[QE-users] Nonexistent atom Error in routine read card

[Parvathy Parameswaran]

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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