[QE-users] (no subject)

[Pooja Vyas]

I want to calculate energy due to vacancy. I opened the following input
file in x-crysden.

&control
calculation = 'scf',
prefix = '9.1334'
tstress= .true.
tprnfor= .true.
outdir = '/home/user/cao.oct/'
pseudo_dir = '/home/user/cao.oct/pseudo/'
/
&system
ibrav = 2,
celldm(1) = 9.1334,
nat = 2,
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
Ca 0.0 0.0 0.0
O 0.50 0.50 0.50
K_POINTS (automatic)
11 11 11 1 1 1

when I opened this structure in x-crysden, it showed me around 27 atoms.
Now I planned to create one vacancy by removing an atom and included rest
all the atomic position in my input file and gave a run. But at that time I
faced an error.

Following are the atomic positions which I read from x-crysden
Ca 0.0 0.0 0.0
O 0.5 0.0 0.0
O 0.0 0.5 0.0
O 0.0 0.0 0.5
Ca 0.5 0.5 0.0
Ca 0.5 0.0 0.5
Ca 0.0 0.5 0.5
O 0.5 0.5 0.5
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

Out of all these positions only
Ca 0.0 0.0 0.0
O 0.5 0.5 0.5
are needed. rest are automatically ignored by quantum espresso. Then how do
I create vacancy?
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