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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum