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import matplotlib.pyplot as plt
%matplotlib inline
from pymatgen.util.plotting_utils import get_publication_quality_plot
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import numpy as np
import pandas as pd
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ls
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datafile2 = pd.read_csv('results_1026_1030_rank_nkpt.csv')
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datafile2.head(10)
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datafile = pd.read_csv('results_1026_1030_combine.csv')
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datafile.head(10)
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x = list(set(datafile['nkpts(1026)'].tolist()))
x
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datafile10 =datafile[(datafile['ecut(1026)']==10)]
datafile20 =datafile[(datafile['ecut(1026)']==20)]
datafile30 =datafile[(datafile['ecut(1026)']==30)]
datafile40 =datafile[(datafile['ecut(1026)']==40)]
datafile50 =datafile[(datafile['ecut(1026)']==50)]
datafile60 =datafile[(datafile['ecut(1026)']==60)]
datafile70 =datafile[(datafile['ecut(1026)']==70)]
datafile80 =datafile[(datafile['ecut(1026)']==80)]
datafile90 =datafile[(datafile['ecut(1026)']==90)]
datafile100 =datafile[(datafile['ecut(1026)']==100)]
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datakpt10 = datafile2[(datafile2['nkpts(1026)']==10)]
datakpt16 = datafile2[(datafile2['nkpts(1026)']==16)]
datakpt20 = datafile2[(datafile2['nkpts(1026)']==20)]
datakpt29 = datafile2[(datafile2['nkpts(1026)']==29)]
datakpt35 = datafile2[(datafile2['nkpts(1026)']==35)]
datakpt47 = datafile2[(datafile2['nkpts(1026)']==47)]
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x_cut_10 =datakpt10['ecut(1026)'].tolist()
y_cut_conver_10 = datakpt10['energy_difference (meV/atom)'].tolist()
x_cut_16 =datakpt16['ecut(1026)'].tolist()
y_cut_conver_16 = datakpt16['energy_difference (meV/atom)'].tolist()
x_cut_20 =datakpt20['ecut(1026)'].tolist()
y_cut_conver_20 = datakpt20['energy_difference (meV/atom)'].tolist()
x_cut_29 =datakpt29['ecut(1026)'].tolist()
y_cut_conver_29 = datakpt29['energy_difference (meV/atom)'].tolist()
x_cut_35 =datakpt35['ecut(1026)'].tolist()
y_cut_conver_35 = datakpt35['energy_difference (meV/atom)'].tolist()
x_cut_47 =datakpt47['ecut(1026)'].tolist()
y_cut_conver_47 = datakpt47['energy_difference (meV/atom)'].tolist()
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datafile10
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x_nkpts_10 = datafile10['nkpts(1026)'].tolist()
y_conver_10 = datafile10['energy_difference (meV/atom)'].tolist()
x_nkpts_20 = datafile20['nkpts(1026)'].tolist()
y_conver_20 = datafile20['energy_difference (meV/atom)'].tolist()
x_nkpts_30 = datafile30['nkpts(1026)'].tolist()
y_conver_30 = datafile30['energy_difference (meV/atom)'].tolist()
x_nkpts_40 = datafile40['nkpts(1026)'].tolist()
y_conver_40 = datafile40['energy_difference (meV/atom)'].tolist()
x_nkpts_50 = datafile50['nkpts(1026)'].tolist()
y_conver_50 = datafile50['energy_difference (meV/atom)'].tolist()
x_nkpts_60 = datafile60['nkpts(1026)'].tolist()
y_conver_60 = datafile60['energy_difference (meV/atom)'].tolist()
x_nkpts_70 = datafile70['nkpts(1026)'].tolist()
y_conver_70 = datafile70['energy_difference (meV/atom)'].tolist()
x_nkpts_80 = datafile80['nkpts(1026)'].tolist()
y_conver_80 = datafile80['energy_difference (meV/atom)'].tolist()
x_nkpts_90 = datafile90['nkpts(1026)'].tolist()
y_conver_90 = datafile90['energy_difference (meV/atom)'].tolist()
x_nkpts_100 = datafile100['nkpts(1026)'].tolist()
y_conver_100 = datafile100['energy_difference (meV/atom)'].tolist()
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fig, (ax0,ax1)=plt.subplots(nrows=2)
fig.set_size_inches(10,10)
ax0.set_title('Energy Convergence VS K-point',fontsize=24, y=1.05)
ax0.set_ylabel('Energy Difference (meV/atom)',fontsize=18)
ax0.tick_params(labelsize = 18)
ax0.set_xlabel('# of K-points',fontsize=24)
# ax0.set_yscale('log')
#plot ecut 10 data
# ax0.scatter(x_nkpts_10,y_conver_10,marker='o',alpha=0.75,s=60,c='sandybrown',label='Encut: 10 (Ry)')
# ax0.plot(x_nkpts_10,y_conver_10,c='black')
#plot ecut 20 data
ax0.scatter(x_nkpts_20,y_conver_20,marker='o',alpha=0.75,s=60,c='lime',label='Encut: 20 (Ry)')
# ax0.plot(x_nkpts_20,y_conver_20,c='black')
#plot ecut 30 data
ax0.scatter(x_nkpts_30,y_conver_30,marker='o',alpha=0.75,s=40,c='dodgerblue',label='Encut: 30 (Ry)')
# ax0.plot(x_nkpts_30,y_conver_30,c='black')
#plot ecut 40 data
ax0.scatter(x_nkpts_40,y_conver_40,marker='o',alpha=0.75,s=40,c='tomato',label='Encut: 40 (Ry)')
# ax0.plot(x_nkpts_40,y_conver_40,c='black')
#plot ecut 50 data
ax0.scatter(x_nkpts_50,y_conver_50,marker='o',alpha=0.75,s=40,c='sage',label='Encut: 50 (Ry)')
# ax0.plot(x_nkpts_50,y_conver_50,c='black')
#plot ecut 60 data
ax0.scatter(x_nkpts_60,y_conver_60,marker='o',alpha=0.75,s=40,c='blue',label='Encut: 60 (Ry)')
# ax0.plot(x_nkpts_60,y_conver_60,c='black')
#plot ecut 70 data
ax0.scatter(x_nkpts_70,y_conver_70,marker='o',alpha=0.75,s=40,c='darkviolet',label='Encut: 70 (Ry)')
# ax0.plot(x_nkpts_70,y_conver_70,c='black')
#plot ecut 80 data
ax0.scatter(x_nkpts_80,y_conver_80,marker='o',alpha=0.75,s=40,c='coral',label='Encut: 80 (Ry)')
# ax0.plot(x_nkpts_80,y_conver_80,c='black')
ax0.legend(loc='best')
ax1.set_title('Energy Convergence VS Ecut',fontsize=24, y=1.05)
ax1.set_ylabel('Energy Difference (meV/atom)',fontsize=18)
ax1.tick_params(labelsize = 18)
ax1.set_xlabel('Energy cutoff (Ry)',fontsize=24)
#plot kpts 10 data
ax1.scatter(x_cut_10,y_cut_conver_10,marker='o',alpha=0.75,s=60,c='sandybrown',label='Number of K-point: 10')
# ax1.plot(x_cut_10,y_cut_conver_10,c='black')
#plot kpts 16 data
ax1.scatter(x_cut_16,y_cut_conver_16,marker='o',alpha=0.75,s=60,c='lime',label='Number of K-point: 16')
# ax1.plot(x_cut_16,y_cut_conver_16,c='black')
#plot kpts 20 data
ax1.scatter(x_cut_20,y_cut_conver_20,marker='o',alpha=0.75,s=60,c='blue',label='Number of K-point: 20')
# ax1.plot(x_cut_20,y_cut_conver_20,c='black')
#plot kpts 29 data
ax1.scatter(x_cut_29,y_cut_conver_29,marker='o',alpha=0.75,s=60,c='maroon',label='Number of K-point: 29')
# ax1.plot(x_cut_29,y_cut_conver_29,c='black')
#plot kpts 35 data
ax1.scatter(x_cut_35,y_cut_conver_35,marker='o',alpha=0.75,s=60,c='darkviolet',label='Number of K-point: 35')
# ax1.plot(x_cut_35,y_cut_conver_35,c='black')
#plot kpts 47 data
ax1.scatter(x_cut_47,y_cut_conver_47,marker='o',alpha=0.75,s=60,c='red',label='Number of K-point: 47')
# ax1.plot(x_cut_10,y_cut_conver_47,c='black')
ax1.legend(loc='best')
ax1.set_ylim(1.8,3)
plt.subplots_adjust(hspace=0.5)
plt.show()
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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('Energy',fontsize=30,y=1.05)
ax0.set_xlabel('# of K-points',fontsize=24)
ax0.set_ylabel('Total Energy (eV)',fontsize=20)
ax0.set_ylim( -1271.51,-1271.43)
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('Energy Difference',fontsize=24,y=1.05)
ax1.set_xlabel('# of K-points',fontsize=24)
ax1.set_ylabel('Energy Converge (meV/atom)',fontsize=18)
# ax1.set_yscale('log')
ax1.set_ylim(-5,30)
ax1.annotate('Convergence < 5 meV, # of K-point: 29 ', xy=(30, 5), xycoords='data',
xytext=(0.9, 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()
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plt.show()