My Community

Hello everyone,

I am currently computing Wannier functions with Wannier90 v 3.1 on top of vasp 5.4.4 for NdFeO3.
I manage to compute the wave functions and postprocess them with a kmesh of 5x5x5.
If I increase the kmesh to 10x10x10 I obtain the following error from wannier90:
..
Error reading wannier90.dn.mmn: 2 1 649 0 0 0 0
Exiting.......
Neighbour not found
..

As long as I understood from this thread (the only one that I could find on the topic)
https://www.vasp.at/forum/viewtopic.php ... und#p17242
this is an issue coming from VASP that may appear when SOC is included,
but I'm running collinear calculations, so no SOC.

I also tried the following:
-) change kmesh , 6x6x6, 7x7x7
-) using explicit kpoints list in KPOINTS
-) changing parallelization options (KPAR)
-) ISYM = -1 , ISYM=0

but non of these worked.

Finally I switched to wannier90 v 1.2 and it worked, but then wannier90 keep crashing with no error.
So, does anybody have any suggestion?

Thank you
Francesco Delodovici, PhD.

Could you share your input files: INCAR, POSCAR, KPOINTS, POTCAR?