[Wannier] Error during quantum conductance calculation

[Mostofi, Arash]

Hello,

One of the conventions for the use of this mailing list is to sign with your name and affiliation in all posts, and we would all be very grateful if you would please adhere to this convention.

I think the error you report below means that your one_dim_axis (the Cartesian y direction in your example) is not aligned with one of the supercell vectors (the vectors in the Unit_Cell_Cart block of the input file).

Hope this helps.

Arash

—
Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London



On 30 Jun 2017, at 08:46, elchatz at auth.gr<mailto:elchatz at auth.gr> wrote:

Hello,

I am getting the following error during the quantum conductance calculation:

--------------------------------------------------------------------------------

 0 : 1-D LATTICE VECTOR NOT DEFINED
Exiting.......
Error: 1-d lattice vector not defined in tran_reduce_hr

---------------------------------------------------------------------------------

The band calculation for the same system gave accurate results.

My .win file is the following:

---------------------------------------------------------------------------------

num_bands       = 1100
num_wann        = 550
conv_tol        = 1.0d-9
conv_window     = 20

!dis_win_max     = 2.0
!dis_froz_max    = 0.0
dis_conv_tol    = 1.0d-9

dis_conv_window = 20
num_print_cycles = 40

# Transport
transport = .true.
transport_mode = lcr
tran_read_ht = .false.
one_dim_axis = y
fermi_energy = -1.9803318976567956
tran_win_min = -4
tran_win_max = 4
tran_num_cell_ll = 2
tran_num_ll = 100
tran_energy_step = 0.01
translation_centre_frac = 0.0 0.0 0.0

!dist_cutoff = 13.35
dist_cutoff_mode = one_dim

mp_grid : 1 1 1
gamma_only = .true.

begin kpoints
0.0000  0.0000  0.0000
end kpoints

Begin Unit_Cell_Cart
Angstrom
[...]
End Unit_Cell_Cart

begin atoms_cart
Angstrom
[..]
End atoms_cart

begin projections
random
end projections

-----------------------------------------------------------------------

Any advice?

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