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ehermes/Pd-_fch_corehole.py

Created March 19, 2015 20:18
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Pd-_fch_corehole.py
from gpaw.atom.generator2 import main as Gen
setup_Pd_fch = Gen(argv=[
'-f', 'PBE',
'-w',
'-s',
'Pd',
'-t', 'fch3d',
'-r', '2.3,2.5,2.2',
'-e', '11',
'-C', '[(1, 0, 2, -889.327215), (2, 0, 2, -130.948120), (2, 1, 6, -117.536025), (3, 0, 2, -24.254908), (3, 1, 6, -19.847129), (3, 2, 10, -12.902825), (4, 0, 2, -3.382028), (4, 1, 6, -2.095100), (4, 2, 10, -0.281093), (5, 0, 1, -0.156105)]',
'--core-hole', '3d,1.0',
])
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