VALUE MAX: Difference between revisions
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[[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.