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A separate utility to compute structure factor #234

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qzhu2017 opened this issue Oct 11, 2023 · 1 comment

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qzhu2017 commented Oct 11, 2023

Operate on the ASE.atoms level,
But can also be accessed from pyxtal.

qzhu2017 closed this as completed in

8f1af94

Owner Author

qzhu2017 commented Nov 12, 2023

from pyxtal import pyxtal
from ase.build import bulk
a1 = bulk('Cu', 'fcc', a=3.6, cubic=True)
x = pyxtal()
x.from_seed(a1)
for hkl in [(1,0,0), (0,1,0), (1, 1, 0), (2, 2, 0), (1, 1, 1), (2, 2, 2), (2, 0, 0)]:
    print(hkl, x.get_structure_factor(hkl))

(1, 0, 0) -2.4492935982947064e-16j
(0, 1, 0) -2.4492935982947064e-16j
(1, 1, 0) 0j
(2, 2, 0) (4+9.797174393178826e-16j)
(1, 1, 1) (4+7.347880794884119e-16j)
(2, 2, 2) (4+1.4695761589768238e-15j)
(2, 0, 0) (4+4.898587196589413e-16j)

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