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wannier-developers / wannier90

Official repository of the Wannier90 code
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wann_main: problem computing schur form 1 #391

Closed coz1paj closed 9 months ago

coz1paj commented 2 years ago

Hello,

I am facing a problem in running the Anomalous Hall Conductivity calculation for the surface system. I am not exactly sure why this problem would arise. Is it something to do with the 'wannier90.eig' file? I have read the k-mesh can also be an issue, however, I receive the same error even on increasing the k-mesh density.

I get an error on running "wannier90.x wannier90.win". The complete error is: wann_main: problem computing schur form 1 Error on node 0: examine the output/error files for details Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

The input files are:

Would be really grateful for any help. wannier90.win.zip wannier90.eig.zip

Thanks

Best

stepan-tsirkin commented 2 years ago

@coz1paj , you are not specifying any projections (and so I guess you do not have any wannier90.amn file created). So, you are wannierizing all calculated bands starting random projections. In my experience, such approach, even if it converges, rarely produces good results.

coz1paj commented 2 years ago

@coz1paj , you are not specifying any projections (and so I guess you do not have any wannier90.amn file created). So, you are wannierizing all calculated bands starting random projections. In my experience, such approach, even if it converges, rarely produces good results.

Thank you so much for your quick response. Yes, the error went away! I am just getting very off values for AHC. I believe I need to optimize the parameters in order to get closer values.

Thank you once again!