[Wannier] Principle layers
Haichang Lu
hl432 at cam.ac.uk
Tue May 16 15:47:32 CEST 2017
Dear All,
Below is the input file:
num_bands = 554
num_wann = 461
conv_tol = 1.0d-7
conv_window = 20
translate_home_cell = .true.
!dis_win_max = 7.5
!dis_froz_max = -2.30
!dis_conv_tol = 1.0d-9
!dis_conv_window = 20
!guiding_centres = .true.
!num_print_cycles = 10
# Transport
transport = .true.
transport_mode = lcr
tran_read_ht = .false.
one_dim_axis = z
fermi_energy = 0
tran_win_min = -15
tran_win_max = 15
tran_energy_step = 0.01
translation_centre_frac = 0.5 0.5 0.5
tran_num_cell_ll = 1
tran_num_rr = 54
tran_num_ll = 54
dist_cutoff = 4.26
dist_cutoff_mode = one_dim
! SYSTEM
begin unit_cell_cart
Ang
28.620869129221902 0.000000000000000 0.000000000000000
0.000000000000000 19.999999943129701 0.000000000000000
0.000000000000000 0.000000000000000 37.350000000000001
end unit_cell_cart
! KPOINTS
mp_grid : 1 1 1
gamma_only = .true.
begin kpoints
0.0000 0.0000 0.0000
end kpoints
begin atoms_frac
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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
On 2017-05-16 10:11, Haichang Lu wrote:
> Dear All,
> I am conducting lcr transport calculation while I found a message in
> the end of my unfinished calculation.
> Reading CNNRAC_LCR.unkg file
>
> Sorting WFs into principal layers
>
> Inconsistent number of groups among principal layers: restarting
> sorting...
>
> Sorting WFs into principal layers
>
> Exiting.......
> Sorting techniques exhausted: Inconsistent number of groups among
> principal layers
>
> I set number of unit cell in side the principle layers into 1 and
> number of wannier functions inside the principle layer into 54, which
> is the number of wannier function of a unit cell of lead.
>
> I only put one unit cell in the left and right lead.
>
> However, when I calculate your tutorial of example 15 of defect CNT, I
> found lcr need 4 Principle layers, with 2 at each end.
>
> I wonder if only 1 unit cell at each lead is enough? Or more for buffer
> region.
>
> And can anyone explain what is sorted index and unsorted index in
> principle layer sorting procedure?
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