[Wannier] 2D material transport calculation

[szaboa]

Dear Haichang,
let me advertise my thesis that focuses on what Arash just explained: 
doing transport simulations in 2D materials by utilizing the real-space 
Hamiltonian from Wannier90 in a NEGF transport simulator. There is a 
"Fulltext" link to it on the following page:
http://e-collection.library.ethz.ch/view/eth:49168

Best,
Aron

  -
Aron Szabo
Integrated Systems Laboratory, ETH Zurich

On 2017-04-09 18:44, Mostofi, Arash wrote:
> 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 [1]
> 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> 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
>> _______________________________________________
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> 
> 
> 
> Links:
> ------
> [1] http://www.mostofigroup.org
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