NHC NRESPA: Difference between revisions
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== Related tags and articles == | == Related tags and articles == | ||
{{TAG|NHC_PERIOD}}, [[NHC thermostat]] | {{TAG|NHC_PERIOD}}, {{TAG|NHC_NS}}, [[NHC thermostat]] | ||
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[[Category:INCAR tag]][[Category:Thermostats]] | [[Category:INCAR tag]][[Category:Thermostats]] | ||
Latest revision as of 13:32, 17 May 2023
NHC_NRESPA = [integer]
Default: NHC_NRESPA = 1
Description: The number of subdivisions of the integration step used in propagation of thermostat variables in Nosé-Hoover–chain (NHC) thermostat.
NHC_NRESPA sets the number of subdivisions of the integration step used in propagation of thermostat variables in Nosé-Hoover–chain (NHC) thermostat. This might be needed in accurate calculations where, due to rapidly varying terms appearing in thermostat variables propagators could cause significant drifts of total energy (including energy contributions due to thermostat), which is a conserved quantity.
Related tags and articles
NHC_PERIOD, NHC_NS, NHC thermostat