[Pw_forum] Space Group not generating al atoms

[Amar Singh]

​Dear Friends,I am trying to use R3c space group for BaTiO3 with hexagonal unit cell. Space group R3C (no. 161) should generate 6 units of BaTiO3. While in QE, space group 161 is correctly generating 6 Ba and Ti, O atoms are also 6 in numbers, which should be 18. ​I also confirmed the positions of all atoms by another software and it is able to generate 18 O atoms along with 6 Ba & Ti for the given lattice positions. Would be thankful for any suggestion on that.Following the section of script I am using.     &system    celldm(1) = 10.578,    celldm(3) = 2.475,    nat =  3,    ntyp = 3,    ecutwfc = 40    space_group = 161ATOMIC_POSITIONS crystal_sgBa 0.00000 0.00000 0.26640 1 1 1Ti 0.00000 0.00000 0.01568 1 1 1O 0.1338 0.3363 0.08333 1 1 1thanks​AS
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