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
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',
'wf_collect': '.true.',
},
'SYSTEM': {
'ecutwfc': 30.,
'ecutrho': 240.,
},
'ELECTRONS': {
'conv_thr': 1.e-6,