Should note that in the cP16 structure there will be relaxation around the impurity atom. This doesn't happen in the smaller (cI16) cell because the crystal symmetry won't allow it.
On Thu, May 25, 2017 at 9:44 AM, Michael Mehl <[email protected]> wrote: > How is this for Fe_{1.75}X_{0.25}: > > http://aflow.org/CrystalDatabase/AB4C3_cI16_229_a_c_b.html > > From the prototype, change Ni -> Fe and Cr to whatever species you want. > This still has ibrav=3. > > For the smaller impurity concentration, look at: > > http://aflow.org/CrystalDatabase/AB11CD3_cP16_221_a_dg_b_c.html > > Again, make everything except the Cr atom Fe, and change Cr to what you > want. This has ibrav=1, (simple cubic). > > (Yes, this is the old NRL Database, new name, new location, even more > structures coming soon.) > > On Thu, May 25, 2017 at 5:12 AM, <[email protected]> wrote: > >> Dear QE users, >> I have a bcc structure (input file enclosed to this message) and I would >> like substitute one atom at corner by other atom and in the next step two >> atoms at corners substitute by other atoms. >> I mean that I would like have something like Fe_{1.875}X_{0.125} and >> Fe_{1.75}X_{0.25} . >> I suppose that I have to create a supercell 2x2x2. >> My question is: what is the most convinient way to create a supercell with >> substituted atoms? Moreover, is it possible to keep ibrav=3? >> >> Thank you in advance for your help. >> >> Artur >> -- >> Institute of Physics >> Czestochowa University of Technology >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > > [image: USNA_Gold_Seal.png] > > Michael J. Mehl, Ph.D. > > Kinnear Chair in Physics > > The United States Naval Academy > > Mail Stop 9C > > 572 Holloway Road > > Chauvenet Hall 257 > > Annapolis MD 21402 > > (410)293-6685 <(410)%20293-6685> > > [email protected] > > Library of Crystallographic Prototypes <http://aflow.org/CrystalDatabase/> > > -- [image: USNA_Gold_Seal.png] Michael J. Mehl, Ph.D. Kinnear Chair in Physics The United States Naval Academy Mail Stop 9C 572 Holloway Road Chauvenet Hall 257 Annapolis MD 21402 (410)293-6685 [email protected] Library of Crystallographic Prototypes <http://aflow.org/CrystalDatabase/>
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