voluPhon = VoluPhon("config.ini", prcntVol)
voluPhon.setA(a_range[indexRange], 'polynom', 1, True)
c_range = a_range*c_a_range
voluPhon.setC(c_range[indexRange], 'polynom', 1, True)
# Generate phonon doses from different fc files
# for i in indexRange:
# os.system('cp ' + str(i) + '_' + fc_name + ' ' + fc_name)
# qecalc.matdynLauncher()
# os.system('cp ' + matdynfldos + ' ' + str(i) + '_' + matdynfldos )
#plot free energies:
for temperature in temperatures:
lines = ''
phonon = []
for i,v in zip(indexRange, prcntVol):
axis, dos = qecalc.getPhononDOS(str(i) + '_' + matdynfldos)
phonTherm = PhononThermodynamics(axis, dos)
Cv = phonTherm.Cv(temperature)
phonon.append(phonTherm.freeEnergy(temperature))
totalFreeEnergy = e_total[i] + phonon[-1]
lines = lines + '%f %f %f %f %f\n'%(v, \
totalFreeEnergy, e_total[i], phonon[-1], Cv)
file = open(str(temperature) + '_free_energy.out', 'w')
file.write(lines)
file.close()
freeEnergy = FreeEnergy(prcntVol, e_total, phonon)
optPrcntVolume = freeEnergy.minimizeTotalFreeEnergy(finePrcntVol[0], finePrcntVol[-1])
print "\nOptimized lattice parameters:"
a = voluPhon.a.fittedValue(optPrcntVolume)
c = voluPhon.c.fittedValue(optPrcntVolume)
voluPhon = VoluPhon("config.ini", prcntVol)
voluPhon.setA(a_range[indexRange], 'polynom', 1, True)
c_range = a_range * c_a_range
voluPhon.setC(c_range[indexRange], 'polynom', 1, True)
# Generate phonon doses from different fc files
for i in indexRange:
os.system('cp ' + str(i) + '_' + fc_name + ' ' + fc_name)
qecalc.matdynLauncher()
os.system('cp ' + matdynfldos + ' ' + str(i) + '_' + matdynfldos)
#plot free energies:
for temperature in temperatures:
lines = ''
phonon = []
for i, v in zip(indexRange, prcntVol):
axis, dos = qecalc.getPhononDOS(str(i) + '_' + matdynfldos)
phonTherm = PhononThermodynamics(axis, dos)
Cv = phonTherm.Cv(temperature)
phonon.append(phonTherm.freeEnergy(temperature))
totalFreeEnergy = e_total[i] + phonon[-1]
lines = lines + '%f %f %f %f %f\n'%(v, \
totalFreeEnergy, e_total[i], phonon[-1], Cv)
file = open(str(temperature) + '_free_energy.out', 'w')
file.write(lines)
file.close()
freeEnergy = FreeEnergy(prcntVol, e_total, phonon)
optPrcntVolume = freeEnergy.minimizeTotalFreeEnergy(
finePrcntVol[0], finePrcntVol[-1])
print "\nOptimized lattice parameters:"
a = voluPhon.a.fittedValue(optPrcntVolume)
