import numpy as np
from osp.core.namespaces import QE
from osp.core.utils import pretty_print
from osp.wrappers.quantumespresso.qe_session import qeSession
# Creates simulation
sim = QE.Simulation()
k = QE.K_POINTS(vector6 = (7, 7, 7, 0, 0, 0), unit = "")
# Creates a cell, the element Silicon, a pseudopotential, two atoms and cell parameters
SiCell = QE.Cell()
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
sim = QE.Simulation() root = "" session = qeSession(root) quantum_espresso_wrapper = QE.QEWrapper(session = session) quantum_espresso_wrapper.add(sim) cell = QE.Cell() alat = 4. cellParams = cell.add(QE.CellParams(tensor2 = [[1., 0., 0.,], [0., 1., 0.,], [0., 0., 1.,]], unit = "alat")) cell.add(QE.Celldm1(value = alat, unit = "")) O = QE.Element(name = "O") Ba = QE.Element(name = "Ba") Ti = QE.Element(name = "Ti") 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())