Dear Wien2k users, I am calculating band structure for 2x2x2 supercell of hexagonal MX2 TMDC. The required K-path is G (0 0 0) - M (1/2 0 0) - K (1/3 1/3 0) - G. But the unfolded band plot has some additional bands in M-K direction.
Below I describe the steps used for unfolding using fold2bloch tool: To get the folded k-path, fold.m file is used ( https://github.com/rubel75/fold2Bloch-Wien2k/blob/master/Utils/ubs_dots.m). And used this path for "x lapw1 -band". Copied the case.vector, case.struct, case.klist_band to f2b folder and successfully run " fold2Bloch -c case.vector 2:2:2" The plotted band structure using matlab script looks fine (compared with the parent unit cell). But the problem is that there are some extra bands appearing in the K-M direction. For example, the band in M-K direction beginning from -0.4 eV, should not be present. --modification in fold.m kpath = [0 0 0; 1/2 0 0; 1/3 1/3 0; 0 0 0]; % desired k-path after unfolding --generated case.klist_band is attached (LDA.klist) --ubs_dots.m modified %% Init. parameters KPATH = [0 0 0; 1/2 0 0; 1/3 1/3 0; 0 0 0]; % k-point path FOLDS = [2 2 2]; % multiplicity in the corresponding directions used when constructing the super-cell KLABEL = {'G'; 'M';'K';'G'}; finpt = 'LDA.f2b'; % input file name --generated plot, unfoldedband.jpg (I can send a better quality figure by email) Please help me to resolve this issue. Thankyou and Regards Asif Ali -- ------------------------------------------------------------------- Asif Ali PhD student, Department of Physics Indian Institute of Science Education and Research Bhopal Bhopal Bypass Road, Bhauri Bhopal - 462 066, M.P. (INDIA) -------------------------------------------------------------------
LDA.klist
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