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

Alexandre Smogunov smogunov at sissa.it
Sat Sep 12 18:11:19 CEST 2009


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
>



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