VALUE MAX: Difference between revisions
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Description: {{TAG|VALUE_MAX}} sets the upper limits for the monitoring of geometric parameters (in case VASP was compiled with [[Precompiler_flags|-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} | 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 geometric 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 geometric 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. | ||
Revision as of 13:59, 28 April 2014
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 geometric 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.