:
https://tb2j.readthedocs.io/en/latest/src/wannier.html

In the Wannier90 ".win" file:

write the postitions of WF

write_xyz = true

write the WF Hamiltonian (Note for W90 version<2.1, it is hr_plot)

write_hr = true

There are some changes of the keywords in Wannier90 version 2.1. And the example is for the new version by default.

You can either update Abinit/Wannier90 to new version (which is highly recommended as there are a lot of new features and bug fixes in Abinit and Wannier during the years), or change write_hr to hr_plot.

Best regards,
HeXu