<div dir="ltr">Dear Vineet,<div><br></div><div><span style="font-size:12.8px">your input file looks somewhat exotic (not a criticism, I am by no ways an expert); is there a reason you exclude so many bands manually? You define a disentanglement window but you don't use the feature num_wan=num_bands.</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Since the conduction band (LUMO) is usually quite "entangled" I suspect this will not work. Does it give you a good result in absence of SOC?</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">going back to your problem, is the calculation "magnetic" (LSDA+SOC) i.e. did you double the bands compared to the LDA? I remember that spinors assume 1 electron occupancies. (</span>num_elec_per_state).</div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Hope this helps!</span></div><div><span style="font-size:12.8px"><br>Chris </span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jan 24, 2018 at 3:46 PM, VineetKumar Pandey <span dir="ltr"><<a href="mailto:vineetkumar.pandey@students.iiserpune.ac.in" target="_blank">vineetkumar.pandey@students.iiserpune.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div>Dear Christoph,<br><br></div>I have 9 bands (6 in valence band + 3 in conduction band )and all these states comes through projection of Pb:s, Pb:p, I:s, and I:p.<br></div>without SOC I am able to get my band structure by giving these projections but when I include SOC and set spinors=true.<br></div>I get the error. I have projected Dos calculation by quantum espresso<br></div><div> where I see less contribution from Pb:s and I:s but I want to include them <br></div></div>it's true I am defining num_band =12 with 3 extra band because I cant define num_wann > num_band<br></div>I am giving my case.win file <br><div><br>pbi2.win<br><br>num_bands = 12<br>num_wann = 12<br>spinors='true'<br>exclude_bands = 1-16,18,20,22,24,26,28,30, 35<br>dis_win_max = 15.0d0<br>dis_froz_max = 0.0d0<br>dis_win_min = -10.0d0<br>dis_num_iter = 10000<br>dis_mix_ratio = 0.5d0<br>guiding_centres=T<br>num_iter = 5000<br>num_print_cycles = 1000<br>conv_window = 1000<br><br>Begin Atoms_Frac<br>Pb 0.333333333 0.666666667 0.117482216<br>I 0.000000000 0.000000000 0.000663845<br>I 0.666666667 0.333333333 0.234301639<br>End Atoms_Frac<br><br>Begin Projections<br>Pb:s<br>Pb:p<br>I:s<br>I:p<br>End Projections<br>bands_num_points = 100<br><br>begin kpoint_path<br>K 0.3333333333 0.3333333333 0.00000 G 0.00000 0.00000 0.00000<br>G 0.00000 0.00000 0.00000 M 0.50000 0.00000 0.00000<br>M 0.50000 0.00000 0.00000 K 0.3333333333 0.3333333333 0.00000<br>end kpoint_path<br>!restart = plot<br>!bands_plot = true<br>!bands_plot_format=xmgr<br>Begin Unit_Cell_Cart<br>bohr<br>8.81557061469743463 0.000000000 0.000000000<br>-4.40778531175711535 7.63450810076441638 0.000000000<br>0.000000000 0.000000000 30.22911601796930125<br>End Unit_Cell_Cart<br><br><br></div></div><div class="gmail_extra"><span class=""><br clear="all"><div><div class="m_3037347859669745257gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div>Best Wishes<br>Vineet Kumar Pandey<br></div></div>IISER PUNE, INDIA<br></div>PINCODE-411008<br><br>Phone: +91 8853094275<br><br></div></div></div></div></div></div></div></div></div>
<br></span><div><div class="h5"><div class="gmail_quote">On Wed, Jan 24, 2018 at 11:51 AM, Christoph Wolf <span dir="ltr"><<a href="mailto:wolf.christoph@qns.science" target="_blank">wolf.christoph@qns.science</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Vineet,<div><br></div><div>assuming that you have no entangled bands (i.e. the bands with Pb:s, Pb:p ... character are well separated from other bands) you have to match number of bands and number of wannier functions with the number of projections defined.</div><div><br></div><div>in PbI2 you would have, for example 3 Pb:p and 2 times 3 (=6) I:p projections which alone give 9 projections. Summing them all up has to match your selected bands. You should show the respective parts of your input in order to find out whats wrong!</div><div><br></div><div>Of course using random projections help because w90 then just puts the defined number of wannier orbitals.</div><div><br></div><div>Best,</div><div>Chris </div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_3037347859669745257h5">On Wed, Jan 24, 2018 at 3:14 PM, VineetKumar Pandey <span dir="ltr"><<a href="mailto:vineetkumar.pandey@students.iiserpune.ac.in" target="_blank">vineetkumar.pandey@students.i<wbr>iserpune.ac.in</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_3037347859669745257h5"><div dir="ltr"><div><div>Dear Wannier experts,<br></div>I am doing band structure calculation by including SOC for PbI2<br></div><div>when I define projection Pb :p and I: p, I am getting no error, <br></div><div>but when I define projection Pb:s , Pb:p and I:s and I :p. My calculation gives me error<br>"param_get_projection: too many projections defined ".<br></div><div>I went on the forum and I found, setting projection random will help me but I want to do it by including these projections. Please help me to understand this error<br></div><div>Thanking you in advance<br></div><div><div><div><div><div class="m_3037347859669745257m_5010381683787037332m_-4823329579893732329gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div>Best Wishes<br>Vineet Kumar Pandey<br></div></div>IISER PUNE, INDIA<br></div>PINCODE-411008<br><br>Phone: +91 8853094275<br><br></div></div></div></div></div></div></div></div></div>
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<br></blockquote></div><span class="m_3037347859669745257HOEnZb"><font color="#888888"><br><br clear="all"><div><br></div>-- <br><div class="m_3037347859669745257m_5010381683787037332gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Postdoctoral Researcher<br>Center for Quantum Nanoscience, Institute for Basic Science<br>Ewha Womans University, Seoul, South Korea<blockquote type="cite" style="font-size:12.8px"><div dir="ltr"><div><div dir="ltr"></div></div></div></blockquote></div></div>
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