[CPMD-list] question

[Ari.P.Seitsonen at iki.fi]

Dear Carlos,

> I have one question about theory of CPMD:
> 
> Not understanding what is GNMAX, GNORM and CNSTR in geometry optimization.
> I find information about its?

Reading the code a bit (gsize.F,cnstfc.F):

GNMAX = max_{I,a} { F_Ia } = largest absolute component of force on any atom
GNORM = Sum_I (F_Ia)^2 / Sum_I = average force on the ions
CNSTR = max_{I,a} { F^constr_Ia } = largest absolute component of
      force due to constraints on any atom

    Greetings,

       apsi

PS The constraints during GEOMETRY OPTIMISATION are not reliable
  anyway, if someone wants to optimise geometries with constraints
  please consider doing molecular dynamics annealing the ions (and
  electrons), with already a low initial temperature

-- 
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 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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