Crystal-MET/DOC.md

Writing an INPUT file

There is no obligation to put any order in the keywords

MANDATORY KEYWORDS

• BATH bath_radius

• PSEUDO first_shell_radius

• OUTPUT output_file_name

• PATTERN nAtom1 labelAtom1 nAtom2 labelAtom2 …

Not that, if you have more than once the Atom1, you will have to place it again at the end (for example, 5 Ir 8 Sr 6 O 5 Ir)

• NPATTERN nPattern

• LATTICE a cell_parameter_a b cell_parameter_b c cell_parameter_c alpha cell_angle_alpha beta cell_angle_beta gamma cell_angle_gamma

• ATOMS label charge neighbours radius_of_the_coordination_sphere …

• SYMOP x,y,z … POMYS

• GENERATOR atom1 x_frac y_frac z_frac … ROTARENEG

• END_OF_INPUT

OPTIONNAL KEYWORDS

• TRANSLATE x y z

Crystal MET has some trouble finding specific pattern, sometimes forcing a translation can help finding it

• CENTER atom1 atom2 …

Will chose the atom (or the center of the atoms) as the center of the sphere

• X_AXIS atom1 atom2 …

Will chose the atom (or the center of the atoms) as the x axis

• Y_AXIS atom1 atom2 …

Will chose the atom (or the center of the atoms) as the y axis

• Z_AXIS atom1 atom2 …

Will chose the atom (or the center of the atoms) as the z axis

• NOTINPP atoms not in the first shell

• COLOR

Shows the bath sorted with colors

• NOCOLOR

Shows the bath sorted by atoms

• SEEFRAG

Shows the fragment once found (recommended)

• OPTIMIZATION

Will use an optimization method to set the total charge to 0 by slightly changing the charges of the outer shell atoms

• 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