Re: [Pw_forum] ibrav=3 crystal axes

thank you very much for your answer. are you explicitly using the space group and Wyckoff positions? and are you getting wrong positions? or just a funny set of alpha beta gamma angles? I used the crystal axes explicitly to reconstruct the primitive crystal from the output file only and I got

Re: [Pw_forum] ibrav=3 crystal axes

On Wed, Jan 25, 2017 at 8:48 AM, Mihalis Kavousanakis wrote: > Dear all, > > I have a question regarding ibrav=3 crystal axes, which are reported as > v1=(a/2)(1,1,1), v2=(a/2)(-1,1,1), v3=(a2/2)(-1,-1,1) > > Should these be rather: > v1=(a/2)(-1,1,1),

[Pw_forum] ibrav=3 crystal axes

Dear all, I have a question regarding ibrav=3 crystal axes, which are reported as v1=(a/2)(1,1,1), v2=(a/2)(-1,1,1), v3=(a2/2)(-1,-1,1) Should these be rather: v1=(a/2)(-1,1,1), v2=(a/2)(1-,1,1), v3=(a2/2)(1,1,-1) ? I encountered this problem when I performed an scf simulation on a Molybdenum