[Smeagol-discuss] Error in electrodes

[Serhan Yamacli]

Hi,

I'm trying to simulate a nanotube in Smeagol. The electrode unit cell and
atomic positions I'm using are:

%block LatticeVectors
 12.8726   0.000     0.000      1
 0.000     12.8726   0.000        1
 0.000     0.000     2.46298      1
%endblock LatticeVectors

AtomicCoordinatesFormat  Ang

%block AtomicCoordinatesAndAtomicSpecies
7.00668   4.29086   0            1   C   1
6.21123   6.21123   1.23149      1   C   2
4.29086   7.00668   0            1   C   3
2.37048   6.21123   1.23149      1   C   4
1.57504   4.29086   0            1   C   5
2.37048   2.37048   1.23149      1   C   6
4.29086   1.57504   0            1   C   7
6.21123   2.37048   1.23149      1   C   8
6.64283   5.64877   0.           1   C   9
4.99376   6.91414   1.23149      1   C   10
2.93295   6.64283   0            1   C   11
1.66758   4.99376   1.23149      1   C   12
1.93889   2.93295   0            1   C   13
3.58795   1.66758   1.23149      1   C   14
5.64877   1.93889   0.           1   C   15
6.91414   3.58795   1.23149      1   C   16
%endblock AtomicCoordinatesAndAtomicSpecies


 The electrodes calculation raises the error:

"Increase the unit cell along z direction"

If I increase the unit cell along z-direction, the simulation runs without
error, but will the calculation be right when the unit cell is changed?

Regards
Serhan
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