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https://github.com/NehZio/Crystal-MEC
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111 lines
1.8 KiB
Markdown
111 lines
1.8 KiB
Markdown
# Writing an INPUT file
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There is no obligation to put any order in the keywords
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## MANDATORY KEYWORDS
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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
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nAtom1 labelAtom1 nAtom2 labelAtom2 ...
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...
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NRETTAP
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* NPATTERN nPattern1 nPattern2 ...
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* LATTICE
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a cell_parameter_a
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b cell_parameter_b
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c cell_parameter_c
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alpha cell_angle_alpha
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beta cell_angle_beta
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gamma cell_angle_gamma
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* ATOMS label charge neighbours radius_of_the_coordination_sphere ...
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* SYMOP
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x,y,z
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...
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POMYS
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* GENERATOR
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**NEVER PUT 1.000 AS FRACTIONNAL OCCUPATION, PUT 0.000 INSTEAD**
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atom1 x_frac y_frac z_frac
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...
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ROTARENEG
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* END_OF_INPUT
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## OPTIONNAL KEYWORDS
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* NOINFRAG
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label x y z
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...
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GARFNION
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* TRANSLATE x y z
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Crystal MET has some trouble finding specific pattern, sometimes forcing a translation can help finding it
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* CENTER atom1 atom2 ...
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Will chose the atom (or the center of the atoms) as the center of the sphere
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* X_AXIS atom1 atom2 ...
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Will chose the atom (or the center of the atoms) as the x axis
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* Y_AXIS atom1 atom2 ...
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Will chose the atom (or the center of the atoms) as the y axis
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* Z_AXIS atom1 atom2 ...
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Will chose the atom (or the center of the atoms) as the z axis
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* NOTINPP atoms not in the first shell
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* COLOR
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Shows the bath sorted with colors
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* NOCOLOR
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Shows the bath sorted by atoms
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* SEEFRAG
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Shows the fragment once found (recommended)
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* OPTIMIZATION
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Will use an optimization method to set the total charge to 0 by slightly changing the charges of the outer shell atoms
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* EVJEN
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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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* SYMMETRY [C2x C2y C2z xOy xOz yOz i]
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Symmetry operations in the fragment and bath to be applied to everyhing
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