The electron band using Wannier code look very different from EPW code

Post here questions linked with issue while running the EPW code

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Wenjiang
Posts: 2
Joined: Fri Aug 11, 2023 3:59 pm
Affiliation: Peking University

The electron band using Wannier code look very different from EPW code

Post by Wenjiang »

Hello, everyone,
I'm a PhD student and new to study EPW. However, I found a very strange thing:
(1) First, using qe software, I obtained the band structure correctly;
(2) Second, I went to run EPW code but found the structures were very poor.
(3) Third, when I only used Wannier software (not Wannier code in EPW), the absolutely same parameters settings, the band structures were very good. It seems that the Wannier code in EPW seems wroung。

I tried many settings and it did not work. Can you give me some advices? Below are my critical parameters.
***********************************************************
wannierize = .true.
spinors = .false.
nbndskip = 0
nbndsub = 1
num_iter = 500
dis_win_min = -6.0
dis_win_max = 18.51
dis_froz_min = -6.0
dis_froz_max = 1.531
dis_num_iter = 500
proj(1) = 'H:s'
proj(2) = 'Li:sp3'
wdata(1) = 'num_print_cycles = 500'
wdata(2) = 'dis_conv_tol = 1.0d-14'
wdata(3) = 'search_shells=24'
wdata(4) = 'num_bands=16'
wdata(5) = 'bands_plot = .true.'
wdata(6) = 'begin kpoint_path'
wdata(7) = ' G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000'
wdata(8) = ' X 0.50000 0.00000 0.5000 W 0.50000 0.25000 0.7500'
wdata(9) = ' W 0.50000 0.25000 0.7500 K 0.37500 0.37500 0.7500'
wdata(10) = ' K 0.37500 0.37500 0.7500 G 0.00000 0.00000 0.0000'
wdata(11) = ' G 0.00000 0.00000 0.0000 L 0.50000 0.50000 0.5000'
wdata(12) = ' L 0.50000 0.50000 0.5000 U 0.62500 0.25000 0.6250'
wdata(13) = ' U 0.62500 0.25000 0.6250 W 0.50000 0.25000 0.7500'
wdata(14) = ' W 0.50000 0.25000 0.7500 L 0.50000 0.50000 0.5000'
wdata(15) = ' L 0.50000 0.50000 0.5000 K 0.37500 0.37500 0.7500'
wdata(16) = ' end kpoint_path'
wdata(17) = ' mp_grid : 8 8 8'
********************************************************************************************************



Best wishes

Wenjiang

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