[Pw_forum] about the pwcond.x calculation

[Alex Smogunov]

Dear Pankaj.
All depends on scf calculation which you perform first before pwcond.
If it was non spin-polarized - you should specify iofspin = 1
or nothing (iofspin = 2 will probably crash ...), if it was spin-polarized
you specify 1 (2) for up (down) spin as you have said.
regards,
Alexander


Le 5 mars 2012 06:46, pankaj sahota <pankajsahota at gmail.com> a écrit :

> Hi,
>
> I am new to transport calculation. I am calculating the the quantum
> conductance of wires. There is one tag "iofspin" whose default value is
> one. I would like to know that if I do not give the iofspin tag then will
> it be a non spin polarized calculation of it will calculate the
> transmission for up spin and setting iofspin=2 will calculate the down spin.
>
> Waiting for your reply.
> Thanks and regards.
> Pankaj.
>
> --
> Pankaj Kumar
> DST Project Fellow(Ph.D.)
> Department of Physics
> The LNM IIT Jaipur
> Mob. No. +91 9736694726
>
>
>
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