Dear QE Community, I am a beginner with QE and am trying to run a simple SCF calculation for graphene. Below are two input files created for the same:
&CONTROL calculation='scf' prefix='G' pseudo_dir='/cephyr/users/parpar/Vera/Example1-Graphene/C-PP' / &SYSTEM ibrav=4 a=2.4623 c=10.0 nat=2 ntyp=1 ecutwfc=20.0 ecutrho=200.0 / &ELECTRONS conv_thr=1.0d-6 / ATOMIC_SPECIES C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal C 0.3333 0.6666 0.5000 C 0.6666 0.3333 0.5000 K_POINTS automatic 12 12 1 0 0 0 AND &CONTROL calculation='scf' prefix='G' pseudo_dir='/cephyr/users/parpar/Vera/Example1-Graphene/C-PP' / &SYSTEM ibrav=4 a=2.4623 c=10.0 nat=2 ntyp=1 ecutwfc=20.0 ecutrho=200.0 / &ELECTRONS conv_thr=1.0d-6 / ATOMIC_SPECIES C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS cystal C 0.3333 0.6666 0.5000 C 0.6666 0.3333 0.5000 K_POINTS automatic 12 12 1 0 0 0 end of input. In both cases, the output error is Error in routine read_cards (1): species C in ATOMIC_POSITIONS is nonexistent I presume this is a simple syntax issue, however I am not able to fix it. Any help would be greatly appreciated. Best, Parvathy, PhD Chalmers University of Technology
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