ABINIT Discussion Forums

Hello to all

I am trying to calculate resistivity, thermal conductivity for TiC (cubic, NaCl structure) using Elphon tutorial of the abinit. I have successfully run upto 5th step. However, after completion of step 5, relevent files (*A2F*, *RHO, *WTH) are not coming.

May be something is missing in my input files. Can anyone help me in correcting / identifying the problem. I am attaching my input files.

A part from this, I am also trying to calculate these properties for hexagonal system. Therefore, I request you all to suggest me also for the correct input file for hexagonal material.


thanks in advance

Ashish

1) The tutorial does not activate the transport part. Check test files v5-85-90 or so, and the _tr input variables.

2) eph gets you the electronic thermal conductivity. For TiC this will be 0 if it's an insulator, and a large part of the full kappa comes from the phonon heat conductivity.

To,
Matthieu Verstraete
University of Liege, Belgium

Sir,
Thank you for your response. I have seen tutorial V5/t89.in it contains transport variable (ifltransport). I have tried to run transport properties using t89.in and telphon_6.in.

Again it showing error as informations are missing in the DDB.

I am sending *in *out and *log files as attachment. Please help me in correcting my input file.

thanks in advance

Ashish

Your DDB and/or GKK files are probably incomplete, as the code complains. Check you have set rfatpol to 1 natom, and that all files have been included. You probably left the defaults for the tutorials and tests, which is just for 1 atom.