CUTOFF_CALIB

Parameters for the calibration of the energy cutoff by minimizing the errors due to finite cutoff and minimax approximation. Implemented as bisection of error(minimax) - error(cutoff). Not implemented for non-orthorhombic cells. [Edit on GitHub]

Keywords

• DELTA

• EPS

• MAX

• MIN

Keyword descriptions

DELTA

Type: real
Default: 9.00000000E-001

Description: Relative widening of cutoff interval in case starting values are not valid.

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EPS

Type: real
Default: 1.00000000E-002

Description: Relative cutoff precision required to stop calibration.

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MAX

Type: real
Default: 1.00000000E+004

Description: Initial guess of upper bound for cutoff.

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MIN

Type: real
Default: 1.00000000E+001

Description: Initial guess of lower bound for cutoff.

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