VALUE MAX: Difference between revisions

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{{DISPLAYTITLE:VALUE_MAX}}
{{DISPLAYTITLE:VALUE_MAX}}{{TAGDEF|VALUE_MAX|[real array]}}


{{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 [[Precompiler_flags|-Dtbdyn]]).
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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).
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}}-file (<tt>STATUS=7</tt>) are smaller than {{TAG|VALUE_MIN}} or larger than {{TAG|VALUE_MAX}}, the simulation terminates.
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}}-file with <tt>STATUS=7</tt>.
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 tag]][[Category:Molecular Dynamics]]
[[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.

Related tags and articles

VALUE_MIN, MDALGO

Examples that use this tag