energy = brentOut[1]
a = np.sqrt(volume / c)
return a, c / a, energy
if __name__ == '__main__':
# volPercRange = scipy.linspace(0.1, 3.0, 29)
volPercRange = scipy.linspace(0.2, 2.4, 12)
# !!!!!! Make sure you have correct starting scf.in at equilibrium
qe = QECalc('config.ini')
a0 = qe.structure.lattice.a
c0 = qe.structure.lattice.c
apar = [a0]
c_apar = [c0 / a0]
# obtain total energy at equilibrium:
qe.pwscfLauncher()
energy = qe.getTotalEnergy()
print volPercRange
for volPrcnt in volPercRange:
print "Optimizing volume at " + str(volPrcnt) + "% expansion"
a, c_a, e = hexVolOpt(a0, c0 / a0, volPrcnt)
print e, a, c_a
apar.append(a)
c_apar.append(c_a)
energy.append(e)
print "a:"
print apar
print "c/a:"
print c_apar
print "Energy:"
print energy
energy = brentOut[1]
a = np.sqrt(volume/c)
return a, c/a, energy
if __name__ == '__main__':
# volPercRange = scipy.linspace(0.1, 3.0, 29)
volPercRange = scipy.linspace(0.2, 2.4 , 12)
# !!!!!! Make sure you have correct starting scf.in at equilibrium
qe = QECalc('config.ini')
a0 = qe.structure.lattice.a
c0 = qe.structure.lattice.c
apar = [a0]
c_apar = [c0/a0]
# obtain total energy at equilibrium:
qe.pwscfLauncher()
energy = qe.getTotalEnergy()
print volPercRange
for volPrcnt in volPercRange:
print "Optimizing volume at " + str(volPrcnt) + "% expansion"
a, c_a, e = hexVolOpt(a0, c0/a0, volPrcnt)
print e, a, c_a
apar.append(a)
c_apar.append(c_a)
energy.append(e)
print "a:"
print apar
print "c/a:"
print c_apar
print "Energy:"
print energy
