<div dir="ltr"><p>Dear all,<br>
</p><p>I, Samudrala working as a postdoctoral scholar at Sungkyunkwan
unversity, South Korea. Recently I started with wannier interpolated
band structure of 2H-NbSe2 (Which is essential for recently developed
EPW calculations). Here, I am facing problems with reproducing the
wannier projected band structure similar to standard DFT band structure. Below I am giving my inputs and outputs. Please give your
suggestions or path for my issues. <br></p>
<p>Hoping a positive reply from you</p><p><br></p><p>Ex1.win</p><p>num_bands = 40<br>num_wann = 11<br>num_iter = 100<br><br>iprint = 2<br>num_dump_cycles = 10<br>num_print_cycles = 10<br><br>!! To plot the WFs<br>! restart = plot<br>wannier_plot = true<br>wannier_plot_supercell = 3<br>! wannier_plot_list = 1,5<br><br>begin Unit_Cell_Cart<br>Ang<br> 2.9439482089090570 -1.6996892908939607 0.0000000000000000<br> 0.0000000000000000 3.3993785817879214 0.0000000000000000<br> 0.0000000000000000 0.0000000000000000 24.0320930230956016<br>end Unit_Cell_Cart<br><br>begin atoms_frac<br>Nb 0.000000000 0.000000000 0.500000000<br>Se 0.333333333 0.666666667 0.569359334<br>Se 0.333333333 0.666666667 0.430640666<br>end atoms_frac<br><br><br>!! To plot the WF interpolated bandstructure<br>bands_plot = true<br>begin kpoint_path<br>L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000<br>G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000<br>end kpoint_path<br><br>!! !! Bond-centred s-orbitals<br>begin projections<br>Nb:d<br>Se:p<br>end projections<br>guiding_centres = TRUE<br>mp_grid = 16 16 1<br>begin kpoints<br> 0.00000000 0.00000000 0.00000000 <br> 0.00000000 0.06250000 0.00000000 <br> 0.00000000 0.12500000 0.00000000 <br> 0.00000000 0.18750000 0.00000000 <br> 0.00000000 0.25000000 0.00000000 <br> 0.00000000 0.31250000 0.00000000 </p><p><br></p><p>Ex1.wout</p><p><br></p><p> ------------------------------------------------------------------------------<br> Initial State<br> WF centre and spread 1 ( -0.000036, 0.000060, 12.016047 ) 1.19059922<br> WF centre and spread 2 ( 0.008757, 0.000000, 12.016047 ) 1.22418904<br> WF centre and spread 3 ( -0.008632, 0.000003, 12.016047 ) 1.22503018<br> WF centre and spread 4 ( 0.069540, 0.000756, 12.016047 ) 1.18733560<br> WF centre and spread 5 ( -0.070218, 0.000789, 12.016047 ) 1.18559204<br> WF centre and spread 6 ( 0.981299, 1.699745, 13.880460 ) 1.44528684<br> WF centre and spread 7 ( 0.970960, 1.699677, 13.696370 ) 1.52494737<br> WF centre and spread 8 ( 0.991590, 1.699662, 13.696285 ) 1.52543746<br> WF centre and spread 9 ( 0.981299, 1.699745, 10.151633 ) 1.44528689<br> WF centre and spread 10 ( 0.970960, 1.699677, 10.335723 ) 1.52494738<br> WF centre and spread 11 ( 0.991590, 1.699662, 10.335808 ) 1.52543748<br> Sum of centres and spreads ( 5.887110, 10.199777,132.176512 ) 15.00408951<br> <br> 0 0.150E+02 0.0000000000 15.0040895053 65.85 <-- CONV<br> O_D= 0.0023755 O_OD= 0.3215334 O_TOT= 15.0040895 <-- SPRD<br> ------------------------------------------------------------------------------<br></p><p>Writing checkpoint file ex1.chk... done<br><br> Final State<br> WF centre and spread 1 ( -0.000166, 0.000062, 12.016047 ) 1.20207346<br> WF centre and spread 2 ( 0.006430, 0.000001, 12.016047 ) 1.25623943<br> WF centre and spread 3 ( -0.006426, 0.000008, 12.016047 ) 1.25618847<br> WF centre and spread 4 ( 0.073833, 0.000812, 12.016047 ) 1.20041598<br> WF centre and spread 5 ( -0.074405, 0.000860, 12.016047 ) 1.19852074<br> WF centre and spread 6 ( 0.981954, 1.699716, 13.879735 ) 1.42206137<br> WF centre and spread 7 ( 0.969059, 1.699661, 13.699575 ) 1.48963342<br> WF centre and spread 8 ( 0.992903, 1.699641, 13.699532 ) 1.48957706<br> WF centre and spread 9 ( 0.981954, 1.699716, 10.152358 ) 1.42206142<br> WF centre and spread 10 ( 0.969059, 1.699661, 10.332518 ) 1.48963342<br> WF centre and spread 11 ( 0.992903, 1.699641, 10.332561 ) 1.48957709<br> Sum of centres and spreads ( 5.887099, 10.199778,132.176512 ) 14.91598187<br> <br> Spreads (Ang^2) Omega I = 14.680180636<br> ================ Omega D = 0.002227028<br> Omega OD = 0.233574203<br> Final Spread (Ang^2) Omega Total = 14.915981867<br> ------------------------------------------------------------------------------<br> Time for wannierise 5.520 (sec)<br><br> Writing checkpoint file ex1.chk... done<br><br> *---------------------------------------------------------------------------*<br> | PLOTTING |<br> *---------------------------------------------------------------------------*<br> <br> <br> Calculating interpolated band-structure<br> <br> Time to calculate interpolated band structure 0.020 (sec)<br> <br> Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000073<br> Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000033<br> Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000029<br> Wannier Function Num: 4 Maximum Im/Re Ratio = 0.001811<br> Wannier Function Num: 5 Maximum Im/Re Ratio = 0.002631<br> Wannier Function Num: 6 Maximum Im/Re Ratio = 0.000460<br> Wannier Function Num: 7 Maximum Im/Re Ratio = 0.000360<br> Wannier Function Num: 8 Maximum Im/Re Ratio = 0.000380<br> Wannier Function Num: 9 Maximum Im/Re Ratio = 0.000465<br> Wannier Function Num: 10 Maximum Im/Re Ratio = 0.000388<br> Wannier Function Num: 11 Maximum Im/Re Ratio = 0.000376<br> <br></p><p><br></p>
<p><br></p>
<p>Sincerely <br></p>
<p>Samudrala Appalakondaiah</p>
<p><br></p>
<p><br></p>
<p><br></p></div>