def update_volume(line):
if line.startswith(" unit-cell volume"):
volume = float(line.split()[3])
cuds_entity = sim.get(oclass=QE.Cell)[0].get(oclass=QE.Volume)
if cuds_entity:
cuds_entity[0].value = volume
cuds_entity[0].unit = "au^3"
else:
sim.get(oclass=QE.Cell)[0].add(
QE.Volume(value=volume, unit="au^3"))
[0., 0.5, 0.5]], unit = "") SiCell.add(Si1, SiParams) Si1.add(QE.Position(vector = (0, 0, 0), unit = "")) SiCell.add(celldm1) # Specifies the values of the cell parameters # Adds cell and element to simulation sim.add(SiCell) sim.add(Si) sim.add(k) sim.add(QE.Pressure(value = 100, unit = "kbar")) sim.add(QE.StressTensor(tensor2 = np.zeros((3, 3)), unit = "kbar")) root = "" SiCell.add(QE.Volume(value = 22, unit = "au^3")) sim.add(QE.TotalEnergy(value = -434, unit = "Ry")) q = QE.QPoint(vector = (0, 0, 0), unit = "", calculate = True) sim.add(q) q.add(QE.Mode(number = 3)) q.add(QE.Mode(number = 2)) q.add(QE.Mode(number = 1)) sim2 = QE.Simulation() fd = QE.Cell() sim2.add(fd) fd.add(QE.Volume(value = 33, unit = "au^3")) sim2.add(QE.TotalEnergy(value = -432, unit = "Ry")) with qeSession(root) as session: