[Pw_forum] Space Group Issue

[Amar Singh]

Thanks for the suggestion Paolo Giannozzi. ​Removing ibrav working fine partially. Space group R3C (no. 161) itself generated six equivalent positions for Ba and Ti, which is correct according to the known structure. Though, even generated O atoms are six in numbers, which should be 18. ​I also confirmed the positions of all atoms by another software (Diamond) and it is able to generate 18 O atoms along with six Ba & Ti. 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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