mirror of https://gitlab.com/QEF/q-e.git
Updated the description of Nose-Hoover chain thermostats, including the
"massive" chains Kostya git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2018 c92efa57-630b-4861-b058-cf58834340f0
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Doc/INPUT_CP
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Doc/INPUT_CP
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@ -385,8 +385,9 @@ ion_velocities CHARACTER
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ion_temperature
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ion_temperature
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CHARACTER ( default = 'not_controlled' )
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CHARACTER ( default = 'not_controlled' )
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nose = control ionic temperature using Nose
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nose = control ionic temperature using Nose-Hoover
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thermostat. see parameters "fnosep" and "tempw"
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thermostat see parameters "fnosep", "tempw",
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"nhpcl", "ndega", "nhptyp"
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rescaling = control ionic temperature via velocities
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rescaling = control ionic temperature via velocities
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rescaling. see parameter "tolp"
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rescaling. see parameter "tolp"
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not_controlled = ionic temperature is not controlled
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not_controlled = ionic temperature is not controlled
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@ -396,17 +397,27 @@ tempw REAL ( default = 300.D0 )
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value of the ionic temperature (in Kelvin) forced by the
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value of the ionic temperature (in Kelvin) forced by the
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temperature control.
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temperature control.
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meaningful only with " ion_temperature /= 'not_controlled' "
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meaningful only with " ion_temperature /= 'not_controlled' "
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"ndega" controls number of degrees of freedom used in
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temperature calculation
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fnosep REAL ( default = 1.0D0 )
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fnosep REAL ( default = 1.0D0 )
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oscillation frequency of the nose thermostat (in terahertz)
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oscillation frequency of the nose thermostat (in terahertz)
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meaningful only with " ion_temperature = 'nose' "
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meaningful only with " ion_temperature = 'nose' "
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for Nose-Hoover chain one can set frequencies of all thermostats
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for Nose-Hoover chain one can set frequencies of all thermostats
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if only first is set, the defaults for the others should be same
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( fnosep = X Y Z etc. ) If only first is set, the defaults for
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the others will be same.
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nhpcl INTEGER ( default = 1 )
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nhpcl INTEGER ( default = 1 )
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number of thermostats in the Nose-Hoover chain
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number of thermostats in the Nose-Hoover chain
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currently maximum allowed is 4
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currently maximum allowed is 4
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nhptyp INTEGER ( default = 0 )
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type of the "massive" Nose-Hoover chain thermostat
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nhptyp=1 uses a NH chain per each atomic type
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nhptyp=2 uses a NH chain per atom, this one is really great
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for extremely rapid equipartitioning (equilibration is a
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different beast)
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ndega INTEGER ( default = 0 )
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ndega INTEGER ( default = 0 )
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number of degrees of freedom used for temperature calculation
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number of degrees of freedom used for temperature calculation
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ndega <= 0 sets the number of degrees of freedom to
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ndega <= 0 sets the number of degrees of freedom to
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