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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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kkudin 2005-07-13 02:29:31 +00:00
parent 2c8f42d69b
commit 33c52fd7ca
1 changed files with 14 additions and 3 deletions
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Doc/INPUT_CP
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@ -385,8 +385,9 @@ ion_velocities CHARACTER
ion_temperature
CHARACTER ( default = 'not_controlled' )
nose = control ionic temperature using Nose
thermostat. see parameters "fnosep" and "tempw"
nose = control ionic temperature using Nose-Hoover
thermostat see parameters "fnosep", "tempw",
"nhpcl", "ndega", "nhptyp"
rescaling = control ionic temperature via velocities
rescaling. see parameter "tolp"
not_controlled = ionic temperature is not controlled
@ -396,17 +397,27 @@ tempw REAL ( default = 300.D0 )
value of the ionic temperature (in Kelvin) forced by the
temperature control.
meaningful only with " ion_temperature /= 'not_controlled' "
"ndega" controls number of degrees of freedom used in
temperature calculation
fnosep REAL ( default = 1.0D0 )
oscillation frequency of the nose thermostat (in terahertz)
meaningful only with " ion_temperature = 'nose' "
for Nose-Hoover chain one can set frequencies of all thermostats
if only first is set, the defaults for the others should be same
( fnosep = X Y Z etc. ) If only first is set, the defaults for
the others will be same.
nhpcl INTEGER ( default = 1 )
number of thermostats in the Nose-Hoover chain
currently maximum allowed is 4
nhptyp INTEGER ( default = 0 )
type of the "massive" Nose-Hoover chain thermostat
nhptyp=1 uses a NH chain per each atomic type
nhptyp=2 uses a NH chain per atom, this one is really great
for extremely rapid equipartitioning (equilibration is a
different beast)
ndega INTEGER ( default = 0 )
number of degrees of freedom used for temperature calculation
ndega <= 0 sets the number of degrees of freedom to