[Pw_forum] failure with NCPP

[lan haiping]

Dear Eric,
I tried  fhi2upf, it works fine after i stripped off the param file at the
end.
I still a  problem . In opium, the configuration for PP generation only
pseudos 3  shells , i.e. , 4s/4p/3d, while fhi2upf inquire me to set 4
shells .   What  should i deal with this situation ?


Best wishes,
Hai-Ping
On Mon, Jul 20, 2009 at 10:44 PM, Eric J. Walter <ejwalt at wm.edu> wrote:

>
> Ian,
>
> Does fhi2upf work if you start with the fhi output and strip off the
> param file at the end?
>
> I can try this myself later.
>
> Eric
>
>
>
>
>
>
> lan haiping wrote:
> > Dear Paolo,
> > Thanks .
> > I then check input settings for opium ,  and find the wavefunctions
> > are already arranged by increasing 'l'.
> >  The setting for Zn  pseudopotential  is following:
> > "
> > [Atom]
> > Zn
> > 8                   # norb: number of orbitals
> > 100  2.00  -        # nlm occ eigen(- means auto-generate)
> > 200  2.00  -
> > 210  6.00  -
> > 300  2.00  -
> > 310  6.00  -
> > 400  1.50  -
> > 410  0.00  -
> > 320  10.00  -
> >
> > [Pseudo]
> > 3  1.87 1.85 1.97
> > opt
> >
> > [Optinfo]
> > 7.07 10
> > 7.07 10
> > 7.07 10
> > [XC]
> > gga               # lda[PZ] or gga[PBE]
> >
> > [KBdesign]
> > 0                 # local orb
> > 1                # number of aug. operators
> > au 0.1 1.60 -3.05  # unit(gp or au)  left  right  height(Ry)
> > [Loginfo]
> > 0
> > 2.0 -4.0 4.0
> > "
> > and for O is
> > "
> > [Atom]
> > O
> > 3
> > 100   2.00   -
> > 200   2.00   -
> > 210   4.00   -
> > [Pseudo]
> > 2  1.34 1.53
> > opt
> > [Optinfo]
> > 7.07  10
> > 7.07  10
> > conmax
> > [XC]
> > gga
> > "
> >
> > I donot know why these PP cannot be read by pw.x .
> > By the way, is there any simple method to use  opium's settings  in
> > ld1.x   ?
> >
> >
> > Regards,
> >
> > Hai-Ping
> >
> >
> > On Mon, Jul 20, 2009 at 4:49 PM, Paolo Giannozzi
> > <giannozz at democritos.it <mailto:giannozz at democritos.it>> wrote:
> >
> >     lan haiping wrote:
> >
> >     > I wonder  whether QE still support NCPP format
> >
> >     it does, otherwise it would have issued a different message
> >
> >     > or other special consideration needs to take into for opium's pp ?
> >
> >     atomic wavefunctions should be in order of increasing l.
> >     Not sure why this is needed and whethere it is really needed.
> >
> >     P.
> >     --
> >     Paolo Giannozzi, Democritos and University of Udine, Italy
> >     _______________________________________________
> >     Pw_forum mailing list
> >     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >     http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> > Hai-Ping Lan
> > Department of Electronics ,
> > Peking University , Bejing, 100871
> > lanhaiping at gmail.com <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn
> > <mailto:hplan at pku.edu.cn>
> > ------------------------------------------------------------------------
> >
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> >
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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