Here's a little guide on how to write the input file


MANDATORY KEYWORDS

CIF system.cif

BATH bath_radius

PSEUDO first_shell_radius

OUTPUT output_file_name

PATTERN nAtom1 labelAtom1 nAtom2 labelAtom2 ...  (little tricky there, if there is more than 1 atom1, you have to put it another time)

NPATTERN nPattern

LATTICE
a .
b .
c .
alpha .
beta .
gamma .

ATOMS label charge neighbours radius_of_the_neighbouring_sphere ...

DIST 
atom1 atom2 distance 
...
TSID

END_OF_INPUT



OPTIONNAL KEYWORDS

TRANSLATE x y z

CENTER  atom1 atom2 ...

X_AXIS atom1 atom2 ...

Y_AXIS  atom1  atom2 ...

Z_AXIS atom1  atom2 ...

NOTINPP atoms not in the first shell

COLOR  see the bath sorted with colors

NOCOLOR see the bath sorted by atoms

SEEFRAG  see the fragment once found (recommended)

OPTIMIZATION  to optimize the total charge of the bath to be 0 by slightly changing the charges of the outer shell atoms