Hello,
I am following the examples from the tutorial "Siesta/TranSiesta Tutorial,
Tel Aviv, September 8-11, 2014" at SIESTA site (link
<http://departments.icmab.es/leem/siesta/tlv14/index.html>).
>From this tutorial, in example 09, there is an script that do all the
needed calculation and at the end, generate a file "IV.dat" with the
calculated current.
The calculations done in this tutorial are for the spin unpolarized case,
i.e. there is only one current.
I am doing spin polarized calculations, i.e., there are two current (one
for each spin polarization).
The output from TBTRANS for the two polarization are mixed in the same file.
My questions:
- Is possible to instruct TBTRANS to output all the files separately for
each spin?
OR
- How can I get both currents from the TBTRANS single output to
automatically create the IV.dat?
Attached is the script used in the tutorial. On it, they used the following
command to get the value of the current:
I=`grep Current $sys.tbt-out-V${V//./_} | awk '{print $5}'`
printf "%f\t%f\n" $V $I >> IV.dat
[]'s,
Camps
#!/bin/bash
. ./source.sh
dir=09-IV
sys=stackingfault
pushd $dir
# First calculate the electrode
pushd elec
echo "Calculating the electrode..."
$_ts < elec.fdf > elec.out
echo "Done..."
popd
# This will run all biases
setV() {
local V=$1 ; shift
# calculate number of points
local N=$(echo "define abs(i) {
if (i < 0) return (-i)
return (i)
};
abs($V) / 0.0125" | bc)
sed -i -e "s/TS.Voltage.*/TS.Voltage $V eV/gi" $sys.fdf
sed -i -e "s/TS.biasContour.NumPoints.*/TS.biasContour.NumPoints $N/gi"
$sys.fdf
# In principle you need to correct the number of points for
# tbtrans (due to the bias-window integration).
# In this case we use a fixed integration seperation
# which means that you have the same precision for the integral
}
# First we run for the zero bias case (equilibrium)
rm -f $sys.[^f]*
echo "Calculating for 0V..."
setV 0. # set the bias
$_ts < $sys.fdf > $sys.out-V0
# Save the density matrix for zero bias (then we can use
# this as a guess for the following bias)
cp $sys.TSDE V0.TSDE
echo "Calculating the current using tbtrans for 0V..."
tbtrans < $sys.fdf > $sys.tbt-out-V0
mv $sys.AVTRANS $sys.AVTRANS-V0
# Clean up
rm *.T*GF*
for pm in + - ; do
sign=""
[ "$pm" == "-" ] && sign=$pm
# Restore the density matrix from 0V
cp V0.TSDE $sys.TSDE
for V in 0.15 0.3 0.45 0.6 0.75 0.9 ; do
echo "Calculating for $sign$V V..."
setV $sign$V # set the bias
$_ts < $sys.fdf > $sys.out-V$sign${V//./_}
echo "Calculating the current using tbtrans for $V V..."
tbtrans < $sys.fdf > $sys.tbt-out-V$sign${V//./_}
mv $sys.AVTRANS $sys.AVTRANS-V$sign${V//._}
# Clean up
rm *.T*GF*
done
done
# Clean up weird files... ;)
rm INPUT_TMP* fdf-*
# Create the I-V curve
echo "# Bias[V] Current[A]" > IV.dat
for V in -0.9 -0.75 -0.6 -0.45 -0.3 -0.15 0 0.15 0.3 0.45 0.6 0.75 0.9 ; do
I=`grep Current $sys.tbt-out-V${V//./_} | awk '{print $5}'`
printf "%f\t%f\n" $V $I >> IV.dat
done
echo "Done with collecting information, plot the file IV.dat to see the I-V
curve..."
popd
