[Pw_forum] failure with NCPP

[lan haiping]

Dear Luke,

I tested this pseudopotential for Zinc  bulk (Hex), and got   well
comparable lattice constants 2.65 , 4.97 \AA,  and the bulk module is 74.2
KBar by fitting Murnaghan Equation (Energy cutoff was set to 50 Hartree) .
Opium's test also gives small differences for eigenvalues from different
configurations.

Is there any way to improve the quality or remove the kink you mentioned ?
I forgot to check ionic potential, and just found it indeed has a large kink
.

thanks.

regards,
On Mon, Jul 20, 2009 at 10:38 PM, Luke Shulenburger
<lshulenburger at ciw.edu>wrote:

> Hello,
>
> I took a quick look at these pseudopotentials.  The first thing I
> found is that the problem seems to be related to  the augmentation
> functions.  I removed the second and third line after KBdesign in the
> Zn input and the potential loads into pwscf without issue.  I haven't
> used augmentation functions much, so I'm not sure quite what the
> problem is.  I know Eric Walter looks at this list from time to time,
> perhaps he could comment on the reason for this.  The other thing is
> that the the output from opium for the Zn pseudopotential looks
> somewhat strange.  As an example, the plots of the ionic potential are
> not very smooth at all and there are large kinks near the origin which
> will likely result an a very high plane wave cutoff being necessary to
> get converged results.  Has this potential been tested?
>
> Sincerely,
> Luke Shulenburger
> (lshulenburger at ciw.edu)
> Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Rd. NW
> Washington, DC 20015
>
>
> On Mon, Jul 20, 2009 at 8:28 AM, lan haiping<lanhaiping at gmail.com> 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
> >
> > 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
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > Hai-Ping Lan
> > Department of Electronics ,
> > Peking University , Bejing, 100871
> > lanhaiping at gmail.com, hplan at pku.edu.cn
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> _______________________________________________
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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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