[Pw_forum] How to create a new pseudo potential with virtual.x?

[Yue-Wen Fang]

Dear Axel,

    Based on your reply, I chose two similar Pseudo Potentials namely
N.pbe-van-bm.UPF and O.pbe-van-bm.UPF and have succeeded in generating a
new mixed PP. But, how to confirm the pp's quality? What tests about PP I
should make?
    Thank you very much!

Y. -W. Fang

2012/8/1 Axel Kohlmeyer <akohlmey at gmail.com>

> On Wed, Aug 1, 2012 at 4:21 AM, Yue-Wen Fang <yuewen.fang at gmail.com>
> wrote:
> > Dear all,
> >
> >    I want to create a new pesudo potential with virtual.x, but error
> occurs.
> > It shows  different nqf are not implemented,  but i don't know to handle
> > this problem and I am also puzzled by the words such as nqf and nqls in
> the
> > file virtual.f90 which locate at ~/espresso/upftools.
>
> nqf obviously refers to the number of Q-functions. please check
> out the derivation of ultra-soft pseudopotentials for details.
>
> >    If it is convenient for you, pls give me some advice to curb the
> problem.
>
> for creating useful "mixed" pseudopotentials with virtual.x,
> the two original potential files have to be (technically) as
> similar as possible. in many cases it unfortunately means,
> that you have to (re-)create the two potentials yourself
> based on the provided data (with a few tweaks here and
> there) to make certain, they are compatible.
>
> axel.
>
> >    Thank you.
> >
> > Regards
> > Y.-W. Fang
> >
> >   The details are showed below:
> >    console  ~/Examples/pwscf/Ding0731/test1/virtual 09:56:41 >virtual.x
> >
> >  Generate the UPF pseudopotential for a virtual atom
> >  combining two pseudopootentials in UPF format
> >
> >   Input PP file #  1 in UPF format > F.pbe-n-van.UPF
> >   IOS=            0           1           4
> >   Reading pseudopotential file in UPF format...
> >  ikk2         525         525         525         525         525
> > 525
> >            0           0           0           0           0           0
> >            0           0           0           0
> >   ...done
> >
> >   Input PP file #  2 in UPF format > O.pbe-van_ak.UPF
> >   IOS=            0           2           4
> >   Reading pseudopotential file in UPF format...
> >  ikk2         525         525         525         525         525
> > 525
> >            0           0         507         507         507         507
> >            0           0           0           0
> >   ...done
> >
> >  New Pseudo = x F.pbe-n-van.UPF + (1-x) O.pbe-van_ak.UPF
> >  mixing parameter x [0<x<1] = 0.4
> >   pseudopotentials have different mesh
> >          799         737
> >   0.000000000000000E+000  0.000000000000000E+000
> >    206.066269763000        81.0552407574000
> >   pseudopotentials have different mesh
> >  INTERPOLATE = T
> >  interpolate rho_atc
> >   done
> >   interpolate vloc0
> >   interpolate betar
> >   interpolate betar
> >   interpolate betar
> >   interpolate betar
> >
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from Virtual : error #         1
> >      different nqf are not implemented (yet)
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%
> >
> >      stopping ...
> > Fatal error; unknown error handler
> > May be MPI call before MPI_INIT.  Error message is MPI_COMM_RANK and
> code is
> > 197
> > Fatal error; unknown error handler
> > May be MPI call before MPI_INIT.  Error message is MPI_ABORT and code is
> 197
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image              PC                Routine            Line
>  Source
> > virtual.x          000000000053C9DD  Unknown               Unknown
>  Unknown
> > virtual.x          000000000040FC51  errore_                    94
> > error_handler.f90
> > virtual.x          000000000040BF61  compute_virtual_          312
> > virtual.f90
> > virtual.x          00000000004050F4  MAIN__                    107
> > virtual.f90
> > virtual.x          0000000000404C6A  Unknown               Unknown
>  Unknown
> > libc.so.6          0000003606A1C4BB  Unknown               Unknown
>  Unknown
> > virtual.x          0000000000404BAA  Unknown               Unknown  Unkn
> >
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
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