[Pw_forum] failure with NCPP
lan haiping
lanhaiping at gmail.com
Tue Jul 21 03:30:18 CEST 2009
Dear Eric and Luke:
I have tested the total energy over cutoff , it gives me a 60 Hatree for
ZnO to get 0.003 Hatree convergence.
It seems a bit large for this configuration , and i will take your
suggestion to get a smooth one .
Best wishes,
Hai-Ping
On Tue, Jul 21, 2009 at 12:45 AM, Eric J. Walter <ejwalt at wm.edu> wrote:
>
> Dear Haiping and Luke,
>
> The kink is due to the GGA functional and it occurs in both TM and Opt
> forms of the psp (and in other psp generation codes as well using similar
> parameters). This does not result in a large cut-off energy, which
> Haiping may have known since he probably checked the energy
> convergence w.r.t. cut-off energy. (?)
>
> The psp can be regenerated with the directive to smooth the XC potential
> before a certain radius. This is done by adding either a positive or
> negative (for two different smoothing methods) after "gga" in the XC
> block. If I add -0.02, I get a very nice looking potential.
>
> I think that any further opium questions/discussions should be sent to
> the opium mailing list: opium-talk at sourceforge.net
>
> Hope this helps,
>
> Eric
>
>
>
> lan haiping wrote:
> > 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 <mailto: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 <mailto: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
> > <mailto: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 <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>
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> > >
> > _______________________________________________
> > Pw_forum mailing list
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> > 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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