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Hello,
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<div class="">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.</div>
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<div class="">I think the error you report below means that your one_dim_axis (the Cartesian
<i class="">y</i> 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).</div>
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<div class="">Hope this helps.</div>
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<div class="">Arash</div>
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— <br class="">
Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, Thomas Young Centre @Imperial<br class="">
Imperial College London</div>
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<div class="">On 30 Jun 2017, at 08:46, <a href="mailto:elchatz@auth.gr" class="">
elchatz@auth.gr</a> wrote:</div>
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<div class="">Hello,<br class="">
<br class="">
I am getting the following error during the quantum conductance calculation:<br class="">
<br class="">
--------------------------------------------------------------------------------<br class="">
<br class="">
0 : 1-D LATTICE VECTOR NOT DEFINED<br class="">
Exiting.......<br class="">
Error: 1-d lattice vector not defined in tran_reduce_hr<br class="">
<br class="">
---------------------------------------------------------------------------------<br class="">
<br class="">
The band calculation for the same system gave accurate results.<br class="">
<br class="">
My .win file is the following:<br class="">
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---------------------------------------------------------------------------------<br class="">
<br class="">
num_bands = 1100<br class="">
num_wann = 550<br class="">
conv_tol = 1.0d-9<br class="">
conv_window = 20<br class="">
<br class="">
!dis_win_max = 2.0<br class="">
!dis_froz_max = 0.0<br class="">
dis_conv_tol = 1.0d-9<br class="">
<br class="">
dis_conv_window = 20<br class="">
num_print_cycles = 40<br class="">
<br class="">
# Transport<br class="">
transport = .true.<br class="">
transport_mode = lcr<br class="">
tran_read_ht = .false.<br class="">
one_dim_axis = y<br class="">
fermi_energy = -1.9803318976567956<br class="">
tran_win_min = -4<br class="">
tran_win_max = 4<br class="">
tran_num_cell_ll = 2<br class="">
tran_num_ll = 100<br class="">
tran_energy_step = 0.01<br class="">
translation_centre_frac = 0.0 0.0 0.0<br class="">
<br class="">
!dist_cutoff = 13.35<br class="">
dist_cutoff_mode = one_dim<br class="">
<br class="">
mp_grid : 1 1 1<br class="">
gamma_only = .true.<br class="">
<br class="">
begin kpoints<br class="">
0.0000 0.0000 0.0000<br class="">
end kpoints<br class="">
<br class="">
Begin Unit_Cell_Cart<br class="">
Angstrom<br class="">
[...]<br class="">
End Unit_Cell_Cart<br class="">
<br class="">
begin atoms_cart<br class="">
Angstrom<br class="">
[..]<br class="">
End atoms_cart<br class="">
<br class="">
begin projections<br class="">
random<br class="">
end projections<br class="">
<br class="">
-----------------------------------------------------------------------<br class="">
<br class="">
Any advice?<br class="">
<br class="">
_______________________________________________<br class="">
Wannier mailing list<br class="">
<a href="mailto:Wannier@quantum-espresso.org" class="">Wannier@quantum-espresso.org</a><br class="">
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier<br class="">
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