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exercises:2017_uzh_cmest:band [2017/10/17 11:08] jglanexercises:2017_uzh_cmest:band [2017/10/17 11:10] jglan
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   * How many orbital energies do you get and why? Try to change the input to get more unoccupied orbitals.   * How many orbital energies do you get and why? Try to change the input to get more unoccupied orbitals.
  
-To convert the band structure file to a file which can be plotted directly, you can use the script ''cp2k_bs2csv.py'' from below, which when passed a band structure file ''WO3.bs'' as an argument will write files ''WO3.bs-setN.csv'' for each set containing the K-Point coordinates and the energies in one line.+To convert the band structure file to a file which can be plotted directly, you can use the script ''cp2k_bs2csv.py'' from below, which when passed a band structure file ''WO3.bs'' as an argument will write files ''WO3.bs-set-1.csv'' for each set containing the K-Point coordinates and the energies in one line.
  
-To plot the ''WO3.bs-setN.csv'' file, you can either load it into $MATLAB$ or use $GNUPLOT$ command line.+To plot the ''WO3.bs-set-1.csv'' file, you can either load it into $MATLAB$ or use $GNUPLOT$ command line.
 <code>gnuplot>set yrange [-8:14] <code>gnuplot>set yrange [-8:14]
 gnuplot>plot for [i=4:23] "WO3.bs.set-1.csv" u 0:i w l t "" gnuplot>plot for [i=4:23] "WO3.bs.set-1.csv" u 0:i w l t ""
exercises/2017_uzh_cmest/band.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1