MT

References: Martyna1999

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). [Edit on GitHub]

Keywords

• ALPHA

• REL_CUTOFF

Keyword descriptions

ALPHA: real = 7.00000000E+000

Usage: ALPHA real

Convergence parameter ALPHA*RMIN. Default value 7.0 [Edit on GitHub]

REL_CUTOFF: real = 2.00000000E+000

Usage: 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 [Edit on GitHub]