[Wien] One more question to the previous mailing list hint: A question about unit of electric field in in0

[Martin Gmitra]

Dear prof. Blaha,

I found that the EFIELD variable in case.in0 (WIEN2k v09.1 & v08.3) produces
an analytic
triangular ramp 'zig-zag' variation of an external potential that varies
from +EFIELD/2 to
-EFIELD/2 within a unit cell.

Am I right that the electric field is then equal to 2 EFIELD/c (where c is
the lattice constant
along z-direction) ?

Does it not mean that in your previous discussion from May 23, 2008, please
see below,
the values of the electric field is two times the 173 kV/mm and not four
times?

With the best regards,
Martin Gmitra


Fri May 23 08:29:30 CEST 2008

You must multiply by 4 ! (because field varies from +100 to -100 and
since it is a zig-zag, it varies in half the period)

zhao schrieb:

> Dear Prof. P. Blaha,
>
> In your paper, PRB-63-165205(2001), you say that external potential
> 100mRy corresponds to 700 kV/mm. When I tried to get this unit
> transformation, I was confused by something. The following is my
> problem.
> --------------------------------------------------
> c=8*sqrt(3)*a0
> a0=5.65 Angs
> Efield= 0.1Ry/c=0.1*13.6V/(8*sqrt(3)*a0)= 173 kV/mm
> --------------------------------------------------
>
> I cannot get 700 kV/mm. Can you tell me what's wrong with myself?
> Thank you very much.
>
>
> Best wishes,
>
> Sincerely,
> Yong-Hong Zhao
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