[Wannier] wannier transport with lcr mode

[Narges Atrak]

Dear Wannier90 users,

I am trying to calculate wannier transport for phosphorene using wannier90
in lcr mode.
First I tried to create the input file for transport part using the
examples of wannier90 and analyze the keywords and proper values needed.
Everything goes fine except for lcr transport part and the following error
occurs at the end: “Sorting techniques exhausted: Inconsistent number of
groups among principal layers”.
I am using 5 × 1 supercell, setting 1 unit cell in principal layer
(tran_num_cell_ll = 1) in which there exists 16 wannier functions
(tran_num_ll = 16).
I have already run the bulk mode for a single unit cell without any error
and also at the end of its .wot file it says that principal layer consists
of 1 unit cell containing 16 wannier functions.
My question is:

1. The error message in wout file tells me that the size of PL1, PL2, PL3,
PL4 are inconsistent. But why?

2. How do I fix this problem?

3. Does the sequence of atoms or projections affect the WF sorting process?

4. How do we define dist_cutoff in .win?

5. Why translation of centers happens?

.win input file is here as following:


#Black Phosphorene monolayer
num_wann        = 80
num_bands       = 90

dis_win_max       = 12.0
dis_froz_max      = 1.4
dis_num_iter      = 2000
dis_mix_ratio     = 0.5

num_iter        = 2000
num_print_cycles  = 10

mp_grid         = 1 1 1
gamma_only = .true.

search_shells = 150
wannier_plot= T
guiding_centres = T
hr_plot = T
write_xyz = T
bands_plot = T

transport = .true.
transport_mode = lcr
one_dim_axis = z
fermi_energy = 0.1009
tran_win_min = -5
tran_win_max = 5
tran_energy_step = 0.01
dist_cutoff_mode = one_dim
tran_write_ht = .true.
tran_num_ll = 16
tran_num_cell_ll = 1
tran_read_ht=.false.
dist_cutoff = 4.5536

begin unit_cell_cart
3.312131   0.000000   0.000000
0.000000  13.091181   0.000000
0.000000   0.000000   22.76791
end_unit_cell_cart

begin atoms_cart
 P      1.6560743	2.1040268	 0.3973904
 P      0.0000000	0.0000000	 2.6742315
 P      1.6560743	0.0000008	 4.1562160
 P      0.0000000	2.1040275	 1.8793750
 P      1.6560743	2.1040268	 4.9509969
 P      1.6560743	2.1040268	 9.5046033
 P      1.6560743	2.1040268	14.0582097
 P      1.6560743	2.1040268	18.6118162
 P      0.0000000	0.0000000	 7.2278379
 P      0.0000000	0.0000000	11.7814443
 P      0.0000000	0.0000000	16.3350508
 P      0.0000000	0.0000000	20.8886572
 P      1.6560743	0.0000008	 8.7098225
 P      1.6560743	0.0000008	13.2634289
 P      1.6560743	0.0000008	17.8170353
 P      1.6560743	0.0000008	22.3706418
 P      0.0000000	2.1040275	 6.4329814
 P      0.0000000	2.1040275	10.9865879
 P      0.0000000	2.1040275	15.5401943
 P      0.0000000	2.1040275	20.0938007
end atoms_cart

begin projections
P:sp3
end projections

begin kpoint_path
G 0.0000 0.0000 0.0000 X 0.5000 0.0000 0.0000
x 0.5000 0.0000 0.0000 U 0.5000 0.0000 0.5000
U 0.5000 0.0000 0.5000 G 0.0000 0.0000 0.0000
G 0.0000 0.0000 0.0000 Z 0.0000 0.0000 0.5000
Z 0.0000 0.0000 0.5000 U 0.5000 0.0000 0.5000
end kpoint_path

begin kpoints
  0.00000000  0.00000000  0.00000000
End Kpoints



I would greatly appreciate it if you could kindly give me some hints.

Best regards,

Narges Atrak
M.Sc. student of Physical Chemistry
Department of Chemistry
Institute for Advanced Studies in Basic Sciences (IASBS)



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