Requests for technical support from the VASP group should be posted in the VASP-forum.


From Vaspwiki
Jump to navigationJump to search

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.

Related Tags and Sections


Examples that use this tag