Hi Asmaa S. J. M. Al-Ragehey

Did you plot electrical and electronic thermal conductivities figures Vs Temperature?

Which version of BoltzTraP are you using ? I assume you are using the last version 1.2.5. In principle, to get the temperature dependence, you need to fix the carrier density, as for a doped semiconductor where all the impurities (donors/acceptors) are ionized. This will allow BoltzTraP to calculate the related chemical potential and properties at a given temperature for that specific carrier density. The carrier densities need to be written in the .intrans input file. The end of the input should look like this:

BOLTZ

0.4

600. 25.

-1

TETRA

No

9 # Number of fixed carrier densities

-1.00E+21 -1.00E+20 -1.00E+19 -1.00E+18 0.00E+00 1.00E+18 1.00E+19 1.00E+20 1.00E+21 # The carrier densities to be considered

At the end of the calculation, two additional files with the _fixdoping suffix will be written, corresponding to the different carrier densities set in the input files (in my example, 9)

Hello Sébastien Lemal ,

yes, I use the latest version boltztrap-1.2.5.

The end of my .intrans input file is:

BOLTZ # execution mode (only BOLTZ software is supported)

.15 # (efcut) energy range of chemical potential

800. 50. # Tmax, spacing of the temperature grid

-1 # energyrange tapes given each DOS output sig_xxx and dos_xxx (xxx is the tape number)

HISTO # DOS calculation method. Another possibility is TETRA

No # do not use the model for relaxation time

3 #The number of doping level coefficients will be generated for

-1.e16 0.0d0 1.e16 # Values of the doping levels (in carriers / cm ^ 3

But the calculation I'm doing does not correspond to a doped material.

So, normally, the data will be in the .condtens file?

And my question remains valid, what are the steps to obtain the transport properties according to the temperature?

The data should be in the *condtens_fixdoping and *trace_fixdoping files, corresponding to n = -1e16, n = 0 and n = 1e16 carriers/cm-3. For the undoped case, it should be the second data-set. If those files are not there after running the calculation, then there must be an issue.

After running the calculation, i got many out put files;

*.condtens_fixdoping *.halltens_fixdoping *.trace_fixdoping *.trace *.halltens *.condtens *.sigxx *.sigxxx *.transdos *.v2dos *.engre *.tracedos *.outputtrans and BoltzTraP.def.

So i shoud use the *trace_fixdoping file !

Yes, this is what you should do. In this file, the data is sorted according to carrier density and temperature.

Thank you so much Sébastien Lemal

Hello,

you can plot conductivity as a function of temperature for a fixed value of energy level(Ry), using command :

plot "

Hello Mr. Supriya Ghosal ,

I made alrady this plot. but I get only one curve that refere to the direction a.

For me, I want to do the plot for the three directions and my problem is how to do it with the other directions along b and c ?

Should I redo the same process by highlighting the directions? and what changes do I need to get them?

Thanks in advance.

Yes, you just change the fixed quantity in '$1' or $2'. For an example: for a fixed temperature if you want to calculate the variation of conductivity as a function of chemical potential then type in gnuplot terminal..

plot "