[Smeagol-discuss] Fe leads calculation problem

[Ivan Rungger]

Hello Yunkun,

  the error is due to the fact that your leads unit cell is too short 
along z, because you have overlap to the second-nearest neighbors cell 
along z:
> BulkTransport ERROR:
> Overlap to second nearest slabs:    2
> Increase the size of the unit cell along z.
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
In this case you have to double the unit cell along z, then it should be 
OK.

Cheers,

Ivan