[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?
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