mirror of https://gitlab.com/QEF/q-e.git
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| README | ||
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README
This example shows how to use the pwcond.x program to calculate
the complex band structure of a system and its transmittance.
The ballistic conductance is then given by the Landauer-Buttiker formula.
In this example four systems are calculated:
1) The complex band structure of Al bulk along the (001) direction.
2) The complex band structure of a monatomic Al nanowire.
3) The complex band structure of Ni bulk along the (001) direction.
4) The transmittance of an Al wire without and with an H impurity.
NB: In order to make the tests faster, these calculations are not fully
converged with respect to k points, cut-off and size of the cell.
The calculation proceeds in this way:
1.a) A pw.x calculation provides the self-consistent potential of a two
atom tetragonal Al(001) super-cell. Al is described by norm conserving
pseudo-potentials.
1.b) A pwcond.x calculation provides for every energy in the chosen
region the values of the k vectors (in general complex) which
correspond to those energies.
2.a) A pw.x calculation provides the self-consistent potential of a
monatomic Al wire, described by a unit cell with a single atom.
2.b) A pwcond.x calculation provides the real and complex k vectors
which correspond to those energies.
3.a) A pw.x calculation provides the self-consistent potential of a two
atom tetragonal Ni(001) super-cell. Ni is described by an ultrasoft
pseudo-potential.
3.b) A pwcond.x calculation provides the real and complex k vectors which
correspond to those energies.
4.a) A pw.x calculation provides the self-consistent potential of
a perfect Al wire and of a wire (5 atoms long) with an H atom impurity.
4.b) A pwcond.x calculation gives for every energy in the chosen region
the transmittance at that energy for a perfect Al wire and for a wire
with an H impurity.