Dear SIESTA community
I attempt to perform conductance calculations on a heterostructure with
two interfaces, (slab geometry) which was previously relaxed and then
the SCF calculation produced correct results.
I use SIESTA v4.1-b4, Compiler version: ifort (IFORT) 18.0.5 20180823,
PARALLEL version.
However, although the SIESTA cycle in the transport calculation
converges and the Harris, KS and Free energies are negative, TS starts
from (huge) positive energy values, then the calculation converges
according to the DM tolerance criterion, the energies are still
positive, the forces on atoms are huge and the populations on orbitals
are wrong. The leads are cut from the electrodes, so that the scattering
region comprises the interfaces and the leads still are about one
nanometer long each.
I would greatly appreciate your comments to solve this issue.
Thank you,
Neculai
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N. Plugaru
National Institute for R&D in Microtechnologies (IMT-Bucharest)
Simulation, Modelling and Computer-Aided Design - Laboratory L5
126A, Erou Iancu Nicolae Street, 077190, Ilfov
Bucharest, ROMANIA
E-mail: neculai.plug...@imt.ro
Tel: +4021 269 0777
https://www.imt.ro
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