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Dear Samudrala,<br>
<br>
from your input and (fairly limited) output it seems like your Im/Re
ratios are already quite good and the locations of Wannier functions
are meaningful, so it might be sufficient to give the code some more
steps to converge (i.e. try to increase num_iter).<br>
<br>
Anyway, it's not clear how you disentangle the input 40 bands from
the 11 you want to wannierize.<br>
A better specification of energy windows and/or excluding bands
might help improving the results! <br>
<br>
Finally, the k-point path doesn't seem appropriate for 2D NbSe2. Are
you sure it's correct and that it's the same you used in the DFT
calculations you want to compare with?<br>
<br>
Hope this helps.<br>
Kind regards,<br>
<br>
Marco Gibertini
<br>
<pre class="moz-signature" cols="72">****************************************
Post-doctoral Research Scientist
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne</pre>
<br>
<div class="moz-cite-prefix">On 07/26/2016 05:13 AM, Kondaiah
Samudrala wrote:<br>
</div>
<blockquote
cite="mid:CAKjMXpYZOQpaLA8rYM6O+hDpDo-OVDhaurkwD3OaMbC41bTv+w@mail.gmail.com"
type="cite">
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<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>
<br>
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