<div dir="ltr"><pre style="white-space:pre-wrap;color:rgb(0,0,0)">Dear experts,</pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)">I have calculated the projection WFs of monolayer Mg3Bi2 by setting num_inter=0. The important portion of my input file (Mg3Bi2.win) is shown below:</pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)"><font face="simhei, sans-serif">num_wann = 18<br>num_bands = 50<br><br>dis_num_iter=2000<br>num_iter=0<br>iprint=2<br><br>!min of outer window<br>dis_win_min = -50.0<br>dis_win_max = 10.0<br><br>!inner window<br>dis_froz_min = -5.00<br>dis_froz_max = 2.00<br><br>fermi_energy = 0.1422<br><br>write_hr =.true.<br>bands_plot = .true.<br><br>begin projections<br>Bi : p<br>Mg : s ; p<br>end projections<br><br>begin kpoint_path<br>K -0.333 0.667 0.0 G 0.0000000000 0.0000000000 0.00<br>G 0.0000000000 0.0000000000 0.00 M 0.0000000000 0.5000000000 0.00<br>M 0.0000000000 0.5000000000 0.00 K -0.333 0.667 0.0<br>end kpoint_path<br><br>begin unit_cell_cart<br>ang<br> 4.7006998062 0.0000000000 0.0000000000<br> -2.3503499031 4.0709254477 0.0000000000<br> 0.0000000000 0.0000000000 23.7891006470<br>end unit_cell_cart<br><br>begin atoms_frac<br>Bi 0.333333316 0.666666632 0.075583217<br>Bi 0.666666658 0.333333316 0.260498279<br>Mg 0.333333316 0.666666632 0.193863337<br>Mg 0.666666658 0.333333316 0.109118283<br>Mg 0.000000000 0.000000000 0.296216908<br>end atoms_frac<br><br>mp_grid = 18 18 1</font><br></pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)">When the frozen window is from -5 to 2, and dis_num_inter=2000, the wannier90.wout is :</pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)"><font face="simhei, sans-serif"> Final State<br> WF centre and spread 1 ( -0.000001, 2.713942, 2.166845 ) 6.09967914<br> WF centre and spread 2 ( -0.000003, 2.359975, 2.091254 ) 6.93682382<br> WF centre and spread 3 ( -0.000002, 3.069149, 2.091174 ) 6.93730134<br> WF centre and spread 4 ( 2.350360, 1.356924, 6.411061 ) 4.74457198<br> WF centre and spread 5 ( 2.350357, 1.313071, 6.255657 ) 5.18447771<br> WF centre and spread 6 ( 2.350351, 1.400936, 6.255668 ) 5.18386177<br> WF centre and spread 7 ( 0.000005, 2.713905, 5.132535 ) 6.97403292<br> WF centre and spread 8 ( -0.000001, 2.713939, 4.591412 ) 0.80481570<br> WF centre and spread 9 ( -0.000001, 2.707397, 4.621375 ) 1.04112232<br> WF centre and spread 10 ( -0.000003, 2.720501, 4.621406 ) 1.04140714<br> WF centre and spread 11 ( 2.350356, 1.357329, 3.720464 ) 7.46018151<br> WF centre and spread 12 ( 2.350351, 1.356996, 2.668526 ) 1.12142691<br> WF centre and spread 13 ( 2.350348, 1.392048, 2.587238 ) 0.73078247<br> WF centre and spread 14 ( 2.350351, 1.321841, 2.587177 ) 0.73187864<br> WF centre and spread 15 ( 0.000005, 0.000021, 7.044316 ) 4.70719362<br> WF centre and spread 16 ( 0.000002, 0.000083, 6.377166 ) 9.80559305<br> WF centre and spread 17 ( -0.000015, -0.112880, 7.126570 ) 2.13568534<br> WF centre and spread 18 ( -0.000015, 0.113084, 7.126571 ) 2.13646814<br> Sum of centres and spreads ( 16.452445, 28.498260, 83.476415 ) 73.77730351<br> <br> Spreads (Ang^2) Omega I = 53.416435557<br> ================ Omega D = 0.813421121<br> Omega OD = 19.547430289<br> Final Spread (Ang^2) Omega Total = 73.777286967<br> ------------------------------------------------------------------------------<br> Time for wannierise 0.031 (sec)</font><br></pre><pre style="white-space:pre-wrap"><span style="color:rgb(0,0,0)">And the compare with QE bands (</span><font color="#ff0000">frozen window from -5 to 2, dis_number_inter=2000, spread=73</font><font color="#000000">) is :</font></pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)"><img src="cid:ii_krlhv4r80" alt="wannier_-50-10_-5-2__2000_73.png" width="562" height="422"><br></pre><pre style="white-space:pre-wrap"><span style="color:rgb(0,0,0)">When I change the dis_num_inter to 200, the compare with QE bands (</span><font color="#ff0000">frozen window from -5 to 2, dis_number_inter=200, spread=72</font><font color="#000000">) is :</font></pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)"><img src="cid:ii_krlhyqhs1" alt="wannier_-50-10_-5-2__200_72.png" width="562" height="422"><br></pre><pre style="white-space:pre-wrap"><span style="color:rgb(0,0,0)">When the frozen window become -5 to 3, dis_number_inter=200, the compare with QE bands (</span><font color="#ff0000">frozen window from -5 to 3, dis_number_inter=200, spread=104</font><font color="#000000">) is :</font></pre><pre style="white-space:pre-wrap;color:rgb(0,0,0)"><img src="cid:ii_krli1tce2" alt="wannier_-50-10_-5-3__200_104.png" width="562" height="422"><br></pre><pre style="white-space:pre-wrap"><pre style="white-space:pre-wrap"><font color="#000000">When the frozen window become -5 to 3, dis_number_inter=2000, the compare with QE bands (</font><font color="#ff0000">frozen window from -5 to 3, dis_number_inter=2000, spread=110</font><font color="#000000">) is :</font></pre><font color="#000000"><img src="cid:ii_krli2jzq3" alt="wannier_-50-10_-5-3__2000_110.png" width="562" height="422"><br>
Here is my questions about getting</font> the projection WFs of monolayer Mg3Bi2 by setting num_inter=0 :</pre><pre style="white-space:pre-wrap"><font color="#000000">1. The results show that when the dis_num_inter increases, the </font>wannier band and the QE band fit better, but the spread increases. How do I set the dis_num_inter ?</pre><pre style="white-space:pre-wrap">2. When I change the frozen window from -5 ~ 2 to -5 ~ 3, the wannier band and the QE band fit better, but the spread increases. It seems that the larger the frozen window is, the better the wannier band fits. How do I set the frozen window ?</pre><pre style="white-space:pre-wrap"><br></pre><pre style="white-space:pre-wrap"><pre style="white-space:pre-wrap;color:rgb(0,0,0)"><pre style="white-space:pre-wrap">Thanks a lot and best regards,
Mingsheng Fang (PhD student),
</pre><pre style="white-space:pre-wrap">Huazhong University of Science and Technology, China</pre></pre>
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