[Wannier] 2D material transport calculation

Haichang Lu hl432 at cam.ac.uk
Fri Apr 7 18:32:17 CEST 2017


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



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