[Wannier] Question about the choice of the dis_num_inter and the frozen windows in wannier90
fang Opps
191162944fms at gmail.com
Tue Jul 27 06:21:06 CEST 2021
Dear experts,
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:
num_wann = 18
num_bands = 50
dis_num_iter=2000
num_iter=0
iprint=2
!min of outer window
dis_win_min = -50.0
dis_win_max = 10.0
!inner window
dis_froz_min = -5.00
dis_froz_max = 2.00
fermi_energy = 0.1422
write_hr =.true.
bands_plot = .true.
begin projections
Bi : p
Mg : s ; p
end projections
begin kpoint_path
K -0.333 0.667 0.0 G 0.0000000000 0.0000000000 0.00
G 0.0000000000 0.0000000000 0.00 M 0.0000000000 0.5000000000 0.00
M 0.0000000000 0.5000000000 0.00 K -0.333 0.667 0.0
end kpoint_path
begin unit_cell_cart
ang
4.7006998062 0.0000000000 0.0000000000
-2.3503499031 4.0709254477 0.0000000000
0.0000000000 0.0000000000 23.7891006470
end unit_cell_cart
begin atoms_frac
Bi 0.333333316 0.666666632 0.075583217
Bi 0.666666658 0.333333316 0.260498279
Mg 0.333333316 0.666666632 0.193863337
Mg 0.666666658 0.333333316 0.109118283
Mg 0.000000000 0.000000000 0.296216908
end atoms_frac
mp_grid = 18 18 1
When the frozen window is from -5 to 2, and dis_num_inter=2000, the
wannier90.wout is :
Final State
WF centre and spread 1 ( -0.000001, 2.713942, 2.166845 ) 6.09967914
WF centre and spread 2 ( -0.000003, 2.359975, 2.091254 ) 6.93682382
WF centre and spread 3 ( -0.000002, 3.069149, 2.091174 ) 6.93730134
WF centre and spread 4 ( 2.350360, 1.356924, 6.411061 ) 4.74457198
WF centre and spread 5 ( 2.350357, 1.313071, 6.255657 ) 5.18447771
WF centre and spread 6 ( 2.350351, 1.400936, 6.255668 ) 5.18386177
WF centre and spread 7 ( 0.000005, 2.713905, 5.132535 ) 6.97403292
WF centre and spread 8 ( -0.000001, 2.713939, 4.591412 ) 0.80481570
WF centre and spread 9 ( -0.000001, 2.707397, 4.621375 ) 1.04112232
WF centre and spread 10 ( -0.000003, 2.720501, 4.621406 ) 1.04140714
WF centre and spread 11 ( 2.350356, 1.357329, 3.720464 ) 7.46018151
WF centre and spread 12 ( 2.350351, 1.356996, 2.668526 ) 1.12142691
WF centre and spread 13 ( 2.350348, 1.392048, 2.587238 ) 0.73078247
WF centre and spread 14 ( 2.350351, 1.321841, 2.587177 ) 0.73187864
WF centre and spread 15 ( 0.000005, 0.000021, 7.044316 ) 4.70719362
WF centre and spread 16 ( 0.000002, 0.000083, 6.377166 ) 9.80559305
WF centre and spread 17 ( -0.000015, -0.112880, 7.126570 ) 2.13568534
WF centre and spread 18 ( -0.000015, 0.113084, 7.126571 ) 2.13646814
Sum of centres and spreads ( 16.452445, 28.498260, 83.476415 ) 73.77730351
Spreads (Ang^2) Omega I = 53.416435557
================ Omega D = 0.813421121
Omega OD = 19.547430289
Final Spread (Ang^2) Omega Total = 73.777286967
------------------------------------------------------------------------------
Time for wannierise 0.031 (sec)
And the compare with QE bands (frozen window from -5 to 2,
dis_number_inter=2000, spread=73) is :
[image: wannier_-50-10_-5-2__2000_73.png]
When I change the dis_num_inter to 200, the compare with QE bands
(frozen window from -5 to 2, dis_number_inter=200, spread=72) is :
[image: wannier_-50-10_-5-2__200_72.png]
When the frozen window become -5 to 3, dis_number_inter=200, the
compare with QE bands (frozen window from -5 to 3,
dis_number_inter=200, spread=104) is :
[image: wannier_-50-10_-5-3__200_104.png]
When the frozen window become -5 to 3, dis_number_inter=2000, the
compare with QE bands (frozen window from -5 to 3,
dis_number_inter=2000, spread=110) is :
[image: wannier_-50-10_-5-3__2000_110.png]
Here is my questions about getting the projection WFs of monolayer Mg3Bi2
by setting num_inter=0 :
1. The results show that when the dis_num_inter increases, the wannier
band and the QE band fit better, but the spread increases. How do I
set the dis_num_inter ?
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 ?
Thanks a lot and best regards,
Mingsheng Fang (PhD student),
Huazhong University of Science and Technology, China
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