Parameters for extracting potential

calculation.potential.whatPotential

key word

:

calculation.potential.whatPotential

possible values

:

Hartree, Coulomb, Vh, Vdh;

Effective, Veff;

ExchangeCorrelation, Vxc;

NeutralAtom, Vna.

default value

:

Hartree

description

:

If Hartree, Coulomb, Vh, Vdh, the delta_Hartree

potential will be provided.

If Effective, Veff, the effective potential, i.e.

summation of delta_Hartree and exchange-correlation

potential, will be provided.

If ExchangeCorrelation, Vxc, the exchange-correlation

potential will be provided.

If NeutralAtom, Vna, the summation of all neutral

atomic potential will be provided.

Note that only the calculated results are provided, and

no actual calculation is to be performed.

an example

:

calculation.potential.whatPotential = Hartree

Effective, Veff,

ExchangeCorrelation, Vxc,

NeutralAtom, Vna

calculation.potential.gridIndex

key word

:

calculation.potential.gridIndex

possible values

:

1\(\times\)3 cell array of 1\(\times\)n integer array

default value

:

that for all central cell grids

description

:

this parameter is used to determine a subset of the

central cell grids, potential value on the subset will

be provided. For example, when gridIndex = {[3,4], [5],

[6,7,8]}, the potential values at 2*1*3

= 6 points of (3,5,6), (3,5,7), (3,5,8), (4,5,6),

(4,5,7), (4,5,8) will be provided.

an example

:

calculation.potential.gridIndex = {10:20, 15, 10:20}

calculation.potential.plot

key word

:

calculation.potential.plot

possible values

:

true or false

default value

:

false

description

:

If true, a plot will be given after the calculation.

an example

:

calculation.potential.plot = true