On Thu, Sep 01, 2016 at 11:15:32PM -0700, Yundi Quan wrote:
> What's the sign convention used in the output files of critic2? I notice
> that there are positive and negative values in both vcoul.cube and
> rho.cube. Maybe it is OK to have both positive and negative vcoul.cube. But
> what does it mean to have both positive and negative date in rho.cube? Or
> is it just numerical inaccuracy?

It should be, as rho >= 0. I should not worry if it is *quite* close to xero.
Otherwise, please, tell me the lowest value you find.

Best,
     Víctor Luaña
--
     .  .    "Las mujeres suelen ser menos fanáticas que los hombres,
    / `' \    más prácticas y más responsables." 
   /(o)(o)\   --John Carlin (ElPaís, 2016-07-03)
  /`. \/ .'\  Women USE to be less fanatical than men, more practical
 /   '`'`   \ and more responsible."
 |  \'`'`/  |
 |  |'`'`|  | "let's hope our world learns from UK what political lies
  \/`'`'`'\/   and false patrioterism can comdemn a generation to suffer"
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:  <vic...@fluor.quimica.uniovi.es>  !
! phone: +34-985-103491  fax: +34-985-103125 !
+--------------------------------------------+
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