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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
