Dear Wannier90 community, I am running Wannier90 calculation for a 2D Carbon allotrope with *12 atoms* in a unit cell, using *C: s and C: p projections* but I am getting the error- *".amn file has too many projections specified without selecting a subset"* indicating that the no. of projections I have specified in projections block doesn't match with the no. of wannier orbitals mentioned. Using only sp2 in projections block doesn't work either.
A similar issue has previously been raised on the forum where the issue was resolved upon using only *"random projections"* and I did the same, which worked out for me. The hybridization as determined in previous literature is sp2 which should give atom-centered orbitals, but using random projections gives me bond-centered orbitals upon visualization. I wish to do the Wannier interpolation using the s and p orbital projections. In my case, the bands given by C:s and C:p are entangled, and therefore I am unable to set a frozen window that includes only the sp2 orbitals (while excluding pz orbital). I have also tried wannierizing by taking all the bands given by C:s and C:p, i.e 12 (atoms) * (3 C:p + 1 C:s) = 12*4 = 48 bands, but the orbital spread values are not within reasonable accuracy. I have tried another way too, by giving (random + C:sp2) and (random + C:s + C:p) in the projections block but that gives the same error of too many projections. What changes should I make to the input so as to get the sp2 hybridized orbitals? The plots required for reference can be found in Wannier_error_files <https://drive.google.com/drive/folders/1s8SREOnPZL4ibgjo09YKLc1IUtAMDXHx?usp=sharing> OR the direct drive link: https://drive.google.com/drive/folders/1s8SREOnPZL4ibgjo09YKLc1IUtAMDXHx?usp=drive_link The input file used is as follows: --------------------------------------------------------------------------------------------------------------------------- begin projections random end projections guiding_centres=.true. num_bands = 26 num_wann = 26 exclude_bands = 1, 28-36 bands_plot = true bands_plot_format = gnuplot wannier_plot = true iprint = 2 dis_num_iter = 500 dis_mix_ratio = 0.5 dis_win_max = 2.1 dis_win_min = -23 dis_froz_max = -1.9 dis_froz_min = -23 !dis_conv_tol = 1.0d-13 num_iter = 2000 write_u_matrices = .true. write_xyz=.true. --------------------------------------------------------------------------------------------------------------------------- Thanks and regards, *Rishab Sahoo* Fifth-Year Undergraduate Dept. of Metallurgical and Materials Engineering IIT Kharagpur <http://www.iitkgp.ac.in/>Mob: +91 6371104273
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