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
Thank you , Mr. Nishihara
It may be a bug.
It seems number of bands is too small for non-colinear spin.
I will fix it in the future.
For the present, please set #band to be twice.
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.
And to add when i wanted to calculate DOS error message was " internal error : can't bracket Ef"
certainly it's a Fermi level error. I had used degauss .01 and 10 10 10 k-point in DOS calculation.