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i.e. calc_setup['parameters']['crystal']['scf']['fock_mixing'] = {'BROYDEN': [0.00001, 85, 2]} gives 1e-05 in the input file (expected verbatim 0.00001)
calc_setup['parameters']['crystal']['scf']['fock_mixing'] = {'BROYDEN': [0.00001, 85, 2]}
1e-05
0.00001
The text was updated successfully, but these errors were encountered:
Doesn't CRYSTAL understand 1e-05?
Sorry, something went wrong.
@ansobolev it does! Just reads ugly.
akvatol
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i.e.
calc_setup['parameters']['crystal']['scf']['fock_mixing'] = {'BROYDEN': [0.00001, 85, 2]}
gives1e-05
in the input file (expected verbatim0.00001
)The text was updated successfully, but these errors were encountered: