<div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Dear Wannier90 community,</div><div>I am running Wannier90 calculation for a 2D Carbon allotrope with <b>12 atoms</b> in a unit cell, using <b>C: s and C: p projections</b> but I am getting the error-</div><div><i><b>".amn file has too many projections specified without selecting a subset"</b></i></div><div>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.</div><div><br></div><div>A similar issue has previously been raised on the forum where the issue was resolved upon using only <b>"random projections"</b> 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.</div><div><br></div><div>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.</div><div><br></div><div>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.</div><div><div>What changes should I make to the input so as to get the sp2 hybridized orbitals?</div><br class="gmail-Apple-interchange-newline"></div><div>The plots required for reference can be found in <a href="https://drive.google.com/drive/folders/1s8SREOnPZL4ibgjo09YKLc1IUtAMDXHx?usp=sharing" style="font-size:11pt;color:rgb(5,99,193)" hspace="streak-track"><font face="arial, sans-serif">Wannier_error_files</font></a> OR the direct drive link:</div><div><a href="https://drive.google.com/drive/folders/1s8SREOnPZL4ibgjo09YKLc1IUtAMDXHx?usp=drive_link">https://drive.google.com/drive/folders/1s8SREOnPZL4ibgjo09YKLc1IUtAMDXHx?usp=drive_link</a></div><div><br></div><div>The input file used is as follows:</div><div>---------------------------------------------------------------------------------------------------------------------------</div><div>begin projections<br>random<br>end projections<br> <br>guiding_centres=.true.<br><br>num_bands = 26 <br>num_wann = 26 <br>exclude_bands = 1, 28-36<br> <br>bands_plot = true<br>bands_plot_format = gnuplot<br>wannier_plot = true<br>iprint = 2<br><br>dis_num_iter = 500 <br>dis_mix_ratio = 0.5 <br>dis_win_max = 2.1<br>dis_win_min = -23 <br>dis_froz_max = -1.9<br>dis_froz_min = -23<br>!dis_conv_tol = 1.0d-13<br>num_iter = 2000<br><br>write_u_matrices = .true.<br>write_xyz=.true.<br></div><div><br></div><div>---------------------------------------------------------------------------------------------------------------------------</div><div><br></div><div>Thanks and regards,<div><br clear="all"></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><table style="color:rgb(80,0,80);border:none;border-collapse:collapse"><tbody><tr style="height:101.25pt"><td style="vertical-align:top;padding:5pt;overflow:hidden"><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial;color:rgb(0,0,0);background-color:transparent;vertical-align:baseline;white-space:pre-wrap"><span style="border:none;display:inline-block;overflow:hidden;width:104px;height:115px"><img src="https://lh3.googleusercontent.com/bj1p8TkfK0hKozD4fukiHVNo_jRn3-QHkXHBf4uEy7eQIP5jDjdVehftv_Go7Avjj9m15ZBZheeO21OFIwVpp7m0bjyXRydG4sTbuR9a6k8-nEPmd-NfAXX0a8pZRjs3WUNR5EOB" width="104" height="115" style="margin-left:0px;margin-top:0px"></span></span></p></td><td style="vertical-align:top;padding:5pt;overflow:hidden"><blockquote style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><font color="#000000" face="verdana, sans-serif" size="4"><b>Rishab Sahoo</b><br></font><font color="#000000" face="verdana, sans-serif" style="font-size:13px">Fifth-Year Undergraduate<br><font>Dept. of Metallurgical and Materials Engineering</font></font></blockquote><blockquote style="font-size:13px;margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><font color="#000000" face="verdana, sans-serif" size="2"><b></b></font><font size="2"><font face="verdana, sans-serif"><span style="color:rgb(68,68,68);margin:0px;padding:0px;border:0px none;background-image:initial;background-repeat:initial"><a href="http://www.iitkgp.ac.in/" style="color:rgb(17,85,204);margin:0px;padding:0px;border:0px none" target="_blank" hspace="streak-track">IIT Kharagpur<br></a></span><span style="margin:0px;padding:0px;border:0px none"><font color="#000000">Mob: +91 6371104273</font></span></font></font></blockquote></td></tr></tbody></table></div></div></div></div></div></div>
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