[Pw_forum] what is the different pseudopotential?

[Jianping Dai]

Dear Sclauzero,

Thanks a lot!




2009/4/9 Gabriele Sclauzero <sclauzer at sissa.it>

>
> Jianping Dai wrote:
> > Dear All,
> >
> > I am a new user of PWSCF. I want to the difference between the two
> > pseudopotentials:
> >
> >
> > *Zn.pbe-van.UPF*
> > <http://www.quantum-espresso.org/pseudo/1.3/UPF/Zn.pbe-van.UPF>
> > (*details*
> > <
> http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Zn.pbe-van.UPF>)
> >
> >        Perdew-Burke-Ernzerhof (PBE) exch-corr
> >        Vanderbilt ultrasoft
> >
> > *Zn.bp-van_ak.UPF*
> > <http://www.quantum-espresso.org/pseudo/1.3/UPF/Zn.bp-van_ak.UPF>
> > (*details*
> > <
> http://www.quantum-espresso.org/pseudo/upfdetails.php?upf=Zn.bp-van_ak.UPF
> >)
> >
> >
> >        Becke-Perdew gradient-corrected functional
> >        Vanderbilt ultrasoft
> >               author: ak
> >
> > It just generated by differnent author?
>
> No, I think they use different exchange and correlation functional. In
> order to understand
> which XC functional has been used to build a PP file (before using it), you
> should look
> inside the file itself (which is plain ASCII text).
> In this case you would find these strings:
>
> In Zn.pbe-van.UPF:
>  SLA  PW   PBE  PBE    PBE  Exchange-Correlation functional
>
> while in Zn.bp-van_ak.UPF:
>  SLA  PZ   B88  P86    BP   Exchange-Correlation functional
>
> The first two codes indicate exchange and correlation functionals for the
> local spin
> density, while the third and fourth for the gradient corrected part. The
> fifth is the
> identification code for the whole functional (if existing).
> These codes are those reported, for instance, at the beginning of the
> output of a pw.x
> calculation.
> Each code is mapped to an integer defined inside Modules/functionals.f90.
> These codes are
> then used to access the corresponding formulas for the exchange and
> correlations parts,
> which you can find inside flib/functionals.f90 and
> flib/lsda_functionals.f90 for the
> spin-polarized versions.
>
> HTH
>
> GS
>
> >
> >
> >
> > Thanks!
> >
> >
> > ------------------------------------------------------------------------
> >
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>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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