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
terminal:
username@computername /home/username ls
addblanks.awk data.trace
username@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
[http://stackoverflow.com/questions/11928194/gnuplot-connects-endpoint-of-data]
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)
-------------------------------------------------------------------------
#addblanks.awk
/^[[: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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