Dear Mr. Nishihara
I want to calculate spin-orbit effects on the bandstructures of GaN.
But Here is this :
I have used US pseudopotentials:
1.Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF
2.In.rel-pbe-dn-rrkjus_psl.0.2.2.UPF
And Spin-orbit settings in BURAI is as below:
And the band-structure I got is as below :
I have tried to understand for hours what happened here. Could you please take a look here?
For spin-orbit coupling I have Followed the example07 of Pw package of quantum espresso
In the DOS calculation following error ocurred :
Error in nscf calculation was: ethr = 2.78E-09, avg # of iterations = 22.3 Message from routine efermit: internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine tetra_weights (1): bad Fermi energy %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them.