Section EXTERNAL_DENSITY

• Section for the use of the ZMP technique on external densities.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / EXTERNAL_DENSITY

• This section cannot be repeated.

• This section cites the following references: [TOZER1996] [ZHAO1994]

• Subsections

  • none

• Keywords

  • FERMI_AMALDI
  • FILE_DENSITY
  • LAMBDA
  • ZMP_CONSTRAINT

• Keyword descriptions

  FERMI_AMALDI
  	FERMI_AMALDI {Logical}
  	Add the Fermi-Amaldi contribution to the Hartree potential.It leads to a more stable convergence.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  FILE_DENSITY
  	FILE_DENSITY {Word} ...
  	Specifies the filename containing the target density in *.cube format.In the MGRID section it must be imposed NGRID 1, as it works with onlyone grid. The number of points in each direction, and the spacing mustbe previously defined choosing the plane waves cut-off in section MGRIDkeyword CUTOFF, and the cube dimention in section SUBSYS / CELL / keyword ABC
  	This keyword cannot be repeated and it expects a list of words.
  	Default value: RHO_O.dat

  LAMBDA
  	LAMBDA {Real}
  	Lagrange multiplier defined in the constraint ZMP method. When starting, usesmall values when starting from scratch (around 5,10). Then gradually increasethe values depending, restarting from the previous calculation with the smallervalue. To choose the progressive values of LAMBDA look at the convergence of the eigenvalues.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+01

  ZMP_CONSTRAINT
  	ZMP_CONSTRAINT {Keyword}
  	Specify which kind of constraint to solve the ZMP equation. The COULOMB defaultoption is more stable.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: COULOMB
  	List of valid keywords: COULOMB Coulomb constraint, integral of [rho_0(r)-rho(r)]/|r-r'| DIFF Simple constraint, [rho_0(r)-rho(r)] NONE No constrain imposed