ravi,
you are correct. make sure volume is in m^3......
s.auluck
> Dear SIESTA users,
>
> I am trying to do the calculation of piezoelectric coefficients for bulk
> ZnO
> with a unit cell consisting of 4 atoms.
> Coefficient (d33) is calculated as the slope of polarization vs strain
> curve. Strain is dimensionless and therefore the units of d33 is same as
> that of polarization.
>
> In SIESTA output, the polarization is expressed in Debye units (1 Debye =
> 3.33 X 10e-30 C-m). To convert it to C/m^2 (standard unit used for d33), I
> am diving by the volume of the unit cell. Is that correct or am I missing
> something?
>
> Thanks in advance.
>
> Ravi
>
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Prof. Sushil Auluck Phone:+91-512-6797092/6148
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