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exercises:2017_uzh_cmest:band [2017/10/17 10:59] jglanexercises:2017_uzh_cmest:band [2017/10/17 11:03] 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 loaded directly into MATLAB for example, you can use the script ''cp2k_bs2csv.py'' from below, which when passed a band structure file ''graphene.bs'' as an argument will write files ''graphene.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-setN.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.
  
 <file python cp2k_bs2csv.py> <file python cp2k_bs2csv.py>
exercises/2017_uzh_cmest/band.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1