SHAKEMAXITER: Difference between revisions
No edit summary |
|||
| (One intermediate revision by the same user not shown) | |||
| Line 20: | Line 20: | ||
---- | ---- | ||
[[Category:INCAR tag | [[Category:INCAR tag]][[Category:Advanced molecular-dynamics sampling]] | ||
Latest revision as of 14:15, 16 October 2024
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.