Dear Dr. Sclauzero
I appreciate your reply. It is so helpful.
Best Regards
Khadije
On Mon, Apr 14, 2014 at 6:11 PM, Sclauzero Gabriele <
gabriele.sclauzero at mat.ethz.ch> wrote:
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> Dear Dr. Sclauzero
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> Thanks a lot for your help and suggestion. I studied mentioned examples
> and
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' and prefixs='au'. Could you tell if I am in right
Dear Khadije,
If you withheld the atomic positions is difficult to understand
your problem and give suggestions. I guess the one below is the
scattering region. What about the leads? If you specify prefixt, then
you need to use bdl to compute transmission (assuming that your cell
also con
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 Alexande
Dear PW users
I am trying to calculate transmission coefficient of a molecular wire
using espresso-5.0.2. The output returns with the error
%%
Error in routine init_orbitals (1):
Too big atomic spheres
%%
Below is the inp
