[QE-users] Graphene - Relativistic Calculations - Getting Generic Error

[Paolo Giannozzi]

On 4/25/23 07:10, Matthew Trippy via users wrote:

> I am getting an error message:
> 
> Abort(1) on node 0 (rank 0 in comm 0): application called 
> MPI_Abort(MPI_COMM_WORLD, 1) - process 0

this is totally useless. You should look at what the code prints on output.

> so possibly there’s a problem with my input file?

two: one is

> C 12.0107 C.rel-pbesol-n-rrkus_psl.0.1.UPF

instead of the original PP file name 
"C.rel-pbesol-n-rrkjus_psl.0.1.UPF"; the other is that you have to 
specify "lspinorb=.true." and "noncolin=.true." because the PP is fully 
relativistic

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216