Plotting electrical, thermal conductivities, Seebeck coefficient, figure of merit from quantum espresso outputs

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Jewel Jelil Popular answer

I am also new to Boltztrap,

First is this link, very useful, try the steps he mentioned:

https://blog.levilentz.com/boltztrap-tutorial-for-quantum-espresso/

http://www.icams.de/content/research/software-development/boltztrap/

I also followed the youtube video and installed it...

Hope this is helpful. If you have Qs, plz let me know.

Best regards

Jewel

Subramanian Krishnaveni

Hi Jewel, to under stand about each column in trace file check the bolt trap user guide. I am plotting graphs by using Ms excel. you can write a automated program for plotting graph in excel . I did not try in origin software.

All the best.

Jewel Jelil

Thank you very much for the explanation, I am familiar using xmgrace for plotting, I read the user guide I have, but it only shows which parameters are they and their units, I would like to have more detailed explanations of the columns. Could you please send me the user guide you have so that I can extract the information quickly and plot them.

Thank you!!

Anatolie Casian

I recommend you to plot in Origin. It needs to open Origin software, copy in columns the date for electr., thermal cond. e.t.c. separately, activate the columns, find the option Plot, and choose Plot Line. After that it needs to edit graphics. Success.

Thank you very much for this option!

I also found some useful commands such as:

grep '0.22950' case.trace > fermi.dat

where 0.22950 is the fermi energy in Ry.

awk '{print $1, $2}' case.trace > out.dat

where $1 means first column in .trace file

Then use xmgrace to plot them. :)

Thank you very much!

Michael Babalola

Hi Jewel in my case I use gnuplot it makes my graphs look great. If I may ask I also use quantum espresso but I am interested in how to use boltztrap to calculate thermoelectric properties. I will be grateful if you can give me a guideline on how to install the software and carry out calculation. Thanks in advance. Hope to collaborate with you

Thank you so much Jewel I will give it a try

Dr K Ganga Prasad

Hi,

First import case.trace file into excel and copy the data into new document with the name of case.dat.

Then run compile( I attached the file) (Before that you should use command: chmod +x compile )

Change the .gp file according to your convenience. (Attached the file).

Please analyze these script according to your data.

Just run the compile file, you will get all the plots.

Before that you must install texlive-full in your system.

Thank you. All the best.

Hello Kotagiri Gangaprasad

Thank you very much for the detailed explanations, I will also try the steps you have showed.

Neelesh Gupta

Hello Kotagiri Gangaprasad Sir,

I fallowed the method that you mentioned and installed texlive-full aslo. But did not any output file. Please tell me the detailed method. I will be thanks full to you.

Mazhar Ullah

qti plot is also very easy software for calculating thermoelectric property of the materials..

Jayanta Bera

I have run the BoltzTrap after the calculation from Quantum Espresso and able to get .trace file and also the conductivity tensor and Hall tensor files. In the .trace file there are so many chemical potentials with all the values of Seebeck coefficient, conductivity etc. My question is which value of the chemical potentials should I take for plotting temperature dependent conductivity or other properties? Should I take the chemical potential value at the fermi level?

Esmaeil Pakizeh

Make a file with the suffix sh with the desired name extract.sh and write inside it:

for i in 50 100 150 200 250 300 350 400 450 500 550 600 650 700 750 800

awk "{if (\$2 ~ /$i/) {print \$0; }}" $1 | awk '{print $3, "\t" , $9}' > $i.txt

done

Then use the following command to run the file.

./extract.sh nameoftrace.trace

Somesh Patel

Hello Jayanta Bera ,

Yes, these are to be plotted at fermi level.

Thanks.

Sylvester Makumi

Try https://github.com/K4ys4r/BoltzGnu by using gnuplot

Abhinav Nag

The best way is to extract data from trace file and using fortran or python programing you can arrange the data accordingly and can plot them using xmgrace .

example for Seebeck coefficient you just made a program which will only read that column containing seebeck coefficient values and just plot that data file wrt to desired parameters you want to plot.