Following is my input file. I obtained the atomic position using X-CrysDen.
But when I run the file it shows me an error message.
Input file:
&control
calculation = 'scf',
prefix = '9.1334'
tstress= .true.
tprnfor= .true.
outdir = '/home/userpooja/cao.oct/'
pseudo_dir = '/home/userpooja/cao.oct/pseudo/'
/
&system
ibrav = 2,
celldm(1) = 9.1334,
nat = 27,
ntyp = 2,
ecutwfc = 100,
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ca 40.078 Ca.pbe-nsp-van.UPF
O 15.999 O.pbe-van_ak.UPF
ATOMIC_POSITIONS (alat)
Ca 0.5 0.5 0.0
Ca 0.0 0.0 0.0
Ca 0.5 0.0 0.5
Ca 0.0 0.5 0.5
O 0.0 0.0 0.5
O 0.5 0.5 0.5
O 0.0 0.5 0.0
O 0.5 0.0 0.0
Ca 0.5 0.5 1.0
Ca 0.0 0.0 1.0
O 0.0 0.5 1.0
O 0.5 0.0 1.0
Ca 0.0 1.0 0.0
Ca 0.5 1.0 0.5
O 0.0 1.0 0.5
O 0.5 1.0 0.0
Ca 0.0 1.0 1.0
O 0.5 1.0 1.0
Ca 1.0 0.0 0.0
Ca 1.0 0.5 0.5
O 1.0 0.0 0.5
O 1.0 0.5 0.0
Ca 1.0 0.0 1.0
O 1.0 0.5 1.0
Ca 1.0 1.0 0.0
O 1.0 1.0 0.5
Ca 1.0 1.0 1.0
K_POINTS (automatic)
11 11 11 1 1 1
Error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 17
from check_atoms : error # 1
atoms # 1 and # 2 differ by lattice vector (-1, 1, 0) in crystal
axis
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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