Si = QE.Element(name = "Si") SiPseudo = QE.PSEUDOPOTENTIAL(path = "Si.pbe-n-kjpaw_psl.1.0.0.UPF") Si1 = QE.Atom() celldm1 = QE.Celldm1(value = 5.43070, unit = "au") # Adds pseudopotential and atoms to the element # Describes element's mass # Adds atoms and cell parameters to the cell # Positions the atoms Si.add(SiPseudo, Si1) 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)
O.add(QE.Mass(value = 15.999, unit = "amu")) Ba.add(QE.Mass(value = 137.327, unit = "amu")) Ti.add(QE.Mass(value = 47.867, unit = "amu")) O.add(QE.PSEUDOPOTENTIAL(path = "O.pbe-n-kjpaw_psl.1.0.0.UPF")) Ba.add(QE.PSEUDOPOTENTIAL(path = "Ba.pbe-spn-kjpaw_psl.1.0.0.UPF")) Ti.add(QE.PSEUDOPOTENTIAL(path = "Ti.pbe-spn-kjpaw_psl.1.0.0.UPF")) O1 = O.add(QE.Atom()) O2 = O.add(QE.Atom()) O3 = O.add(QE.Atom()) Ba1 = Ba.add(QE.Atom()) Ti1 = Ti.add(QE.Atom()) O1.add(QE.Position(vector = [0.5, 0.5, 0.], unit = "")) O2.add(QE.Position(vector = [0.5, 0., 0.5], unit = "")) O3.add(QE.Position(vector = [0., 0.5, 0.5], unit = "")) Ba1.add(QE.Position(vector = [0., 0., 0.], unit = "")) Ti1.add(QE.Position(vector = [0.5, 0.5, 0.5], unit = "")) cell.add(O1, O2, O3, Ba1, Ti1) kpoints = QE.K_POINTS(vector6 = (4, 4, 4, 0, 0, 0), unit = "automatic") sim.add(cell, O, Ba, Ti, kpoints) paramdict = { 'CONTROL': { 'calculation': 'scf', 'restart_mode': 'from_scratch',