VALUE MIN: Difference between revisions
Vaspmaster (talk | contribs) (Created page with '{{TAGDEF|VALUE_MIN|[real array]}} Description: {{TAG|VALUE_MIN}} sets the lower limits for the monitoring of geometric parameters (in case VASP was compiled with [[Precompiler_f…') |
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Revision as of 14:02, 28 April 2014
VALUE_MIN = [real array]
Description: VALUE_MIN sets the lower 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.