[Wannier] 2D material transport calculation

[Mostofi, Arash]

Dear Haichang,
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.
Best wishes,
Arash

—
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, CDT in Theory and Simulation of Materials
Imperial College London



On 7 Apr 2017, at 17:32, Haichang Lu <hl432 at cam.ac.uk<mailto:hl432 at cam.ac.uk>> wrote:

Dear all,
I am trying to calculate the transport properties of a 2D materials.
However, there is no instruction on how to specify a direction that
electron run.
Below is my input file, and it render an error: 1-d lattice vector not
defined wannier 90. Could you tell me what is wrong with that?

I am trying to calculate conductance in two different directions using
wannier90. Is that feasible or wannier90 can only chain like or nanoribbon?

Many Thanks.

! Electrons
num_bands       =  45
num_wann        =  32
conv_tol        = 1.0e-6
conv_window     = 20

!translate_home_cell = .true.

! Disentanglement
!dis_win_min     = -8.0
!dis_win_max     = 70.0
!dis_froz_min    = -8.0
!dis_froz_max    = 30.0
!dis_conv_tol    = 1.0d-9
!dis_conv_window = 20
guiding_centres = .true.
num_print_cycles = 10
spinors = .false.

! Post-processing
wannier_plot = .true.

# Transport
transport = .true.
transport_mode = bulk
!tran_read_ht = .false.
tran_write_ht = .true.
one_dim_axis = x
fermi_energy = 0
tran_win_min = -6
tran_win_max = 6
tran_energy_step = 0.01
translation_centre_frac = 0.5 0.5 0.5
!tran_num_cell_ll = 2
!tran_num_ll = 100

dist_cutoff = 13.35
dist_cutoff_mode = two_dim

! SYSTEM
begin unit_cell_cart
Ang
   6.196599953694112      -3.577608651325716       0.000000000000000
   0.000000000000000       7.155217302651435       0.000000000000000
   0.000000000000000       0.000000000000000      29.999999914694563
end unit_cell_cart

! KPOINTS
mp_grid : 3 3 1
gamma_only = .false.

begin kpoints
 0.00000000  0.00000000  0.00000000
 0.00000000  0.33333333  0.00000000
 0.00000000  0.66666667  0.00000000
 0.33333333  0.00000000  0.00000000
 0.33333333  0.33333333  0.00000000
 0.33333333  0.66666667  0.00000000
 0.66666667  0.00000000  0.00000000
 0.66666667  0.33333333  0.00000000
 0.66666667  0.66666667  0.00000000
end kpoints

begin atoms_frac
 C   0.4524510455382242  -0.0950979089235518   0.5000000000000002
 C   0.0950979089235518   0.5475489544617761   0.5000000000000002
 C  -0.5475489544617760  -0.4524510455382244   0.5000000000000002
 C   0.4413224722092900   0.2206612361046451   0.5000000000000002
 C  -0.2206612361046450   0.2206612361046450   0.5000000000000002
 C  -0.2206612361046450  -0.4413224722092901   0.5000000000000002
 N   0.3369265908715313   0.0052109397947278   0.5000000000000002
 N  -0.0052109397947278   0.3317156510768036   0.5000000000000002
 N  -0.3317156510768036  -0.3369265908715314   0.5000000000000002
 N  -0.0052109397947278  -0.3369265908715314   0.5000000000000002
 N  -0.3317156510768036   0.0052109397947278   0.5000000000000002
 N   0.3369265908715313   0.3317156510768036   0.5000000000000002
 N   0.6666666666666667   0.3333333333333334   0.5000000000000001
 N   0.3333333333333335   0.6666666666666669   0.5000000000000001
end atoms_frac

begin projections
random
end projections

--
Haichang Lu
Department of Engineering , University of Cambridge

Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge
CB3 0FA, United Kingdom

St. Edmund's college
Tel: +44(0) 7778 392573
_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org<mailto:Wannier at quantum-espresso.org>
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20170409/2dad3185/attachment.html>