On Dec 4, 2011, at 2:11 , giacsport at libero.it wrote: > In my first attempt I was using the Primitive Cell of BP consisting > of two > atoms. It is a rhombohedral cell, a=b=c=6.06 Bohr and > alpha=beta=gamma=60 deg > (ibrav= 4, celldm(1) =6.06, celldm(3)=1) > > B 0.0000 0.0000 0.0000 > P 1.1373 1.1373 1.1373 > -2 0.0000 2.2745 2.2745 > -2 2.2745 0.0000 2.2745 > -2 2.2745 2.2745 0.0000 > > (first 2 lines atomic coordinates, last three the lattice vectors) > reported in the Supplementary Materials of THE JOURNAL OF CHEMICAL > PHYSICS > 123, 174101 (2005)
the authors are for sure working at OCSA: Office for Complication of Simple Affairs. The above structure is known to everybody not working at OCSA as "zincblende": fcc lattice with two atoms. > P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
