VALUE MAX: Difference between revisions

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[[The_VASP_Manual|Contents]]
[[The_VASP_Manual|Contents]]


[[Category:INCAR]][[Category:Dynamics]]
[[Category:INCAR]][[Category:Molecular Dynamics]]

Revision as of 17:24, 15 February 2019

VALUE_MAX = [real array] 

Description: VALUE_MAX sets the upper limits for the monitoring of geometric parameters (in case VASP was compiled with -Dtbdyn).


For MDALGO=1 | 2, the geometric parameters defined in the ICONST-file may be monitored without being subjected to a constraint or bias potential (STATUS=7 in the ICONST-file).

If all values of monitored parameters defined in the ICONST-file (STATUS=7) are smaller than VALUE_MIN or larger than VALUE_MAX, the simulation terminates.

Upper limits for monitored coordinates, must be supplied for each geometric parameter in the ICONST-file with STATUS=7.

Related Tags and Sections

VALUE_MIN, MDALGO

Examples that use this tag


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