Section QPARM

• Section to define the Q parameter (crystalline order parameter) as a collective variable.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / QPARM

• This section cannot be repeated and cannot be optional.

• Subsections

  • POINT

• Keywords

  • ALPHA
  • ATOMS_FROM
  • ATOMS_TO
  • L
  • RCUT

• Keyword descriptions

  ALPHA
  	ALPHA {REAL}
  	Specifies the width of the Fermi-Dirac style smearing around RCUT.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [angstrom^-1]

  ATOMS_FROM
  	ATOMS_FROM {INTEGER} {INTEGER} ..
  	Specify indexes of atoms/points building the coordination variable.
  	This required keyword can be repeated and it expects a list of integers.
  	Alias names for this keyword: POINTS_FROM

  ATOMS_TO
  	ATOMS_TO {INTEGER} {INTEGER} ..
  	Specify indexes of atoms/points building the coordination variable.
  	This required keyword can be repeated and it expects a list of integers.
  	Alias names for this keyword: POINTS_TO

  L
  	L {INTEGER}
  	Specifies the L spherical harmonics from Ylm.
  	This required keyword cannot be repeated and it expects precisely one integer.

  RCUT
  	RCUT {REAL}
  	Specifies the distance cutoff for neighbors.
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]