next up previous contents index
Next: HILLS_H, HILLS_W, and HILLS_BIN Up: INCAR tags Previous: LBLUEOUT   Contents   Index


SHAKETOL and SHAKEMAXITER

Parameters controlling the SHAKE algorithm. If the error for all geometric constraints does not decrease below the predefined tolerance within a maximal allowed number of iterations, the program terminates with an error message.

SHAKETOL=[real] tolerance for the SHAKE algorithm

Default
SHAKETOL=1e-5

SHAKEMAXITER=[int] maximal number of iterations for the SHAKE algorithm.

Default
SHAKEMAXITER=1000



N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at