SHAKEMAXITER
SHAKEMAXITER = [Integer]
Default: SHAKEMAXITER = 1000
Description: SHAKEMAXITER specifies the maximum number of iterations in the SHAKE algorithm (in case VASP was compiled with -Dtbdyn).
Constrained molecular dynamics (MDALGO=1 | 2) are performed using a SHAKE algorithm.[1]
If the error for all geometric constraints does not decrease below a predefined tolerance (SHAKETOL) within the allowed number of iterations, VASP terminates with an error message. The aforementioned maximum number of iterations is set by means of the SHAKEMAXITER tag.