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["zyg" <zhengyg@126.com>]

Dear all,

 

I'm trying to understand the procedure to calculate the IFC matrix.

 

(1) I found that, in the subroutine cart29.F90, expressions for the full Born dynamical

 charge and piezoelectric tensors differ from those equations [(28) and (30)] defined in

doc/vanderbilt-anaddb-notes.pdf. It seems that minus signs in the two equations are

 thrown away, however, the one in susceptibility [eq. (24)] is kept in the calculation, why?

 

(2) Why is a factor of 1/two_pi applied to electric field pertubations (in cart39.F90)?

 

Thanks.

 

Regards,

 

Yonggang

 

DUT

 

 

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