ABINIT Discussion Forums

Dear Abinit user,

I am a new user of Abinit. My Abinit version is 7.10.4.

I am doing temperature dependent resistivity calculation of hexagonal close packed (HCP) iron. By following the tutorial, http://www.abinit.org/doc/helpfiles/for ... n_eph.html, I were able to get resistivity of HCP iron in file Iron.out_ep_RHO. However the head of this file gives an error warning "the formalism is isotropic, so non-cubic crystals may be wrong".

Could I use Abinit for resistivity calculation of HCP lattice? Should I ignore this error warning?

Thank you for any suggestions!

Peng Zhang
Department of Physics, Xi'An Jiaotong university
Xi'An, Shaanxi, P.R. China

Dear Peng,

My guess is that maybe the very first implementation was only for the xx component? As now the full tensor is calculated, you may ignore this message in the header. Does the RHO tensor have roughly the hexagonal symmetry?

Best regards,
Bin

Dear Bin,

Thank you very much for your post. Sorry for my late reply.

Yes, now the RHO has hexagonal symmetry. That is, the rho_xx roughly equals to rho_yy, but different from rho_zz. I don't know if this guarantee that the code works for hexagonal lattice.

Sincerely

Peng