[Pw_forum] This is a supercell, fractional translation are disabled ?

[sonu kumar]

Dear All QE users,

While doing scf calculations on alpha O2 crystal, i got a massage :

Found symmetry operation: I + (  0.0000 -0.5000 -0.5000)
     This is a supercell, fractional translation are disabled

Although code correctly predicts the space group, is there something wrong
in
the input coordinates?

However, i checked the structure in Xcrysden, and found it to be correct
(i.e. correct bond
lengths, angles, distances between atoms).

Can anybody help me out?

Below is the part of input file:

#################################################################
&system
    ibrav = 12,
    celldm(1)=9.5860, celldm(2)=1.06271, celldm(3)=0.67699,
celldm(4)=-0.672625
    nat=4, ntyp=1,
    nbnd=12,
    ecutwfc=40,
    ecutrho=300,
 /

ATOMIC_SPECIES
 O    8.0000 O.pbe-van_ak.UPF

ATOMIC_POSITIONS (crystal)
O  0.171000  0.105000 0.000000
O -0.171000 -0.105000 0.000000
O  0.171000  0.605000 0.500000
O -0.171000  0.395000 0.500000
#################################################################


With Kind Regards,
Sonu Kumar

Phd Student
Physics Department
Indian Institute of Technology
Delhi-110016, India
web:-http://www.iitd.ac.in/
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