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https://github.com/NehZio/Crystal-MEC
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61 lines
1.0 KiB
Plaintext
61 lines
1.0 KiB
Plaintext
Here's a little guide on how to write the input file
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MANDATORY KEYWORDS
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CIF system.cif
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BATH bath_radius
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PSEUDO first_shell_radius
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OUTPUT output_file_name
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PATTERN nAtom1 labelAtom1 nAtom2 labelAtom2 ... (little tricky there, if there is more than 1 atom1, you have to put it another time)
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NPATTERN nPattern
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LATTICE
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a .
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b .
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c .
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alpha .
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beta .
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gamma .
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ATOMS label charge neighbours radius_of_the_neighbouring_sphere ...
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DIST
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atom1 atom2 distance
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...
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TSID
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END_OF_INPUT
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OPTIONNAL KEYWORDS
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TRANSLATE x y z
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CENTER atom1 atom2 ...
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X_AXIS atom1 atom2 ...
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Y_AXIS atom1 atom2 ...
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Z_AXIS atom1 atom2 ...
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NOTINPP atoms not in the first shell
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COLOR see the bath sorted with colors
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NOCOLOR see the bath sorted by atoms
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SEEFRAG see the fragment once found (recommended)
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OPTIMIZATION to optimize the total charge of the bath to be 0 by slightly changing the charges of the outer shell atoms
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EVJEN simili Evjen method to calculate the charge of the atom on the outer shell, note that OPTIMIZATION and EVJEN keywords can not be used together
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