I am performing EPW calculations to determine the electron-phonon coupling matrix elements of a (10, 0) single-walled carbon nanotube (SWCNT). Given that the SWCNT is a one-dimensional material, I followed the scheme mentioned in the Wannier90 official documentation ((https://wannier90.readthedocs.io/en/lat ... _same_lead)), setting the electronic projections as follows: pz orbitals on the carbon atoms oriented radially with respect to the nanotube axis, and s orbitals at the centers of the C-C bonds.However, the resulting bands form EPW show a significant discrepancy compared to the DFT results. Interestingly, using the same energy windows and projections within Wannier90 alone yields bands that match the DFT results well. I also attempted to use sp2 projections, but the spread of each atom became excessively large (100–200 ), indicating that the resulting Wannier functions are not well-localized. I don't know where the problem lies. Is there an issue with my EPW settings?
- d1df612ae923c5db6aa0da30a63a26bd.png (173.87 KiB) Viewed 3598 times
epw
&inputepw
prefix = 'Gra'
outdir = '../tmp/'
dvscf_dir = './save/'
asr_typ = 'simple'
vme = 'dipole'
nbndsub = 100
ep_coupling = .true.
elph = .true.
use_ws = .false.
num_iter = 500
dis_froz_max = 0
band_plot = .true.
filkf = './k.dat'
filqf = './q.dat'
! Pz projections (40 atoms)
proj( 1) = 'c=16.835220,13.065973,0.838483:pz:z=3.9082,0.6190,0.0000,x=0,0,1'
proj( 2) = 'c=16.835220,13.065973,2.260659:pz:z=3.9082,0.6190,0.0000,x=0,0,1'
proj( 3) = 'c=16.452664,14.243380,2.974762:pz:z=3.5256,1.7964,0.0000,x=0,0,1'
proj( 4) = 'c=16.452663,14.243380,0.124381:pz:z=3.5256,1.7964,0.0000,x=0,0,1'
proj( 5) = 'c=15.724992,15.244942,0.838488:pz:z=2.7980,2.7980,0.0000,x=0,0,1'
proj( 6) = 'c=15.724991,15.244943,2.260655:pz:z=2.7980,2.7980,0.0000,x=0,0,1'
proj( 7) = 'c=14.723432,15.972618,2.974765:pz:z=1.7964,3.5256,0.0000,x=0,0,1'
proj( 8) = 'c=14.723431,15.972619,0.124378:pz:z=1.7964,3.5256,0.0000,x=0,0,1'
proj( 9) = 'c=13.546025,16.355171,0.838488:pz:z=0.6190,3.9082,0.0000,x=0,0,1'
proj( 10) = 'c=13.546025,16.355172,2.260655:pz:z=0.6190,3.9082,0.0000,x=0,0,1'
proj( 11) = 'c=12.308029,16.355167,2.974766:pz:z=-0.6190,3.9082,0.0000,x=0,0,1'
proj( 12) = 'c=12.308030,16.355167,0.124378:pz:z=-0.6190,3.9082,0.0000,x=0,0,1'
proj( 13) = 'c=11.130625,15.972608,0.838490:pz:z=-1.7964,3.5256,0.0000,x=0,0,1'
proj( 14) = 'c=11.130626,15.972609,2.260653:pz:z=-1.7964,3.5256,0.0000,x=0,0,1'
proj( 15) = 'c=10.129064,15.244934,2.974767:pz:z=-2.7980,2.7980,0.0000,x=0,0,1'
proj( 16) = 'c=10.129064,15.244934,0.124376:pz:z=-2.7980,2.7980,0.0000,x=0,0,1'
proj( 17) = 'c=9.401388,14.243375,0.838490:pz:z=-3.5256,1.7964,0.0000,x=0,0,1'
proj( 18) = 'c=9.401388,14.243375,2.260654:pz:z=-3.5256,1.7964,0.0000,x=0,0,1'
proj( 19) = 'c=9.018827,13.065971,2.974765:pz:z=-3.9082,0.6190,0.0000,x=0,0,1'
proj( 20) = 'c=9.018827,13.065971,0.124378:pz:z=-3.9082,0.6190,0.0000,x=0,0,1'
proj( 21) = 'c=9.018822,11.827975,0.838488:pz:z=-3.9082,-0.6190,0.0000,x=0,0,1'
proj( 22) = 'c=9.018822,11.827975,2.260655:pz:z=-3.9082,-0.6190,0.0000,x=0,0,1'
proj( 23) = 'c=9.401376,10.650568,2.974765:pz:z=-3.5256,-1.7964,0.0000,x=0,0,1'
proj( 24) = 'c=9.401376,10.650569,0.124378:pz:z=-3.5256,-1.7964,0.0000,x=0,0,1'
proj( 25) = 'c=10.129055,9.649009,0.838488:pz:z=-2.7980,-2.7980,0.0000,x=0,0,1'
proj( 26) = 'c=10.129054,9.649009,2.260655:pz:z=-2.7980,-2.7980,0.0000,x=0,0,1'
proj( 27) = 'c=11.130619,8.921340,2.974762:pz:z=-1.7964,-3.5256,0.0000,x=0,0,1'
proj( 28) = 'c=11.130619,8.921340,0.124380:pz:z=-1.7964,-3.5256,0.0000,x=0,0,1'
proj( 29) = 'c=12.308027,8.538786,0.838484:pz:z=-0.6190,-3.9082,0.0000,x=0,0,1'
proj( 30) = 'c=12.308028,8.538786,2.260659:pz:z=-0.6190,-3.9082,0.0000,x=0,0,1'
proj( 31) = 'c=13.546023,8.538785,2.974758:pz:z=0.6190,-3.9082,0.0000,x=0,0,1'
proj( 32) = 'c=13.546023,8.538785,0.124384:pz:z=0.6190,-3.9082,0.0000,x=0,0,1'
proj( 33) = 'c=14.723432,8.921337,0.838482:pz:z=1.7964,-3.5256,0.0000,x=0,0,1'
proj( 34) = 'c=14.723431,8.921336,2.260660:pz:z=1.7964,-3.5256,0.0000,x=0,0,1'
proj( 35) = 'c=15.724995,9.649010,2.974758:pz:z=2.7980,-2.7980,0.0000,x=0,0,1'
proj( 36) = 'c=15.724994,9.649009,0.124385:pz:z=2.7980,-2.7980,0.0000,x=0,0,1'
proj( 37) = 'c=16.452670,10.650570,0.838482:pz:z=3.5256,-1.7964,0.0000,x=0,0,1'
proj( 38) = 'c=16.452669,10.650569,2.260660:pz:z=3.5256,-1.7964,0.0000,x=0,0,1'
proj( 39) = 'c=16.835223,11.827978,2.974758:pz:z=3.9082,-0.6190,0.0000,x=0,0,1'
proj( 40) = 'c=16.835222,11.827977,0.124385:pz:z=3.9082,-0.6190,0.0000,x=0,0,1'
! S projections (60 bond centers)
proj( 41) = 'c=16.835220,13.065973,1.549571:s'
proj( 42) = 'c=16.643942,13.654677,0.481432:s'
proj( 43) = 'c=16.835221,12.446975,0.481434:s'
proj( 44) = 'c=16.643942,13.654676,2.617711:s'
proj( 45) = 'c=16.835221,12.446976,2.617709:s'
proj( 46) = 'c=16.452663,14.243380,-0.586705:s'
proj( 47) = 'c=16.088827,14.744161,2.617708:s'
proj( 48) = 'c=16.088828,14.744161,0.481434:s'
proj( 49) = 'c=15.724992,15.244942,1.549571:s'
proj( 50) = 'c=15.224212,15.608780,0.481433:s'
proj( 51) = 'c=15.224212,15.608781,2.617710:s'
proj( 52) = 'c=14.723431,15.972619,-0.586705:s'
proj( 53) = 'c=14.134728,16.163895,2.617710:s'
proj( 54) = 'c=14.134728,16.163895,0.481433:s'
proj( 55) = 'c=13.546025,16.355172,1.549572:s'
proj( 56) = 'c=12.927028,16.355169,0.481433:s'
proj( 57) = 'c=12.927027,16.355169,2.617710:s'
proj( 58) = 'c=12.308030,16.355167,-0.586704:s'
proj( 59) = 'c=11.719327,16.163888,2.617709:s'
proj( 60) = 'c=11.719327,16.163888,0.481434:s'
proj( 61) = 'c=11.130625,15.972608,1.549572:s'
proj( 62) = 'c=10.629844,15.608771,0.481433:s'
proj( 63) = 'c=10.629845,15.608771,2.617710:s'
proj( 64) = 'c=10.129064,15.244934,-0.586704:s'
proj( 65) = 'c=9.765226,14.744155,2.617711:s'
proj( 66) = 'c=9.765226,14.744155,0.481433:s'
proj( 67) = 'c=9.401388,14.243375,1.549572:s'
proj( 68) = 'c=9.210107,13.654673,0.481434:s'
proj( 69) = 'c=9.210107,13.654673,2.617709:s'
proj( 70) = 'c=9.018827,13.065971,-0.586704:s'
proj( 71) = 'c=9.018824,12.446973,2.617710:s'
proj( 72) = 'c=9.018824,12.446973,0.481433:s'
proj( 73) = 'c=9.018822,11.827975,1.549572:s'
proj( 74) = 'c=9.210099,11.239272,0.481433:s'
proj( 75) = 'c=9.210099,11.239272,2.617710:s'
proj( 76) = 'c=9.401376,10.650569,-0.586705:s'
proj( 77) = 'c=9.765215,10.149789,2.617710:s'
proj( 78) = 'c=9.765215,10.149789,0.481433:s'
proj( 79) = 'c=10.129054,9.649009,1.549571:s'
proj( 80) = 'c=10.629837,9.285174,0.481434:s'
proj( 81) = 'c=10.629837,9.285175,2.617709:s'
proj( 82) = 'c=11.130619,8.921340,-0.586705:s'
proj( 83) = 'c=11.719323,8.730063,2.617711:s'
proj( 84) = 'c=11.719323,8.730063,0.481432:s'
proj( 85) = 'c=12.308027,8.538786,1.549571:s'
proj( 86) = 'c=12.927025,8.538785,0.481434:s'
proj( 87) = 'c=12.927025,8.538785,2.617709:s'
proj( 88) = 'c=13.546023,8.538785,-0.586705:s'
proj( 89) = 'c=14.134727,8.730061,2.617709:s'
proj( 90) = 'c=14.134727,8.730061,0.481433:s'
proj( 91) = 'c=14.723431,8.921337,1.549571:s'
proj( 92) = 'c=15.224213,9.285173,0.481434:s'
proj( 93) = 'c=15.224213,9.285173,2.617709:s'
proj( 94) = 'c=15.724994,9.649009,-0.586705:s'
proj( 95) = 'c=16.088832,10.149789,2.617709:s'
proj( 96) = 'c=16.088832,10.149790,0.481433:s'
proj( 97) = 'c=16.452669,10.650570,1.549571:s'
proj( 98) = 'c=16.643946,11.239274,0.481433:s'
proj( 99) = 'c=16.643946,11.239274,2.617709:s'
proj(100) = 'c=16.835223,11.827978,-0.586705:s'
fsthick = 5
eps_acustic = 5
degaussw = 0.005
degaussq = 0.01
wdata(1) = 'dis_mix_ratio = 0.5'
wdata(2) = 'dis_num_iter = 2000'
wdata(3) = 'conv_window = 3'
wdata(4) = 'trial_step = 1.0'
wdata(5) = 'guiding_centres=.true.'
epwwrite = .true.
epwread = .false.
wannierize = .true.
nk1 = 1, nk2 = 1, nk3 = 40
nq1 = 1, nq2 = 1, nq3 = 20
/
wannier90.in is :
num_bands = 160
num_wann = 100
num_iter = 500
dis_num_iter = 2000
dis_froz_max = 0
guiding_centres = .true.
mp_grid = 1 1 40
iprint = 2
num_dump_cycles = 100
num_print_cycles = 10
bands_plot = true
bands_plot_format = xmgr
begin kpoint_path
G 0.0 0.0 0.0 A 0.0 0.0 0.5
end kpoint_path
Begin Projections
Ang
c=16.835220,13.065973,0.838483:pz:z=3.9082,0.6190,0.0000,x=0,0,1
c=16.835220,13.065973,2.260659:pz:z=3.9082,0.6190,0.0000,x=0,0,1
c=16.452664,14.243380,2.974762:pz:z=3.5256,1.7964,0.0000,x=0,0,1
c=16.452663,14.243380,0.124381:pz:z=3.5256,1.7964,0.0000,x=0,0,1
c=15.724992,15.244942,0.838488:pz:z=2.7980,2.7980,0.0000,x=0,0,1
c=15.724991,15.244943,2.260655:pz:z=2.7980,2.7980,0.0000,x=0,0,1
c=14.723432,15.972618,2.974765:pz:z=1.7964,3.5256,0.0000,x=0,0,1
c=14.723431,15.972619,0.124378:pz:z=1.7964,3.5256,0.0000,x=0,0,1
c=13.546025,16.355171,0.838488:pz:z=0.6190,3.9082,0.0000,x=0,0,1
c=13.546025,16.355172,2.260655:pz:z=0.6190,3.9082,0.0000,x=0,0,1
c=12.308029,16.355167,2.974766:pz:z=-0.6190,3.9082,0.0000,x=0,0,1
c=12.308030,16.355167,0.124378:pz:z=-0.6190,3.9082,0.0000,x=0,0,1
c=11.130625,15.972608,0.838490:pz:z=-1.7964,3.5256,0.0000,x=0,0,1
c=11.130626,15.972609,2.260653:pz:z=-1.7964,3.5256,0.0000,x=0,0,1
c=10.129064,15.244934,2.974767:pz:z=-2.7980,2.7980,0.0000,x=0,0,1
c=10.129064,15.244934,0.124376:pz:z=-2.7980,2.7980,0.0000,x=0,0,1
c=9.401388,14.243375,0.838490:pz:z=-3.5256,1.7964,0.0000,x=0,0,1
c=9.401388,14.243375,2.260654:pz:z=-3.5256,1.7964,0.0000,x=0,0,1
c=9.018827,13.065971,2.974765:pz:z=-3.9082,0.6190,0.0000,x=0,0,1
c=9.018827,13.065971,0.124378:pz:z=-3.9082,0.6190,0.0000,x=0,0,1
c=9.018822,11.827975,0.838488:pz:z=-3.9082,-0.6190,0.0000,x=0,0,1
c=9.018822,11.827975,2.260655:pz:z=-3.9082,-0.6190,0.0000,x=0,0,1
c=9.401376,10.650568,2.974765:pz:z=-3.5256,-1.7964,0.0000,x=0,0,1
c=9.401376,10.650569,0.124378:pz:z=-3.5256,-1.7964,0.0000,x=0,0,1
c=10.129055,9.649009,0.838488:pz:z=-2.7980,-2.7980,0.0000,x=0,0,1
c=10.129054,9.649009,2.260655:pz:z=-2.7980,-2.7980,0.0000,x=0,0,1
c=11.130619,8.921340,2.974762:pz:z=-1.7964,-3.5256,0.0000,x=0,0,1
c=11.130619,8.921340,0.124380:pz:z=-1.7964,-3.5256,0.0000,x=0,0,1
c=12.308027,8.538786,0.838484:pz:z=-0.6190,-3.9082,0.0000,x=0,0,1
c=12.308028,8.538786,2.260659:pz:z=-0.6190,-3.9082,0.0000,x=0,0,1
c=13.546023,8.538785,2.974758:pz:z=0.6190,-3.9082,0.0000,x=0,0,1
c=13.546023,8.538785,0.124384:pz:z=0.6190,-3.9082,0.0000,x=0,0,1
c=14.723432,8.921337,0.838482:pz:z=1.7964,-3.5256,0.0000,x=0,0,1
c=14.723431,8.921336,2.260660:pz:z=1.7964,-3.5256,0.0000,x=0,0,1
c=15.724995,9.649010,2.974758:pz:z=2.7980,-2.7980,0.0000,x=0,0,1
c=15.724994,9.649009,0.124385:pz:z=2.7980,-2.7980,0.0000,x=0,0,1
c=16.452670,10.650570,0.838482:pz:z=3.5256,-1.7964,0.0000,x=0,0,1
c=16.452669,10.650569,2.260660:pz:z=3.5256,-1.7964,0.0000,x=0,0,1
c=16.835223,11.827978,2.974758:pz:z=3.9082,-0.6190,0.0000,x=0,0,1
c=16.835222,11.827977,0.124385:pz:z=3.9082,-0.6190,0.0000,x=0,0,1
c=16.835220,13.065973,1.549571:s
c=16.643942,13.654677,0.481432:s
c=16.835221,12.446975,0.481434:s
c=16.643942,13.654676,2.617711:s
c=16.835221,12.446976,2.617709:s
c=16.452663,14.243380,-0.586705:s
c=16.088827,14.744161,2.617708:s
c=16.088828,14.744161,0.481434:s
c=15.724992,15.244942,1.549571:s
c=15.224212,15.608780,0.481433:s
c=15.224212,15.608781,2.617710:s
c=14.723431,15.972619,-0.586705:s
c=14.134728,16.163895,2.617710:s
c=14.134728,16.163895,0.481433:s
c=13.546025,16.355172,1.549572:s
c=12.927028,16.355169,0.481433:s
c=12.927027,16.355169,2.617710:s
c=12.308030,16.355167,-0.586704:s
c=11.719327,16.163888,2.617709:s
c=11.719327,16.163888,0.481434:s
c=11.130625,15.972608,1.549572:s
c=10.629844,15.608771,0.481433:s
c=10.629845,15.608771,2.617710:s
c=10.129064,15.244934,-0.586704:s
c=9.765226,14.744155,2.617711:s
c=9.765226,14.744155,0.481433:s
c=9.401388,14.243375,1.549572:s
c=9.210107,13.654673,0.481434:s
c=9.210107,13.654673,2.617709:s
c=9.018827,13.065971,-0.586704:s
c=9.018824,12.446973,2.617710:s
c=9.018824,12.446973,0.481433:s
c=9.018822,11.827975,1.549572:s
c=9.210099,11.239272,0.481433:s
c=9.210099,11.239272,2.617710:s
c=9.401376,10.650569,-0.586705:s
c=9.765215,10.149789,2.617710:s
c=9.765215,10.149789,0.481433:s
c=10.129054,9.649009,1.549571:s
c=10.629837,9.285174,0.481434:s
c=10.629837,9.285175,2.617709:s
c=11.130619,8.921340,-0.586705:s
c=11.719323,8.730063,2.617711:s
c=11.719323,8.730063,0.481432:s
c=12.308027,8.538786,1.549571:s
c=12.927025,8.538785,0.481434:s
c=12.927025,8.538785,2.617709:s
c=13.546023,8.538785,-0.586705:s
c=14.134727,8.730061,2.617709:s
c=14.134727,8.730061,0.481433:s
c=14.723431,8.921337,1.549571:s
c=15.224213,9.285173,0.481434:s
c=15.224213,9.285173,2.617709:s
c=15.724994,9.649009,-0.586705:s
c=16.088832,10.149789,2.617709:s
c=16.088832,10.149790,0.481433:s
c=16.452669,10.650570,1.549571:s
c=16.643946,11.239274,0.481433:s
c=16.643946,11.239274,2.617709:s
c=16.835223,11.827978,-0.586705:s
End Projections
Begin Unit_Cell_Cart
Ang
25.000000000 0.000000000 0.000000000
0.000000000 25.000000000 0.000000000
0.000000000 0.000000000 4.272552376
End Unit_Cell_Cart
Begin KPoints
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.02500000
0.00000000 0.00000000 0.05000000
0.00000000 0.00000000 0.07500000
0.00000000 0.00000000 0.10000000
0.00000000 0.00000000 0.12500000
0.00000000 0.00000000 0.15000000
0.00000000 0.00000000 0.17500000
0.00000000 0.00000000 0.20000000
0.00000000 0.00000000 0.22500000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.27500000
0.00000000 0.00000000 0.30000000
0.00000000 0.00000000 0.32500000
0.00000000 0.00000000 0.35000000
0.00000000 0.00000000 0.37500000
0.00000000 0.00000000 0.40000000
0.00000000 0.00000000 0.42500000
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Begin Atoms_Cart
Ang
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End Atoms_Cart