Dear Giuseppe I really appreciate your response but unfolding the BS of supercell was not my problem as
I have installed BandUP and tried to unfold but i faced few problems. 1. I put the high symmetry K-path points(from seek-path website suitable for R3m symmetry) and unfolded but the band structures are completely different for FCC unit cell and my supercell(1x1x2) 2. I used the FCC high symmetry path which gives me similar band structure as of unit cell but one impurity band above the bandgap so Is this method correct or whether i should go for 576 atoms supercell(4x4x4) and then calculate EBS for supercell @ dear Stefano I couldn't understand your purpose behind this "if “energy bands” makes any sense in the presence of impurities..." Could you be so kind to elaborate? Thanks Priya IITB,India This being said, I doubt that the very concept if “energy bands” makes any sense in the presence of impurities... SB -- Stefano Baroni, Trieste -- swift message written and sent on the go > On 28 Sep 2018, at 10:46, Giuseppe Mattioli <[email protected]> > wrote: > > > Dear Priya > > Google is a good starting point for solving general-purpose problems: > Supercells fold the unit cell band structure and make it difficult to compare > with undoped band structures. If you type "unfolding supercell band > structure" you find a lot of interesting tutorials. This one (among many > other) might be useful to you > > https://www.ifm.liu.se/theomod/compphys/band-unfolding/ > > HTH > Giuseppe > > Priya Shrivastava <[email protected]> ha scritto: > >> Dear all , >> >> Please bear with me ( i m newbie) .I try to dope an fcc unit cell by making >> supercell of 1x1x2. So the symmetry of supercell becomes R3m while unit >> cell has fm-3m symmetry so is it correct that BZ would change for my >> supercell and i can no longer use the k path that is provided for fcc unit >> cell. >> >> if this is true what should i do because i would like to compare the band >> structure of unitcell with supercell to see impurity effect. >> >> I tried to read kittel and several other things but i couldn't come to any >> conclusion.please help. >> >> Thanks, >> Priya > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ users mailing [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users
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