Dear QE users: I am new to QE, and am trying to go through QE manual and tutorials to learn QE.
On page "espresso-5.3.0/PW/Doc/INPUT_PW.html#idp28918944" I read the following about ibrav ibrav = 2 cubic F (fcc) v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0) ibrav = 3 cubic I (bcc) v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1) From my solid state physics textbook, I learned the primitive vectors For FCC, v1 = (a/2)(0,1,1), v2 = (a/2)(1,0,1), v3 = (a/2)(1,1,0) For BCC, v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1) Why is there this difference? Is it a mis-printing of QE manual? If is is not a mis-printing of QE manual, could you please point me to the right reference? Thank you very much. Sincerely, Tsung-Lung Li _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum