1.7 KiB
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