Perform Wannier Projection with Parallelization

[davalenciah]

Hello Vasp staff,

I have a question about the vasp + wannier interface. I would like to do the wannierization for a large system I have observed that each projection band is computed in serial and I was wondering if it is possible to parallelize this part of the code. I checked the code and in line 532 of MLWF, you have a double for loop on the spinors and the number of bands. I was wondering if it is possible to do this loop in parallel?

NPROJ=0
! runs over all projector sites
spinor: DO ISPINOR=1,WDES%NRSPINORS
sites : DO ICNTR=1,num_bands_tot


Thanks,

[davalenciah]

Hello Vasp staff

Could you please reply to my post

Thanks

[admin]

Your question is beyond the scope of usual discussions in vasp forum.
The wannier code is parallelized, although the part of your interest is not.
If you believe this considerably improves the performance of the wannier code
try it.