[Wien] Plotting the trace file

Gavin Abo gsabo at crimson.ua.edu
Tue Aug 5 19:23:27 CEST 2014

I would suggest making 3D plots of the data.  For example, plot the 
chemical potential (Ef) vs temperature (T) vs Seebeck coefficient (S).  
Then, any curve of points to create a 2D plot or point value of interest 
from the data can be more easily chosen by you from the 3D plot.

To quickly create an 3D plot, you could try using gnuplot in a Linux 

username at computername /home/username ls
addblanks.awk  data.trace
username at computername /home/username gnuplot
gnuplot> set xlabel "Ef[Ry]"; set ylabel "T [K]"; set zlabel "S"; splot 
"<awk -f addblanks.awk data.trace" using 1:2:5 with lines
gnuplot> exit

data.trace - a copy of the output trace file from BoltzTraP
addblanks.awk - an awk script that helps format the data (adds blank 
lines) for gnuplot 

using 1:2:5 - uses column 1, column 2, and column 5, respectively, in 
the data.trace file

addblanks.awk (contents of awk script file shown below between the 
dashed lines)
/^[[:blank:]]*#/ {next} # ignore comments (lines starting with #)
NF < 3 {next} # ignore lines which don't have at least 3 columns
$1 != prev {printf "\n\n"; prev=$1} # print blank lines
{print} # print the line

On 8/5/2014 9:14 AM, Banaras Khan wrote:
> Dear Members
> Using the BoltzTraP code interfaced to WIEN2k, the output trace file 
> contain a variation of chemical potential as well as temperature 
> variation e.g from 50 to 800 K where the temperature of this range 
> appears repeatedly. So while plotting for a specific range of 
> temperature from 50 to 800 K one can take what value of chemical 
> potential?????
> Thank you very much
> Banaras Khan
> Graduate Student

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