[Wannier] Error during quantum conductance calculation

elchatz at auth.gr elchatz at auth.gr
Fri Jun 30 09:46:59 CEST 2017


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?




More information about the Wannier mailing list