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

[Matthew Trippy]

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 happens when I try to run the full graphene file, as well as a single carbon atom, so possibly there’s a problem with my input file? My input file (graphene.in) is as follows (I commented out the pseudo_dir and just put a copy of C.rel-pbesol-n-rrkus_psl.0.1.UPF in the directory I’m running from):

&control
  calculation='scf'
  prefix='graphene'
  outdir='./tmp'
!  pseudo_dir='/work/fqy302/pseudos'
  verbosity='high'
/
&system
  ibrav=4
  celldm(1)=4.663
  celldm(3)=20.0
  nat=2
  ntyp=1
  ecutwfc=40.0
  ecutrho=320.0
  occupations='smearing'
  smearing='gaussian'
  degauss=0.02
/
&electrons
  conv_thr=1.0d-8
  mixing_beta=0.7
/
ATOMIC_SPECIES
C 12.0107 C.rel-pbesol-n-rrkus_psl.0.1.UPF
ATOMIC_POSITIONS (angstrom)
C 1.2124 0.7000 3.54
C 0.0000 1.4000 3.54
C -1.2124 0.7000 3.54
C -1.2124 -0.7000 3.54
C 0.0000 -1.4000 3.54
C 1.2124 -0.7000 3.54
C 3.7124 0.7100 3.54
C 2.5000 1.4000 3.54
C 2.5000 -1.4000 3.54
C 3.7124 -0.7100 3.54
C 0.0000 2.8000 3.54
C 2.5000 2.8000 3.54
C 1.2124 3.500 3.54
K_POINTS (automatic)
6 6 1 0 0 0



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