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