[QE-users] Time constant of Nose-Hoover chain

Sergio Castaneda Ramirez scastanr at unal.edu.co
Mon Jan 27 05:25:49 CET 2020


Dear experts,

I am carrying out a NVT simulation for a hydrated anion-exchange membrane
segment using cp.x. I am using Nose-Hoover chains as thermostat and I need
to show if the thermostat is interacting strong or weakly with the system
via the time constant of the thermostat.

Therefore, I cordially want to ask you if the time constant of the
thermostat is directly reported in one of the output files of cp.x or, if
not reported, how could I estimate it from output information? Also, I want
to ask you, how could I infer if thermostat is interacting strong or weakly
according to the magnitude of the time constant?

Thanks a lot in advance,

Sergio
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