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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