ERROR in wigner_seitz: error in finding Wigner-Seitz points

[trumanmiguel]

Hi Wannier90 developers,

I have the above error. At first, I encountered "error in finding Wigner-Seitz points" in the hamiltonian_wigner_seitz subroutine when running wannier90.x. I increased ws_search_size from 2 to 4 and it works.

When I tried to run postw90.x, I get the above error. For some reason, the error message and the vectors are not fully printed out when I tried running postw90.x again.

I have attached the *.win, *.wout, *.wpout and a data file which contains tot and mp_grid from the wigner_seitz subroutine.

TaAs.win.txt
TaAs.wout.txt
TaAs.wpout.txt
ws.txt

Can someone kindly tell me why I have this error?

Thanks.

Regards,
Truman

[giovannipizzi]

I think that in #216 the extension to ws_search_size was added here (and following lines):

wannier90/src/hamiltonian.F90

Line 548 in 27d01d5

do n1 = -ws_search_size(1)*mp_grid(1), ws_search_size(1)*mp_grid(1)

but we forgot to do it for at least this function in postw90 here:

wannier90/src/postw90/postw90_common.F90

Line 1426 in 5dda132

do n1 = -mp_grid(1), mp_grid(1)

I don't know if there are more functions - unfortunately the two functions look more or less copy-pasted, with some differences - in the long term we might want to try to unify them.

@gibertini @paulatz any feedback, or chance to make a PR to fix this? Or @trumanmiguel would you be able to apply the same changes as in #216 also to postw90/postw90_common.F90 and check if they work, and ideally then make a pull request?

Thanks!

[gibertini]

Thanks for reporting this!
Indeed @giovannipizzi is right and it should be sufficient to make the same changes as in #216 also in postw90/postw90_common.F90 (actually I thought I already did it at that time..apologies).
I will fix it as soon as possible. If instead @trumanmiguel is already working on this, please let me know so that we don't do the same thing twice.