From 33c52fd7ca3acaea3e791c4c1bb84a18cf109d6e Mon Sep 17 00:00:00 2001 From: kkudin Date: Wed, 13 Jul 2005 02:29:31 +0000 Subject: [PATCH] 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 --- Doc/INPUT_CP | 17 ++++++++++++++--- 1 file changed, 14 insertions(+), 3 deletions(-) diff --git a/Doc/INPUT_CP b/Doc/INPUT_CP index 87eaa97c2..a541bafa4 100644 --- a/Doc/INPUT_CP +++ b/Doc/INPUT_CP @@ -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