VALUE MAX: Difference between revisions
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{{DISPLAYTITLE:VALUE_MAX}} | {{DISPLAYTITLE:VALUE_MAX}}{{TAGDEF|VALUE_MAX|[real array]}} | ||
Description: {{TAG|VALUE_MAX}} sets the upper limits for the monitoring of geometric parameters (in case VASP was compiled with [[Precompiler options#-Dtbdyn|-Dtbdyn]]). | |||
Description: {{TAG|VALUE_MAX}} sets the upper limits for the monitoring of geometric parameters (in case VASP was compiled with [[ | |||
---- | ---- | ||
For {{TAG|MDALGO}}=1 {{!}} 2, the geometric parameters defined in the {{FILE|ICONST}} | For {{TAG|MDALGO}}=1 {{!}} 2, the geometric parameters defined in the {{FILE|ICONST}} file may be monitored without being subjected to a constraint or bias potential (<tt>STATUS=7</tt> in the {{FILE|ICONST}}-file). | ||
If all values of monitored parameters defined in the {{FILE|ICONST}} | If all values of monitored parameters defined in the {{FILE|ICONST}} file (<tt>STATUS=7</tt>) are smaller than {{TAG|VALUE_MIN}} or larger than {{TAG|VALUE_MAX}}, the simulation terminates. | ||
Upper limits for monitored coordinates, must be supplied for each geometric parameter in the {{FILE|ICONST}} | Upper limits for monitored coordinates, must be supplied for each geometric parameter in the {{FILE|ICONST}} file with <tt>STATUS=7</tt>. | ||
== Related tags and articles == | == Related tags and articles == | ||
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[[Category:INCAR | [[Category:INCAR tag]][[Category:Molecular dynamics]] | ||
Latest revision as of 14:36, 7 April 2022
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.