def update_pressure(line): if line.startswith(" Computing"): try: pressure = float(lines[i + 2].split()[5]) except: pressure = float(lines[i + 4].split()[5]) cuds_entity = sim.get(oclass=QE.Pressure) if cuds_entity: cuds_entity[0].value = pressure cuds_entity[0].unit = "kbar" else: sim.add(QE.Pressure(value=pressure, unit="kbar"))
Si.add(QE.Mass(value = 28.085, unit = "amu")) SiParams = QE.CellParams(tensor2 = [[0.5, 0.5, 0.], [0.5, 0., 0.5], [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"))