[Pw_forum] How to control number of slabs in pwcond calculation?

[Alexandre Smogunov]

Dear Hui Wang.
There is no simple way to control the number of slabs.
By default it is equal to nr3s, the number of smooth mesh points
in the z direction (direction of transport),
as defined in PW and which is controlled by the cut-off
energy for pseudo wave functions.
Anyway, I do not think there is any reason to change
nrz by hands (not by changing the cut-off energy) ...

Quoting xirainbow <nkxirainbow at gmail.com>:

> Dear all:      I find the following content at
> "/espresso-4.0.4/examples/example12/results/al.cond.out" file.
> *" nrz                      =           21*
> *.........*
> *    k slab    z(k)  z(k+1)     crossing(iorb=1,norb)*
> *    1   0.0000 0.0673 0.0673   111100000000*
> *.........*
> *   20   1.2793 1.3467 0.0673   000001111111*
> *   21   1.3467 1.4140 0.0673   000000001111  "*
>
>      I want to know, at *.cond.in input file, how to control the number of
> slabs along z direction in left, right lead and scattering region,
> respectively.
>      By the way, what is the meaning of "crossing(iorb=1,norb)"?

it is 1 (or 0) if the nonlocal orbital iorb intersects (or not) the
corresponding slab.

Regards,
Alexander


>
>      Thanks in advance :)
>
>
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>



----------------------------------------------------------------
   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/