In [1]:
%matplotlib inline
import numpy as np
import matplotlib as mpl
from pymatgen.util.plotting_utils import get_publication_quality_plot
from pyqe.qe_output import *
mpl.rcParams['axes.linewidth']=3
mpl.rcParams['lines.markeredgewidth']=3
mpl.rcParams['lines.linewidth']=2
mpl.rcParams['lines.markersize']=5
mpl.rcParams['xtick.major.width']=3
mpl.rcParams['xtick.major.size']=8
mpl.rcParams['xtick.minor.width']=3
mpl.rcParams['xtick.minor.size']=4
mpl.rcParams['ytick.major.width']=3
mpl.rcParams['ytick.major.size']=8
mpl.rcParams['ytick.minor.width']=3
mpl.rcParams['ytick.minor.size']=4
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from pymatgen.core.composition import Composition
def get_kpts_plot(formula,tol=5):
c = Composition(formula)
n = c.num_atoms
b = BasicAnalyzer('%s_kpts.csv' % formula,'nkpts',1/n)
df = analyze_kgrid(b)
plt = get_convergence_plot(df,'kgrid','energy',tol)
plt.ylabel('Energy (meV/atom)')
plt.xlabel('$k$ in $k\\times k\\times k$ grid')
plt.tight_layout()
return plt
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plt_cu = get_kpts_plot('Cu')
plt_cu.savefig('Cu_kpts.pdf')
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plt_au = get_kpts_plot('Au')
plt_au.savefig('Au_kpts.pdf')
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plt_ca = get_kpts_plot('Cu2Au2')
plt_ca.savefig('Cu2Au2_kpts.pdf')
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plt_c3a = get_kpts_plot('Cu3Au')
plt_c3a.savefig('Cu3Au_kpts.pdf')
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plt_ca3 = get_kpts_plot('CuAu3')
plt_ca3.savefig('CuAu3_kpts.pdf')
In [8]:
from pymatgen.phasediagram.entries import PDEntry
from pymatgen.phasediagram.pdmaker import PhaseDiagram
def get_pd_entry(formula):
b = BasicAnalyzer('%s_kpts.csv' % formula,'nkpts',1.0/1000)
energy = b['energy'][-1]
return PDEntry(formula,energy)
def get_pd_entry_dict():
entry_dict = {}
for formula in ['Cu','Cu3Au','Cu2Au2','CuAu3','Au']:
entry_dict[formula] = get_pd_entry(formula)
return entry_dict
def get_pd():
entry_dict = get_pd_entry_dict()
return PhaseDiagram(entry_dict.values())
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from pymatgen.phasediagram.plotter import PDPlotter
pd = get_pd()
pdict = get_pd_entry_dict()
pdp = PDPlotter(pd,show_unstable=True)
plt_pd = pdp.get_plot()
plt_pd.ylim(-0.07,0.01)
plt_pd.ylabel('$\\Delta H_{\\rm f}$ (eV/atom)',fontweight='normal')
plt_pd.xlabel('$x$ in Cu$_{1-x}$Au$_x$',fontweight='normal')
plt_pd.tight_layout()
plt_pd.savefig('fe.pdf')
for f in ['Cu3Au','Cu2Au2','CuAu3']:
print f,pd.get_form_energy_per_atom(pdict[f])*1000
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