Thermal conductivity for cubic materials

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

Moderators: mverstra, joaocarloscabreu

Locked
Ashish
Posts: 12
Joined: Fri Nov 18, 2011 10:08 am

Thermal conductivity for cubic materials

Post by Ashish » Wed Oct 18, 2017 12:55 pm

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
Attachments
telphon_1.in
telphon_1.in
(1.34 KiB) Downloaded 414 times
telph_2.in
telphon_2.in
(106 Bytes) Downloaded 355 times
telphon_3.in
telphon_3.in
(467 Bytes) Downloaded 371 times
telphon_4.in
telphon_4.in
(944 Bytes) Downloaded 353 times
telphon_5.in
telphon_5.in
(1.28 KiB) Downloaded 347 times

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: Thermal conductivity for cubic materials

Post by mverstra » Thu Oct 26, 2017 1:54 pm

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.
Matthieu Verstraete
University of Liege, Belgium

Ashish
Posts: 12
Joined: Fri Nov 18, 2011 10:08 am

Re: Thermal conductivity for cubic materials

Post by Ashish » Fri Oct 27, 2017 12:15 pm

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
Attachments
t89.in
(1.04 KiB) Downloaded 368 times
t89.log
(17.21 KiB) Downloaded 355 times
t89.out
(4.42 KiB) Downloaded 346 times
telphon_6.in
(1.33 KiB) Downloaded 361 times
telphon_6.out
(4.33 KiB) Downloaded 370 times

mverstra
Posts: 655
Joined: Wed Aug 19, 2009 12:01 pm

Re: Thermal conductivity for cubic materials

Post by mverstra » Fri Oct 27, 2017 12:33 pm

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.
Matthieu Verstraete
University of Liege, Belgium

Locked