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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