[CPMD-list] one question

[Ari.P.Seitsonen at iki.fi]

> a warning message appeared in the output file:
> 
> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
> ?WARNING! XC FUNCTIONALS INCONSISTENT FOR h.pp
> ?!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
> 
> does it mean that my pseudopotential file is wrong? I used fhi98PP
> to create this pp file, and just recast it. so if it is wrong, what
> more should I do to the output file of fhi98PP?

It means that the XC functional used to generate the pseudo potential
and the functional which you want to use in CPMD are not the same; it
could be more or less serious: Some of the XC functionals in CPMD are
just minor variations of each others, e.g. the LDA part is evaluated
using Perdew-Wang'92, Perdew-Zunger'7? or the Pade-interpolation
formula. If this is the case, the resulting error is usually small,
however if your pseudos were generated e.g. with PBE and you try to
use BLYP, the error might become serious. I suggest you to see what
are the two functionals (pp & CPMD-input), and look if the difference
is significant or not.

  (Sorry for not making the added lines for 'psgen' not 100 % and
maybe also not 100 % operational/full-proof!)

    Ciao,

       apsi

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