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Dear Haichang,
<div class="">At the moment quantum transport calculations are restricted to the case of quasi-one-dimensional systems such as wires, nanotubes, nanoribbons etc. As mentioned in an earlier post this month, however, you can use the real-space Hamiltonian from
a Wannier90 calculation in other transport codes that have a wider range of functionalities for quantum transport simulations.</div>
<div class="">Best wishes,</div>
<div class="">Arash</div>
<div class=""><br class="">
<div class="">
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— <br class="">
Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, CDT in Theory and Simulation of Materials<br class="">
Imperial College London</div>
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<blockquote type="cite" class="">
<div class="">On 7 Apr 2017, at 17:32, Haichang Lu <<a href="mailto:hl432@cam.ac.uk" class="">hl432@cam.ac.uk</a>> wrote:</div>
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<div class="">
<div class="">Dear all,<br class="">
I am trying to calculate the transport properties of a 2D materials.<br class="">
However, there is no instruction on how to specify a direction that<br class="">
electron run.<br class="">
Below is my input file, and it render an error: 1-d lattice vector not<br class="">
defined wannier 90. Could you tell me what is wrong with that?<br class="">
<br class="">
I am trying to calculate conductance in two different directions using<br class="">
wannier90. Is that feasible or wannier90 can only chain like or nanoribbon?<br class="">
<br class="">
Many Thanks.<br class="">
<br class="">
! Electrons<br class="">
num_bands = 45<br class="">
num_wann = 32<br class="">
conv_tol = 1.0e-6<br class="">
conv_window = 20<br class="">
<br class="">
!translate_home_cell = .true.<br class="">
<br class="">
! Disentanglement<br class="">
!dis_win_min = -8.0<br class="">
!dis_win_max = 70.0<br class="">
!dis_froz_min = -8.0<br class="">
!dis_froz_max = 30.0<br class="">
!dis_conv_tol = 1.0d-9<br class="">
!dis_conv_window = 20<br class="">
guiding_centres = .true.<br class="">
num_print_cycles = 10<br class="">
spinors = .false.<br class="">
<br class="">
! Post-processing<br class="">
wannier_plot = .true.<br class="">
<br class="">
# Transport<br class="">
transport = .true.<br class="">
transport_mode = bulk<br class="">
!tran_read_ht = .false.<br class="">
tran_write_ht = .true.<br class="">
one_dim_axis = x<br class="">
fermi_energy = 0<br class="">
tran_win_min = -6<br class="">
tran_win_max = 6<br class="">
tran_energy_step = 0.01<br class="">
translation_centre_frac = 0.5 0.5 0.5<br class="">
!tran_num_cell_ll = 2<br class="">
!tran_num_ll = 100<br class="">
<br class="">
dist_cutoff = 13.35<br class="">
dist_cutoff_mode = two_dim<br class="">
<br class="">
! SYSTEM<br class="">
begin unit_cell_cart<br class="">
Ang<br class="">
6.196599953694112 -3.577608651325716 0.000000000000000<br class="">
0.000000000000000 7.155217302651435 0.000000000000000<br class="">
0.000000000000000 0.000000000000000 29.999999914694563<br class="">
end unit_cell_cart<br class="">
<br class="">
! KPOINTS<br class="">
mp_grid : 3 3 1<br class="">
gamma_only = .false.<br class="">
<br class="">
begin kpoints<br class="">
0.00000000 0.00000000 0.00000000<br class="">
0.00000000 0.33333333 0.00000000<br class="">
0.00000000 0.66666667 0.00000000<br class="">
0.33333333 0.00000000 0.00000000<br class="">
0.33333333 0.33333333 0.00000000<br class="">
0.33333333 0.66666667 0.00000000<br class="">
0.66666667 0.00000000 0.00000000<br class="">
0.66666667 0.33333333 0.00000000<br class="">
0.66666667 0.66666667 0.00000000<br class="">
end kpoints<br class="">
<br class="">
begin atoms_frac<br class="">
C 0.4524510455382242 -0.0950979089235518 0.5000000000000002<br class="">
C 0.0950979089235518 0.5475489544617761 0.5000000000000002<br class="">
C -0.5475489544617760 -0.4524510455382244 0.5000000000000002<br class="">
C 0.4413224722092900 0.2206612361046451 0.5000000000000002<br class="">
C -0.2206612361046450 0.2206612361046450 0.5000000000000002<br class="">
C -0.2206612361046450 -0.4413224722092901 0.5000000000000002<br class="">
N 0.3369265908715313 0.0052109397947278 0.5000000000000002<br class="">
N -0.0052109397947278 0.3317156510768036 0.5000000000000002<br class="">
N -0.3317156510768036 -0.3369265908715314 0.5000000000000002<br class="">
N -0.0052109397947278 -0.3369265908715314 0.5000000000000002<br class="">
N -0.3317156510768036 0.0052109397947278 0.5000000000000002<br class="">
N 0.3369265908715313 0.3317156510768036 0.5000000000000002<br class="">
N 0.6666666666666667 0.3333333333333334 0.5000000000000001<br class="">
N 0.3333333333333335 0.6666666666666669 0.5000000000000001<br class="">
end atoms_frac<br class="">
<br class="">
begin projections<br class="">
random<br class="">
end projections<br class="">
<br class="">
-- <br class="">
Haichang Lu<br class="">
Department of Engineering , University of Cambridge<br class="">
<br class="">
Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge<br class="">
CB3 0FA, United Kingdom<br class="">
<br class="">
St. Edmund's college<br class="">
Tel: +44(0) 7778 392573<br class="">
_______________________________________________<br class="">
Wannier mailing list<br class="">
<a href="mailto:Wannier@quantum-espresso.org" class="">Wannier@quantum-espresso.org</a><br class="">
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier<br class="">
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