ABINIT Discussion Forums

Hello ABINIT Users
Does anyone know how to calculate the thermal conductivity?
For calculation of thermodynamical properties of materials there are some sample files or tutorials but I did not find any about thermal conductivity.
Please let me know if there is any sample file,example,tutorial or useful document.
Regards,Payam Norouzzadeh

There are (at least) 2 contributions to the thermal conductivity: the lattice and the electron-phonon parts. The former can not be calculated with abinit, though it is the dominant contribution at high T.

The latter can, in the el-phon part of anaddb. Go through the elphon tutorial _thoroughly_ and check the "ifltransport" flag for anaddb. You need even better integration grids than for normal el-ph, and the calculations are very delicate to converge in general - you have been warned...

Tests v5/89 and v6/76 and 77 test transport coefficients in el-phon.

have fun

Matthieu