Dear Prof. Stefano Baroni and Prof. Hande Toffoli:
Thanks for all your helpful suggestion.I understand your useful comments.
Best regards.
Wenmei> From: baroni at sissa.it> To: pw_forum at pwscf.org> Date: Mon, 11 Aug
2008 21:42:18 +0200> Subject: Re: [Pw_forum] second energy parameter setting in
RRKJ USPP> > Dear Wenmei:> > besides the very sound suggestion by Hande, I
would also recommend > that you take a glance at any (possibly, old) textbook
in elementary > quantum mechanics. Why old? Because modern texts often given >
elementary stuff for granted, which usually it is not.> > Coming to the
specific issue that you raise. The number of nodes in > the solution of a 1D
Schroedinger equation depends on the energy > parameter. The lower the energy,
the fewer the nodes. Of course, for > an arbitrary energy parameter the
resulting wavefunction is not > normalizable, that is why it has to be
discarded, but for very > special, discrete, values, and energy is quantized.
It is interesting > to understand "intuitively" how quantization of energy
comes about. As > you rise the energy from any given value, the outer node
moves out > furthhr and futher from the origin, but the number of nodes stays >
constant if you do not change the energy too much. If the energy is > raised
too much, a further node will appear. For some critical value > of the energy,
the "extra" node will be at infinity: that's when an > energy eigenvalue is
crossed.> > I do not expect that, if you have never heard about similar >
arguments, you will understand mine, which have been stated rather > sloppily.
Actually, if you decide to study this matter in a serious > book, your ability
to understand my "sloppy arguments" will be a check > of your actual
understanding of the serious arguments expounded in the > book.> > Hope this
helps, a bit> Stefano> > On Aug 11, 2008, at 6:36 PM, Hande Ustunel wrote:> > >
Dear Wenmei,> >> > I usually look at the output of the all-electron calculation
and > > choose an> > energy close to the ae orbital energy. Once I manage to
generate the> > pseudopotential I go as far away as possible from that
reference > > without> > upsetting the code.> >> > Hope this helps...> > Hande>
>> > On Tue, 12 Aug 2008, [gb2312] ?????? wrote:> >> >>> >> Dear all:> >>> >> I
want to generate my own RRKJ type ultrasoft pseudopotential > >> with atomic
code in PWSCF,> >> I encountered a very confusing situation:> >>> >> when I
chose -0.20Ry as the second energy used to pseudize the 5s > >> orbit, the
ld1.x always complains :> >> =================================================>
>> from gener_pseudo : error # 1 too many nodes> >>
=================================================> >> however if I change the
energy to be -0.50Ry, the corresponding > >> complain disappeared.> >>> >> How
should I choose these energy parameters to generate a good > >> pseudopotential
and how should I have a> >> correct understanding of these parameters?> >>> >>
Thanks very much .> >>> >> Wenmei> >>> >> My &inputp file is also listed as :>
>>> >> 64D 3 2 10 0.00 1.00 2.004D 3 2 0 -0.20 1.00 > >> 2.005S 1 0 2 0.00 2.00
2.505S 1 0 0 -0.50 2.00 > >> 2.505P 2 1 3 0.00 2.66 2.985P 2 1 0 -0.20 2.66 >
>> 2.98> >>> >>> >>> >>> >>> >>
_________________________________________________________________> >>
??????????????????????????????> >>
http://cnweb.search.live.com/video/results.aspx?q=%E5%8F%AF%E7%88%B1%E7%8C%AB%E5%92%AA&Form=MEVHAA>
>> > -- > > Hande Toffoli> > Department of Physics> > Office 439> > Middle
East Technical University> > Ankara 06531, Turkey> > Tel : +90 312 210 3264> >
http://www.physics.metu.edu.tr/~hande> >> >
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Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum> >
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