I wonder what is the k-mesh in the supercell that you use to get the path after unfolding?
Also, fold2Bloch will bring the k-points after unfolding in the range (-0.5, 0.5]. > (1/4 1/2 3/4) W This cannot be found in the output since 3/4 > 0.5 > (0 1/2 1/2) X > (-1/4 1/2 1/4) W This should be possible to get. I did not test it, but the suggested k-path for the supercell k-mesh would be (0 0 0) - (-0.5, 0, 0.5) Here is the rational for 2x2x2 supercell: (KX, KY, KZ) -> (KX/2, KY/2, KZ/2) & ((KX+1)/2, KY/2, KZ/2) & ((KX+1)/2, (KY+1)/2, KZ/2) & … total of 8 new k-points after unfolding Say KX = 0.25 becomes after unfolding kx = 0.25/2 = 0.125 and kx = (0.25+1)/2 = 0.625 = 0.625-1 = -0.375 The last step (...-1) is needed if k-point goes out of bound (-0.5, 0.5]. Working backward, 1/2 will fold into 0 and 1/4 folds into 1/2. It is more difficult to predict what happened to the points between X-W, but worth a try. Oleg > On Feb 2, 2016, at 22:02, Yongbeom Cho <jj2...@naver.com> wrote: > > I sent the figure to your e-mail that includes what I’m saying. > > My structure is 2:2:2. > > I can get the band structure from G to L or G to X. > I set the vector > > (0 0 -1/2) > (0 0 0) > (0 0 1/2) > (1/2 1/2 0) > (-1/2 -1/2 0) > > But, I can’t get the band structure from W to L or W to X with fold2Bloch. > I set the vector > > (1/4 1/2 3/4) W > (0 1/2 1/2) X > (-1/4 1/2 1/4) W > (0 0 0) G > (1/4 -1/2 -1/4) W > (-1/4 -1/2 -3/4) X > (1/4 1/2 3/4) W > (0 0 1/2) L > (0 0 -1/2) L > (0 -1/2 -1/2) X > (0 1/2 1/2) X > (0 0 1/2) L > > When I try to unfold it, W to L and W to X band structure eliminated. > What is the problem? > > > > Sincerely yours, > Yongbeom Cho > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html