The CP2K project : input section MT

Section MT

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%POISSON%MT.

Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious artefacts can result if the cell is much smaller). This section can not be repeated and can be optional.

This section cites following reference: [Martyna1999]

Subsections

None

Section keywords

Keyword descriptions

ALPHA
ALPHA real
Convergence parameter ALPHA*RMIN. Default value 7.0
This optional keyword expects a real. Default value: 7.0000000000000000E+00
REL_CUTOFF
REL_CUTOFF real
Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated.Default is 2.0
This optional keyword expects a real. Default value: 2.0000000000000000E+00


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