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, <aduraj...@wip.pcz.pl> 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 > Pw_forum@pwscf.org > 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 mm...@usna.edu Library of Crystallographic Prototypes <http://aflow.org/CrystalDatabase/>
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