[Pw_forum] Too big atomic spheres error

[Sclauzero Gabriele]

Dear Dr. Sclauzero

Thanks a lot for your help and suggestion. I studied mentioned examples and changed my input files. I separated electrodes in another file with prefix='au', molecule with prefix='adn' and pwcond.x with prefixl='au', prefixs='adn'

So fast! Please have a look at Alexander's notes too:
http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/lectures.pdf


and prefixs='au'.

Did you mean prefixr='au'?
Anyway, if you use ikind=1 (identical leads) you just need prefixl and prefixs.

Now you need to check che complex band structure of your lead (with ikind=0 for prefixl='au').
Then compare it to the one of the left part of the scattering cell (which must incorporata an "extension" of the lead leads on both sides) by using prefixt and bdl (again with ikind=0).



Could you tell if I am in right way, please?






Dr. Gabriele Sclauzero
Materials Theory - ETHZ
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
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