EXTERNAL_DENSITY
References: Zhao1994, Tozer1996
Section for the use of the ZMP technique on external densities. [Edit on GitHub]
Keywords
Keyword descriptions
- FERMI_AMALDI
Type: logical
Default: T
Lone keyword: T
Usage: FERMI_AMALDIDescription: Add the Fermi-Amaldi contribution to the Hartree potential. It leads to a more stable convergence.
- FILE_DENSITY
Type: string[ ]
Default: RHO_O.dat
Usage: FILE_DENSITYDescription: Specifies the filename containing the target density in *.cube format. In the MGRID section it must be imposed NGRID 1, as it works with only one grid. The number of points in each direction, and the spacing must be previously defined choosing the plane waves cut-off in section MGRID keyword CUTOFF, and the cube dimension in section SUBSYS / CELL / keyword ABC
- LAMBDA
Type: real
Default: 1.00000000E+001
Usage: LAMBDADescription: Lagrange multiplier defined in the constraint ZMP method. When starting, use small values when starting from scratch (around 5,10). Then gradually increase the values depending, restarting from the previous calculation with the smaller value. To choose the progressive values of LAMBDA look at the convergence of the eigenvalues.
- ZMP_CONSTRAINT
Type: enum
Default: COULOMB
Usage: ZMP_CONSTRAINTDescription: Specify which kind of constraint to solve the ZMP equation. The COULOMB default option is more stable.
Valid values:
COULOMBCoulomb constraint, integral of [rho_0(r)-rho(r)]/|r-r’|DIFFSimple constraint, [rho_0(r)-rho(r)]NONENo constrain imposed