CP2K Open Source Molecular Dynamics

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exercises:common:bs

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exercises:common:bs [2022/09/22 22:15] – jglanexercises:common:bs [2023/01/17 20:39] (current) – jglan
Line 22: Line 22:
    METHOD Quickstep    METHOD Quickstep
    &DFT    &DFT
 +      UKS
       BASIS_SET_FILE_NAME  BASIS_MOLOPT       BASIS_SET_FILE_NAME  BASIS_MOLOPT
       POTENTIAL_FILE_NAME  POTENTIAL       POTENTIAL_FILE_NAME  POTENTIAL
Line 181: Line 182:
 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 ""
  </code>  </code>
-<file python cp2k_bs2csv.py>+<file python plt_band.py>
 import numpy as np import numpy as np
 import matplotlib.pyplot as plt import matplotlib.pyplot as plt
  
-file=np.genfromtxt('band.txt')+file=np.genfromtxt('WO3.bs')
  
-bs = open ('band.txt','r')+bs = open ('WO3.bs','r')
 line = bs.readline().split() line = bs.readline().split()
 num_points, num_k_points, num_bands = int(line[3]),int(line[6]),int(line[8]) num_points, num_k_points, num_bands = int(line[3]),int(line[6]),int(line[8])
exercises/common/bs.1663884918.txt.gz · Last modified: by jglan