84 lines
2.7 KiB
Python
84 lines
2.7 KiB
Python
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# coding: utf8
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import numpy as np
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from ase.build import bulk
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from ase.lattice.tetragonal import SimpleTetragonalFactory
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from msspec.calculator import MSSPEC, XRaySource
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from msspec.utils import hemispherical_cluster, get_atom_index
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import logging
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logging.basicConfig(level=logging.INFO)
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do_ped = False
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# Define a Rocksalt Factory class (to tetragonalize the unit cell)
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class RocksaltFactory(SimpleTetragonalFactory):
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bravais_basis = [[0, 0, 0], [0.5, 0.5, 0], [0.5, 0, 0.5], [0, 0.5, 0.5],
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[0, 0, 0.5], [0.5, 0, 0], [0, 0.5, 0], [0.5, 0.5, 0.5]]
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element_basis = (0, 0, 0, 0, 1, 1, 1, 1)
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Rocksalt = RocksaltFactory()
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a0 = 4.09
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a_perp = 4.25
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MgO = Rocksalt(('Mg', 'O'),
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latticeconstant={'a': a0, 'c/a': a_perp/a0},
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size=(1,1,1))
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for atom in MgO:
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atom.set('mean_square_vibration', 0.01)
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atom.set('forward_angle', 20.)
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if atom.symbol == 'Mg':
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atom.tag = 1
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atom.set('mt_radius', 0.63)
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else:
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atom.tag = 2
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atom.set('mt_radius', 1.415)
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#cluster = hemispherical_cluster(MgO, emitter_tag=1, emitter_plane=1, planes=4, diameter=4.5*a0)
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cluster = hemispherical_cluster(MgO, emitter_tag=1, emitter_plane=1, planes=2)
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cluster.absorber = get_atom_index(cluster, 0, 0, 0)
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#cluster.edit()
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#exit()
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if do_ped:
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calc = MSSPEC(spectroscopy='PED', algorithm='inversion')
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else:
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calc = MSSPEC(spectroscopy='AED', algorithm='inversion')
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calc.set_atoms(cluster)
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calc.muffintin_parameters.ionicity = {'Mg': 0.1, 'O': -0.1}
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calc.tmatrix_parameters.exchange_correlation = 'hedin_lundqvist_complex'
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calc.tmatrix_parameters.lmax_mode = 'true_ke'
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#calc.tmatrix_parameters.tl_threshold = 1e-6
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calc.source_parameters.energy = XRaySource.AL_KALPHA
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calc.source_parameters.theta = -55.
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calc.source_parameters.phi = -55.
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calc.detector_parameters.angular_acceptance = 2.
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calc.detector_parameters.average_sampling = 'high'
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calc.calculation_parameters.scattering_order = 4
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calc.calculation_parameters.RA_cutoff = 2
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calc.calculation_parameters.path_filtering = 'forward_scattering'
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calc.calculation_parameters.off_cone_events = 1
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calc.calculation_parameters.vibrational_damping = 'averaged_tl'
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calc.calculation_parameters.vibration_scaling = 3.
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if do_ped:
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calc.muffintin_parameters.interstitial_potential = 14
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data = calc.get_theta_scan(phi=0, theta=np.arange(-5, 60.5, 0.5),
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level='2p',
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kinetic_energy=1200)
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else:
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data = calc.get_theta_scan(phi=0, theta=np.arange(-5, 60.5, 0.5),
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edge='KL2L2', multiplet='1D2',
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kinetic_energy=1200)
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data.save('results.hdf5')
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