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In [1]:

    
import matplotlib.pyplot as plt
%matplotlib inline
from pymatgen.util.plotting_utils import get_publication_quality_plot



In [2]:

    
import numpy as np
import pandas as pd



In [3]:

    
ls









    



Q7.ipynb                    Si_50_9_10.25.out           Si_50_9_10.27.out           Si_50_9_10.29.out           Si_50_9_10.31.out           Si_50_9_10.33.out           Si_50_9_10.35.out           run_pw.py*
Si.pbe-n-kjpaw_psl.0.1.UPF  Si_50_9_10.25.pw.in         Si_50_9_10.27.pw.in         Si_50_9_10.29.pw.in         Si_50_9_10.31.pw.in         Si_50_9_10.33.pw.in         Si_50_9_10.35.pw.in
Si.pw.in.template           Si_50_9_10.26.out           Si_50_9_10.28.out           Si_50_9_10.3.out            Si_50_9_10.32.out           Si_50_9_10.34.out           analyze.py*
Si.pz-n-kjpaw_psl.0.1.UPF   Si_50_9_10.26.pw.in         Si_50_9_10.28.pw.in         Si_50_9_10.3.pw.in          Si_50_9_10.32.pw.in         Si_50_9_10.34.pw.in         results.csv



In [4]:

    
datafile = pd.read_csv('results.csv')



In [5]:

    
datafile.head(0)









    Out[5]:






  
    
      
      filename
      ecut
      nkpts
      alat
      energy
      total_force
      cpu_time
    
  
  
    
      0 
       Si_50_9_10.25.out
       50
       35
       10.25
      -93.453743
       0
       12.2
    
    
      1 
       Si_50_9_10.26.out
       50
       35
       10.26
      -93.453853
       0
       12.3
    
    
      2 
       Si_50_9_10.27.out
       50
       35
       10.27
      -93.453947
       0
       12.2
    
    
      3 
       Si_50_9_10.28.out
       50
       35
       10.28
      -93.454027
       0
       12.3
    
    
      4 
       Si_50_9_10.29.out
       50
       35
       10.29
      -93.454093
       0
       12.2
    
    
      5 
        Si_50_9_10.3.out
       50
       35
       10.30
      -93.454144
       0
       12.3
    
    
      6 
       Si_50_9_10.31.out
       50
       35
       10.31
      -93.454180
       0
       12.4
    
    
      7 
       Si_50_9_10.32.out
       50
       35
       10.32
      -93.454202
       0
       12.5
    
    
      8 
       Si_50_9_10.33.out
       50
       35
       10.33
      -93.454209
       0
       12.4
    
    
      9 
       Si_50_9_10.34.out
       50
       35
       10.34
      -93.454202
       0
       12.7
    
    
      10
       Si_50_9_10.35.out
       50
       35
       10.35
      -93.454182
       0
       12.5



In [6]:

    
x = datafile['alat'].tolist()
x









    Out[6]:





[10.25,
 10.26,
 10.27,
 10.279999999999999,
 10.289999999999999,
 10.300000000000001,
 10.31,
 10.32,
 10.33,
 10.34,
 10.35]



In [7]:

    
y_energy = datafile['energy'].tolist()
# y_conver = datafile['Force Difference (meV/Angstrom)'].tolist()



In [9]:

    
fig, (ax0,ax1)=plt.subplots(nrows=2)
fig.set_size_inches(10,10)

ax0.scatter(x, y_energy,marker='o',alpha=0.75,s=60,c='r')
ax0.plot(x,y_energy,c='black')
ax0.set_title('Forces VS K-points',fontsize=30,y=1.05)
ax0.set_xlabel('# of K-points',fontsize=24)
ax0.set_ylabel(r'Force $eV/\AA$',fontsize=20)
# ax0.set_ylim(3.80,3.89)
ax0.tick_params(labelsize = 18)

# ax1.scatter(x,y_conver,marker='o',alpha=0.75, s=60,c='b')
# ax1.plot(x,y_conver,c='black')
# ax1.set_title('Force Convergence Vs K-points',fontsize=24,y=1.05)
# ax1.set_xlabel('# of K-points',fontsize=24)
# ax1.set_ylabel(r'Force Converge $meV/\AA$',fontsize=18)
# # ax1.set_yscale('log')
# ax1.set_ylim(-1,40)
# ax1.annotate(r'Convergence < 5 $meV/\AA$ # Kpoints: 205', xy=(207, 5),  xycoords='data',
#                 xytext=(0.95, 0.95), textcoords='axes fraction',
#                 arrowprops=dict(facecolor='black', shrink=0.05),
#                 horizontalalignment='right', verticalalignment='top',fontsize=16
#                 )
# ax1.tick_params(labelsize = 18)

plt.subplots_adjust(hspace=0.5)
plt.show()



In [17]:









    Out[17]:





<matplotlib.text.Text at 0x10891e9d0>



In [18]:

    
plt.show()

	filename	ecut	nkpts	alat	energy	cpu_time
0	Si_50_9_10.25.out	50	35	10.25	-93.453743	12.2
1	Si_50_9_10.26.out	50	35	10.26	-93.453853	12.3
2	Si_50_9_10.27.out	50	35	10.27	-93.453947	12.2
3	Si_50_9_10.28.out	50	35	10.28	-93.454027	12.3
4	Si_50_9_10.29.out	50	35	10.29	-93.454093	12.2
5	Si_50_9_10.3.out	50	35	10.30	-93.454144	12.3
6	Si_50_9_10.31.out	50	35	10.31	-93.454180	12.4
7	Si_50_9_10.32.out	50	35	10.32	-93.454202	12.5
8	Si_50_9_10.33.out	50	35	10.33	-93.454209	12.4
9	Si_50_9_10.34.out	50	35	10.34	-93.454202	12.7
10	Si_50_9_10.35.out	50	35	10.35	-93.454182	12.5