from QuantumATK import *
import pylab

x_list = numpy.linspace(0,1,11)
a_list = []

for x in x_list:
    filename = 'ingaas-x%i.hdf5' %(x*100)
    bulk_configuration = nlread(filename,BulkConfiguration)[-1]
    a = bulk_configuration.bravaisLattice().a().inUnitsOf(Ang)
    print(a)
    a_list.append(a)

a_InAs_0K = 6.05008
a_GaAs_0k = 5.64161

pylab.figure()
pylab.plot(x_list,a_list,'ro',label='VCA, PBEsol-SG15M')
pylab.plot(x_list,6.0583-0.405*(1-x_list),'k',label='Ioffe, 300 K.')
pylab.plot([0,1],[a_GaAs_0k,a_InAs_0K],'bs',ms=8,label='Vurgaftman, 0 K')
pylab.xlabel('x',fontsize=14)
pylab.ylabel('Lattice constant  (Ang.)',fontsize=14)
pylab.grid('on')
pylab.legend(loc=0)

pylab.show()