<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div style="RIGHT: auto">Dear all,</div>
<div style="RIGHT: auto"> I want to calculate the MLWFs of graphdiyne. The primitive cell has 18 C-atoms. For the C-atoms in the hexagonal ring, the trial projections are pz orbitals on each atom and sp2 orbitals on alternate atoms. For the other C-atoms, I use the sp orbitals. There are 39 wannier functions. The num_bands = 43, and the bands of interest are HOMO-1(35th ), HOMO(36th), LUMO(37th)and LUMO+1(38th). So I use the disentangled method. However, in my .wout file, the spread of omega I is so lagre, about 40, although a lot of WFs are very localized. The .wout:</div>
<div style="RIGHT: auto"> Final State<BR> WF centre and spread 1 ( 1.076002, 0.624744, 0.002947 ) 0.66199993<BR> WF centre and spread 2 ( 1.067850, -0.595971, 0.002845 ) 0.64417912<BR> WF centre and spread 3 ( 2.117966, -0.002185, 0.010908 ) 0.56469766<BR> WF centre and spread 4 ( 1.745811, 0.131225, -0.017504 ) 4.35942073<BR> WF centre and spread 5 ( -1.031568, 1.855268, 0.006982 ) 0.56739073<BR> WF centre and spread 6 ( -1.067825, 0.595976, 0.000972 ) 0.64377620<BR> WF centre and spread 7 ( 0.020317,
1.217880, 0.001833 ) 0.65176518<BR> WF centre and spread 8 ( -1.653773, 3.064380, -0.337520 ) 1.55383693<BR> WF centre and spread 9 ( -1.081328, -0.624300, 0.001276 ) 0.65436856<BR> WF centre and spread 10 ( -1.056823, -1.835335, 0.003645 ) 0.56313143<BR> WF centre and spread 11 ( -0.017376, -1.221815, 0.003397 ) 0.64502567<BR> WF centre and spread 12 ( -1.564870, -0.247860, -0.003053 ) 4.17657777<BR> WF centre and spread 13 ( -0.745907, 1.446679, -0.009536 ) 3.47093000<BR> WF centre and spread 14 ( 0.763744, -1.429825, -0.019982 )
3.36684750<BR> WF centre and spread 15 ( 1.150881, 1.996512, -0.313840 ) 1.98261855<BR> WF centre and spread 16 ( 3.632404, 0.018165, -0.262210 ) 2.83927959<BR> WF centre and spread 17 ( 6.984434, -4.083741, 0.324399 ) 2.23188276<BR> WF centre and spread 18 ( 4.674764, 0.000619, 0.011365 ) 0.53390261<BR> WF centre and spread 19 ( 3.465846, 0.336817, 0.135275 ) 1.10853829<BR> WF centre and spread 20 ( -2.995956, 5.039696, 0.340602 ) 1.52751738<BR> WF centre and spread 21 ( -1.680230, 2.488607, 0.000003 ) 1.34823868<BR> WF
centre and spread 22 ( -1.653752, 3.064138, 0.337094 ) 1.55064848<BR> WF centre and spread 23 ( -2.657049, 3.864195, 0.000160 ) 0.92852712<BR> WF centre and spread 24 ( -3.476589, -0.206955, 0.284315 ) 1.79503782<BR> WF centre and spread 25 ( -2.034075, -2.803856, 0.000985 ) 0.90241280<BR> WF centre and spread 26 ( -1.413617, -3.163388, 0.000863 ) 0.89632770<VAR id=yui-ie-cursor></VAR><BR> WF centre and spread 27 ( -2.365769, -4.083989, -0.325153 ) 2.24188354<BR> WF centre and spread 28 ( -2.118590, 0.002076, 0.001316 ) 0.56447288<BR> WF centre and spread
29 ( -3.460396, 0.352877, 0.007797 ) 1.04881161<BR> WF centre and spread 30 ( -3.480038, -0.189120, -0.294345 ) 1.88815218<BR> WF centre and spread 31 ( -5.886417, -0.341211, 0.114141 ) 1.06461947<BR> WF centre and spread 32 ( 1.651359, -2.495254, 0.000007 ) 1.37690716<BR> WF centre and spread 33 ( 1.032933, -1.853267, 0.014508 ) 0.56739723<BR> WF centre and spread 34 ( 2.656694, -3.864389, 0.000157 ) 0.92988618<BR> WF centre and spread 35 ( 1.679128, -3.058103, -0.341325 ) 1.53370893<BR> WF centre and spread 36 ( 2.027527, 2.808620,
0.000703 ) 0.90874169<BR> WF centre and spread 37 ( 1.147476, 1.991083, 0.312248 ) 1.93847917<BR> WF centre and spread 38 ( 3.293496, 5.758658, -0.005520 ) 3.55700827<BR> WF centre and spread 39 ( 1.421596, 3.159567, 0.000616 ) 0.90205438<BR style="RIGHT: auto"> Sum of centres and spreads ( 0.168280, 7.717218, -0.008628 ) 58.69100187</div>
<div style="BACKGROUND-COLOR: transparent; FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; COLOR: rgb(0,0,0); FONT-SIZE: 16px; RIGHT: auto"> Spreads (Ang^2) Omega I = 40.055372260<BR> ================ Omega D = 0.085485984<BR> Omega OD = 18.550153335<BR> </div>
<div style="BACKGROUND-COLOR: transparent; FONT-STYLE: normal; FONT-FAMILY: times new roman, new york, times, serif; COLOR: rgb(0,0,0); FONT-SIZE: 16px; RIGHT: auto"> Final Spread (Ang^2) Omega Total = 58.691011579<BR>Can you help me for choosing the trial orbitals? Thank you!</div>
<div style="RIGHT: auto">Best wishes!</div>
<div style="RIGHT: auto"> </div>
<div style="RIGHT: auto">Jinyang Xi</div>
<div style="RIGHT: auto"> </div>
<div style="RIGHT: auto"> </div></div></body></html>