SHAKETOLSOFT: Difference between revisions

Revision as of 10:15, 14 February 2026

SHAKETOLSOFT = [Real]
Default: SHAKETOLSOFT = SHAKETOL

Description: SHAKETOLSOFT specifies the soft tolerance for the SHAKE algorithm (in case VASP was compiled with -Dtbdyn).

Constrained molecular dynamics (MDALGO=1 | 2 | 3 | 4 | 5) are performed using a SHAKE algorithm.

SHAKETOL specifies the tolerance for the SHAKE algorithm. If the error for all geometric constraints does not decrease below this predefined tolerance within the allowed number of iterations (SHAKEMAXITER), VASP terminates with an error message. This behavior can be changed by defining the soft convergence tolerance SHAKETOLSOFT > SHAKETOL, in which case the algorithm will not terminate if at least accuracy specified by SHAKETOLSOFT was reached.

Revision as of 10:15, 14 February 2026 (view source) Tbucko (talk \| contribs) (Created page with "{{TAGDEF\|SHAKETOLSOFT\|[Real]\| {{TAG\|SHAKETOL}}}} Description: {{TAG\|SHAKETOLSOFT}} specifies the soft tolerance for the SHAKE algorithm (in case VASP was compiled with -Dtbdyn). ---- Constrained molecular dynamics ({{TAG\|MDALGO}}=1 {{!}} 2 {{!}} 3 {{!}} 4 {{!}} 5) are performed using a SHAKE algorithm. {{TAG\|SHAKETOL}} specifies the tolerance for the SHAKE algorithm. If the error for all geometric constraints does not...")		Revision as of 10:15, 14 February 2026 (view source) Tbucko (talk \| contribs) No edit summary Tag: Visual edit: Switched Newer edit →
Line 6:		Line 6:

	{{TAG\|SHAKETOL}} specifies the tolerance for the SHAKE algorithm.		{{TAG\|SHAKETOL}} specifies the tolerance for the SHAKE algorithm.
	If the error for all geometric constraints does not decrease below this predefined tolerance within the allowed number of iterations ({{TAG\|SHAKEMAXITER}}), VASP terminates with an error message. This behavior can be changed by defining the soft convergence tolerance {{TAG\|~~SHAKETOLSOF~~}} > {{TAG\|SHAKETOL}}, in which case the algorithm will not terminate if at least accuracy specified by {{TAG\|~~SHAKETOLSOF~~}} was reached.		If the error for all geometric constraints does not decrease below this predefined tolerance within the allowed number of iterations ({{TAG\|SHAKEMAXITER}}), VASP terminates with an error message. This behavior can be changed by defining the soft convergence tolerance {{TAG\|SHAKETOLSOFT}} > {{TAG\|SHAKETOL}}, in which case the algorithm will not terminate if at least accuracy specified by {{TAG\|SHAKETOLSOFT}} was reached.