Hi David.
On 1/5/12 10:34 AM, David Egger wrote:
"The electrode must be oriented along the z-axis and the unit cell along
the z-direction must be large enough so that orbitals within the unit
cell only interact with a single nearest neighbor cell (the size of the
unit cell can thus be derived from the range of support for the orbital
basis functions)."
How do you know if that's the case? Can I see this in the output
"internal auxiliary supercell"?
Yes, you can. The third number if the internal auxiliary supercell must
be 2.
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones CientÃficas (CSIC)
Campus de Bellaterra
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 5801853 ext. 347
e-mail: [email protected]
http://www.icmab.es/dmmis/leem/
Man, the dope's that there's still hope
