[Pw_forum] ibrav=3 crystal axes

Mihalis Kavousanakis mihalis.kavousanakis at scienomics.com
Wed Jan 25 08:48:31 CET 2017


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 Im-3m crystal in its primitive form.
The crystal's dimensions are a=b=c=2.725Angstrom, and 
alpha=beta=gamma=109.47 deg.

The crystal axes as reported in the output file however would give: 
a=b=c=2.725Angstrom, and alpha=beta=70.53deg, beta=109.47 deg.

I am runnning on QE 5.2.1


kind regards,
Mihalis Kavousanakis




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