8/3=2.4 ????? In general, just to remove one atom in such a small supercell will give not realy good results As it would lead to artificial symmetry, therfore, use better larger supercells and remove several atoms from different sites and finally average over various different configurations Maybe ATAT helps.
Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Sonntag, 25. Dezember 2016 19:09 An: firstname.lastname@example.org Betreff: Re: [Wien] Regarding change of stoichiometry formula No, this is not correct; if you want to make NbSe2.4 then you make a supercell that has 3 formula units, that would be Nb3Se9, then you remove one Se to have Nb3Se8=NbSe2.4 >From the above, you can see that to make NbSe2.6 is not as easy as NbSe2.4 But if you change the number of electrons then you are not removing atoms If you want to make an "intermediate" element, for example, something between Mg and Al in MgB2 then you can add electrons to Mg in the struct file and in the *.in2 file, then you would have (Mg,Al)B2, this is the "virtual crystal approximation" This virtual crystal approximation has been used to explain the experimental results for the Al and C doping of MgB2; (Mg,Al)B2 and Mg(B,C)2 ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de mandeep hooda <mandeep...@gmail.com> Enviado: domingo, 25 de diciembre de 2016 07:35:44 a. m. Para: email@example.com Asunto: [Wien] Regarding change of stoichiometry formula Dear Wien2k users, I want to change NbSe3 to NbSe2.6 in Wien2k by creating supercell of NbSe3. I have read about how to add or remove electrons in .in2 file. How will I decide that this number of electrons should be removed so that I could get NbSe2.6. Thanking you in advance Regards Mandeep Kumar Hooda _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html