[Wien] About the calculation of the elastic constant!

[Jian Zhu]

Hi, dear prof. Blaha and dear all users of wien2k,
      I have several problems on the calculation of elastic constant of
cubic lattice to ask you for your confirmation and help.
      Which is correct, strvect(i,j)=privect(i,j)*(I+strten(i,j)) and
strvect(i,j)=(I+strten(i,j))*privect(i,j)?
Here, privect(i,j) is the primitive vector of original lattice，strvect(i,j)
is the primitive vector of distorted lattice, strten(i,j) is strain tensor,
and I is an identity matrix.
     Thank you very much.
     Best regards.

Sincerely,

Jian Zhu





Scoool of Materials Science and Engineering
Central South University
Jian Zhu
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