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Dear all with PZT project<BR>
I have a problem with calculate c/a for tetragonal phase<BR>
My structure is perovskite<BR>
help me please <BR>
(<A href="mailto:mtt_turion@hotmail.com">mtt_turion@hotmail.com</A>)<BR> <BR>> From: pw_forum-request@pwscf.org<BR>> Subject: Pw_forum Digest, Vol 28, Issue 36<BR>> To: pw_forum@pwscf.org<BR>> Date: Thu, 15 Oct 2009 02:16:57 +0200<BR>> <BR>> Send Pw_forum mailing list submissions to<BR>> pw_forum@pwscf.org<BR>> <BR>> To subscribe or unsubscribe via the World Wide Web, visit<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR>> or, via email, send a message with subject or body 'help' to<BR>> pw_forum-request@pwscf.org<BR>> <BR>> You can reach the person managing the list at<BR>> pw_forum-owner@pwscf.org<BR>> <BR>> When replying, please edit your Subject line so it is more specific<BR>> than "Re: Contents of Pw_forum digest..."<BR>> <BR>> <BR>> Today's Topics:<BR>> <BR>> 1. Re: Calculating projected density of states (dev sharma)<BR>> 2. Re: Calculating projected density of states (Lorenzo Paulatto)<BR>> 3. Re: Reference for Fock Exchange Minimization Scheme?<BR>> (Stefano de Gironcoli)<BR>> 4. forum searching (Mehrnaz Anvari)<BR>> 5. Re: forum searching (James J Ramsey)<BR>> 6. Re: forum searching (Tengfei Luo)<BR>> 7. Re: Reference for Fock Exchange Minimization Scheme?<BR>> (William Parker)<BR>> 8. Questions on phonon calculation in Example02 and 06<BR>> (vtmtrinh@caltech.edu)<BR>> <BR>> <BR>> ----------------------------------------------------------------------<BR>> <BR>> Message: 1<BR>> Date: Wed, 14 Oct 2009 22:32:33 +0530<BR>> From: dev sharma <decboy9@gmail.com><BR>> Subject: Re: [Pw_forum] Calculating projected density of states<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID:<BR>> <a591fe200910141002u6aa7b51fs70a0b5ec32370c29@mail.gmail.com><BR>> Content-Type: text/plain; charset="iso-8859-1"<BR>> <BR>> Dear Saptrishi,<BR>> <BR>> Have u done nscf ??<BR>> <BR>> for PDOS you have to do the three things<BR>> <BR>> first do scf<BR>> second do nscf (with nbnd option )<BR>> third run the projwfc.x<BR>> <BR>> and for the plottings of files like<BR>> <BR>> *pdos_atm#1(Zn)_wfc#2(s)*<BR>> <BR>> u can use gnuplot etc.<BR>> <BR>> for the analysis u can read the forum and i am pasting one of the<BR>> explanation for you<BR>> <BR>> On Gio, Settembre 4, 2008 05:31, wangqj1 wrote:<BR>> >*<BR>> *>* Dear all<BR>> *>* After I used projwfc.x ,I got the pdos of every atom ,but I don't<BR>> *>* know the signification of the following characters of<BR>> *>* pdos_atm#1(Zn)_wfc#1(d) and pdos_atm#1(Zn)_wfc#2(s).<BR>> *<BR>> >* pdos_atm#1(Zn)_wfc#1(d)<BR>> *projected dos of atom number 1 (Zinc) wavefunction number 1 (d-orbital)<BR>> <BR>> >* pdos_atm#1(Zn)_wfc#2(s)<BR>> *projected dos of atom number 1 (Zinc) wavefunction number 2 (s-orbital)<BR>> <BR>> Each file contains 3 + (2l+1) columns, where l is the angular momentum of<BR>> its specific wavefunction. The first column is the energy. The second and<BR>> third are the total spin up and spin down dos; where "total" means its<BR>> summed over all values of m; than you find the projected dos for each<BR>> value of m, up and down, one at a time.<BR>> <BR>> e.g. for a p orbital you have p_x, p_y and p_z orbitals:<BR>> <BR>> # E(eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E)...<BR>> energy [sum_xyz p up] [sum_xyz p down] [p_z up] [p_z down] [p_x up]...<BR>> <BR>> I hope I was clear, regards<BR>> <BR>> -- <BR>> Lorenzo Paulatto<BR>> SISSA & DEMOCRITOS (Trieste)<BR>> phone: +39 040 3787 511<BR>> skype: paulatz<BR>> www: http://people.sissa.it/~paulatto/ <http://people.sissa.it/%7Epaulatto/><BR>> <BR>> ===================================<BR>> <BR>> <BR>> <BR>> <BR>> for more help. please provide your input file. In that case , people may be<BR>> able to help you more<BR>> <BR>> take care,<BR>> Dev,<BR>> Univeristy of Delhi .<BR>> <BR>> On Wed, Oct 14, 2009 at 10:06 PM, Shaptrishi Sharma <sh.shapt@gmail.com>wrote:<BR>> <BR>> > Hi QE Users,<BR>> ><BR>> > I want to calculate the projected density of states for my system in<BR>> > quantum espresso. I have already calculate band structure . However honestly<BR>> > speaking I ahve not understood the concept of projectd density of states.<BR>> > Can anyone please give me some links and ideas about PDOS. Also how to<BR>> > calculate PDOS from band structure. I tried by running projwfc.x still I<BR>> > did not get my result.<BR>> ><BR>> > Thanks<BR>> ><BR>> > SS<BR>> ><BR>> > _______________________________________________<BR>> > Pw_forum mailing list<BR>> > Pw_forum@pwscf.org<BR>> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>> ><BR>> ><BR>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091014/d0ee6f25/attachment-0001.htm <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 2<BR>> Date: Wed, 14 Oct 2009 19:05:00 +0200<BR>> From: "Lorenzo Paulatto" <paulatto@sissa.it><BR>> Subject: Re: [Pw_forum] Calculating projected density of states<BR>> To: "PWSCF Forum" <pw_forum@pwscf.org><BR>> Message-ID: <op.u1su2mroa8x26q@paulax><BR>> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<BR>> <BR>> In data 14 ottobre 2009 alle ore 19:02:33, dev sharma <decboy9@gmail.com> <BR>> ha scritto:<BR>> > second do nscf (with nbnd option )<BR>> <BR>> This step is not necessary, unless you want to include more bands in the <BR>> projection.<BR>> <BR>> cheers<BR>> <BR>> -- <BR>> Lorenzo Paulatto<BR>> SISSA & DEMOCRITOS (Trieste)<BR>> phone: +39 040 3787 511<BR>> skype: paulatz<BR>> www: http://people.sissa.it/~paulatto/<BR>> <BR>> *** save italian brains ***<BR>> http://saveitalianbrains.wordpress.com/<BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 3<BR>> Date: Wed, 14 Oct 2009 21:14:38 +0200<BR>> From: Stefano de Gironcoli <degironc@sissa.it><BR>> Subject: Re: [Pw_forum] Reference for Fock Exchange Minimization<BR>> Scheme?<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID: <4AD6231E.5020109@sissa.it><BR>> Content-Type: text/plain; charset=UTF-8; format=flowed<BR>> <BR>> No, there isn't much more.<BR>> There is a paper in J. of Comp. Chem. 29, 2098 (2008) by Gillan, <BR>> Alfe`, de Gironcoli and Manby and one on JACS 129, 10402 (200& by Wang, <BR>> deGirocnoli, Hush, and Reimers<BR>> but they hardly discuss the implementation.... which is however <BR>> "standard", except for the detail discussaed in the QE paper.<BR>> see for instance Chawla and Voth, JCP 108, 4697 (1998); Sorouri, Foulkes <BR>> and Hine JCP 124, 064105 (2006), Spencer and Alavi, PRB77, 193110 <BR>> (2008); and many others that before and after claim to have solved the <BR>> problem and basically all do the same: build auxiliary densities <BR>> rho_{-q}=phi^{*}_{k+q}*psi_k in real space, FFT to reciprocal space, <BR>> solve Poisson equation, back FFT to real space, multiply by phi_{k+q} <BR>> and accumulate the result... the only tricky point is what you do for <BR>> q->0 and there Gygi-Baldereschi is still the reference point.<BR>> <BR>> stefano<BR>> <BR>> <BR>> <BR>> stefano<BR>> <BR>> William Parker wrote:<BR>> > That is the "reference paper appendix" I was referring to, but it's worth<BR>> > pointing out that a little bit is there. Anywhere else?<BR>> ><BR>> > --William<BR>> ><BR>> > ======================================================================<BR>> > William Parker Tel : +1 (614) 292-2887<BR>> > Graduate Research Associate Fax : +1 (614) 292-7557<BR>> > Ohio State University<BR>> > Department of Physics<BR>> > 191 West Woodruff Avenue email: wparker@mps.ohio-state.edu<BR>> > Columbus, OH 43210-1117 http://www.physics.ohio-state.edu/~wparker<BR>> > U.S.A.<BR>> ><BR>> > Office: 2025 Physics Research Building<BR>> > ======================================================================<BR>> ><BR>> > On Tue, 13 Oct 2009, Stefano Baroni wrote:<BR>> ><BR>> > <BR>> >> On Oct 12, 2009, at 5:34 PM, William Parker wrote:<BR>> >><BR>> >> <BR>> >>> Hello everyone,<BR>> >>><BR>> >>> Is there a publication that contains a more detailed description of<BR>> >>> the<BR>> >>> Fock exchange minimization scheme in QE than the reference paper<BR>> >>> appendix<BR>> >>> or the README in examples/EXX_example?<BR>> >>> <BR>> >> something (not much) is here: http://stacks.iop.org/0953-8984/21/395502<BR>> >><BR>> >> have you tried it out?<BR>> >><BR>> >> SB<BR>> >><BR>> >> ---<BR>> >> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -<BR>> >> Trieste<BR>> >> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /<BR>> >> stefanobaroni (skype)<BR>> >><BR>> >> La morale est une logique de l'action comme la logique est une morale<BR>> >> de la pens?e - Jean Piaget<BR>> >><BR>> >> Please, if possible, don't send me MS Word or PowerPoint attachments<BR>> >> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html<BR>> >><BR>> >><BR>> >><BR>> >><BR>> >><BR>> >><BR>> >><BR>> >><BR>> >> <BR>> >> ------------------------------------------------------------------------<BR>> >><BR>> >> _______________________________________________<BR>> >> Pw_forum mailing list<BR>> >> Pw_forum@pwscf.org<BR>> >> http://www.democritos.it/mailman/listinfo/pw_forum<BR>> >> <BR>> <BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 4<BR>> Date: Wed, 14 Oct 2009 22:46:25 +0330<BR>> From: "Mehrnaz Anvari" <anvari_meh@physics.iust.ac.ir><BR>> Subject: [Pw_forum] forum searching<BR>> To: pw_forum@pwscf.org<BR>> Message-ID: <WC20091014191625.691444@physics.iust.ac.ir><BR>> Content-Type: text/plain; charset="windows-1256"<BR>> <BR>> Hello <BR>> I have a question about pwscf.org site. It seems that it has a problem so <BR>> how could I search previous questions in pwscf forum? Unfortunately I <BR>> couldn't find any way in quantum espresso site .<BR>> Best<BR>> Mehrnaz Anvari<BR>> Iran University of Science & Technology<BR>> <BR>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091014/ca6b8fb0/attachment-0001.htm <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 5<BR>> Date: Wed, 14 Oct 2009 15:37:04 -0400<BR>> From: James J Ramsey <jjr19@zips.uakron.edu><BR>> Subject: Re: [Pw_forum] forum searching<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID:<BR>> <46e014700910141237s1935a774uaf9cb18b778920e2@mail.gmail.com><BR>> Content-Type: text/plain; charset=ISO-8859-1<BR>> <BR>> 2009/10/14 Mehrnaz Anvari <anvari_meh@physics.iust.ac.ir>:<BR>> > Hello<BR>> > I have a question about pwscf.org site.?It seems that it has?a problem<BR>> > so?how could?I search previous questions in pwscf forum? Unfortunately I<BR>> > couldn't find any way in quantum espresso site?.<BR>> <BR>> See this page: http://www.quantum-espresso.org/tools.php<BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 6<BR>> Date: Wed, 14 Oct 2009 15:39:40 -0400<BR>> From: "Tengfei Luo" <luotengf@msu.edu><BR>> Subject: Re: [Pw_forum] forum searching<BR>> To: "PWSCF Forum" <pw_forum@pwscf.org><BR>> Message-ID: <6B09F4C6A56F41CCAD37294C2F6E38EE@mit.edu><BR>> Content-Type: text/plain; charset="windows-1256"<BR>> <BR>> You may want to bookmark this page:<BR>> http://www.democritos.it/cgi-bin/htsearch?words=pwscf<BR>> <BR>> Tengfei <BR>> <BR>> ----- Original Message ----- <BR>> From: Mehrnaz Anvari <BR>> To: pw_forum@pwscf.org <BR>> Sent: Wednesday, October 14, 2009 3:16 PM<BR>> Subject: [Pw_forum] forum searching<BR>> <BR>> <BR>> Hello <BR>> I have a question about pwscf.org site. It seems that it has a problem so how could I search previous questions in pwscf forum? Unfortunately I couldn't find any way in quantum espresso site . <BR>> Best <BR>> Mehrnaz Anvari <BR>> Iran University of Science & Technology <BR>> <BR>> <BR>> <BR>> ------------------------------------------------------------------------------<BR>> <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091014/bb805cbe/attachment-0001.htm <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 7<BR>> Date: Wed, 14 Oct 2009 17:17:27 -0400 (EDT)<BR>> From: William Parker <wparker@mps.ohio-state.edu><BR>> Subject: Re: [Pw_forum] Reference for Fock Exchange Minimization<BR>> Scheme?<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID: <Pine.LNX.4.58.0910141714480.4199@devon><BR>> Content-Type: TEXT/PLAIN; charset=utf-8<BR>> <BR>> Thank you for the references, Stefano. It is always a little frustrating<BR>> trying to understand a method from a smattering of oblique references and<BR>> reading the source code as one's primary explanation.<BR>> <BR>> --William<BR>> <BR>> On Wed, 14 Oct 2009, Stefano de Gironcoli wrote:<BR>> <BR>> > No, there isn't much more.<BR>> > There is a paper in J. of Comp. Chem. 29, 2098 (2008) by Gillan,<BR>> > Alfe`, de Gironcoli and Manby and one on JACS 129, 10402 (200& by Wang,<BR>> > deGirocnoli, Hush, and Reimers<BR>> > but they hardly discuss the implementation.... which is however<BR>> > "standard", except for the detail discussaed in the QE paper.<BR>> > see for instance Chawla and Voth, JCP 108, 4697 (1998); Sorouri, Foulkes<BR>> > and Hine JCP 124, 064105 (2006), Spencer and Alavi, PRB77, 193110<BR>> > (2008); and many others that before and after claim to have solved the<BR>> > problem and basically all do the same: build auxiliary densities<BR>> > rho_{-q}=phi^{*}_{k+q}*psi_k in real space, FFT to reciprocal space,<BR>> > solve Poisson equation, back FFT to real space, multiply by phi_{k+q}<BR>> > and accumulate the result... the only tricky point is what you do for<BR>> > q->0 and there Gygi-Baldereschi is still the reference point.<BR>> ><BR>> > stefano<BR>> ><BR>> ><BR>> ><BR>> > stefano<BR>> ><BR>> > William Parker wrote:<BR>> > > That is the "reference paper appendix" I was referring to, but it's worth<BR>> > > pointing out that a little bit is there. Anywhere else?<BR>> > ><BR>> > > --William<BR>> > ><BR>> > > ======================================================================<BR>> > > William Parker Tel : +1 (614) 292-2887<BR>> > > Graduate Research Associate Fax : +1 (614) 292-7557<BR>> > > Ohio State University<BR>> > > Department of Physics<BR>> > > 191 West Woodruff Avenue email: wparker@mps.ohio-state.edu<BR>> > > Columbus, OH 43210-1117 http://www.physics.ohio-state.edu/~wparker<BR>> > > U.S.A.<BR>> > ><BR>> > > Office: 2025 Physics Research Building<BR>> > > ======================================================================<BR>> > ><BR>> > > On Tue, 13 Oct 2009, Stefano Baroni wrote:<BR>> > ><BR>> > ><BR>> > >> On Oct 12, 2009, at 5:34 PM, William Parker wrote:<BR>> > >><BR>> > >><BR>> > >>> Hello everyone,<BR>> > >>><BR>> > >>> Is there a publication that contains a more detailed description of<BR>> > >>> the<BR>> > >>> Fock exchange minimization scheme in QE than the reference paper<BR>> > >>> appendix<BR>> > >>> or the README in examples/EXX_example?<BR>> > >>><BR>> > >> something (not much) is here: http://stacks.iop.org/0953-8984/21/395502<BR>> > >><BR>> > >> have you tried it out?<BR>> > >><BR>> > >> SB<BR>> > >><BR>> > >> ---<BR>> > >> Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -<BR>> > >> Trieste<BR>> > >> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /<BR>> > >> stefanobaroni (skype)<BR>> > >><BR>> > >> La morale est une logique de l'action comme la logique est une morale<BR>> > >> de la pens?e - Jean Piaget<BR>> > >><BR>> > >> Please, if possible, don't send me MS Word or PowerPoint attachments<BR>> > >> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html<BR>> > >><BR>> > >><BR>> > >><BR>> > >><BR>> > >><BR>> > >><BR>> > >><BR>> > >><BR>> > >><BR>> > >> ------------------------------------------------------------------------<BR>> > >><BR>> > >> _______________________________________________<BR>> > >> Pw_forum mailing list<BR>> > >> Pw_forum@pwscf.org<BR>> > >> http://www.democritos.it/mailman/listinfo/pw_forum<BR>> > >><BR>> ><BR>> > _______________________________________________<BR>> > Pw_forum mailing list<BR>> > Pw_forum@pwscf.org<BR>> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>> ><BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 8<BR>> Date: Wed, 14 Oct 2009 17:16:44 -0700 (PDT)<BR>> From: vtmtrinh@caltech.edu<BR>> Subject: [Pw_forum] Questions on phonon calculation in Example02 and<BR>> 06<BR>> To: pw_forum@pwscf.org<BR>> Message-ID:<BR>> <4237.137.78.73.28.1255565804.squirrel@webmail.caltech.edu><BR>> Content-Type: text/plain;charset=iso-8859-1<BR>> <BR>> Dear PWSCF Users,<BR>> <BR>> Since I would like to compare the phonon calculations by using 2<BR>> different ways as explained in Example02 and Example06, I rerun the<BR>> whole calculation in Example06. Everything was fine. I then rerun the<BR>> calculation of one specific q-point (-0.25, 0.25, -0.25) from Example06,<BR>> but using the way shown in Example02, ie. performing scf, calculation at<BR>> Gamma, nscf at q, and phonon at q. I compared the 2 results from the 2<BR>> methods, I saw that both ways gave the same phonon frequencies, but the<BR>> displacement vectors are totally are different. I thought both should<BR>> have yielded the same results. I apprciate if you could you help me to<BR>> explain this.<BR>> <BR>> Below are the results:<BR>> <BR>> Following Example06:<BR>> <BR>> q = ( -0.250000000 0.250000000 -0.250000000 )<BR>> **************************************************************************<BR>> omega( 1) = 1.765425 [THz] = 58.888627 [cm-1]<BR>> ( -0.141032 0.460061 0.040238 0.471692 0.181270 0.011631 )<BR>> ( -0.113839 0.478895 0.071975 0.478895 0.185814 0.000000 )<BR>> omega( 2) = 1.765425 [THz] = 58.888627 [cm-1]<BR>> ( 0.253069 0.173719 -0.286906 0.139072 -0.539975 -0.034647 )<BR>> ( 0.269727 0.160766 -0.283781 0.160766 -0.553509 0.000000 )<BR>> omega( 3) = 4.536195 [THz] = 151.312190 [cm-1]<BR>> ( -0.204646 -0.290110 0.204646 0.290110 -0.204646 -0.290110 )<BR>> ( -0.455290 0.000000 0.455290 0.000000 -0.455290 0.000000 )<BR>> omega( 4) = 11.004563 [THz] = 367.075159 [cm-1]<BR>> ( -0.081755 -0.466090 0.446212 -0.432214 0.527968 0.033877 )<BR>> ( 0.039228 0.161901 -0.147017 0.161901 -0.186245 0.000000 )<BR>> omega( 5) = 11.004563 [THz] = 367.075159 [cm-1]<BR>> ( -0.451526 0.406642 0.107022 0.442481 0.558547 0.035839 )<BR>> ( 0.149460 -0.153037 -0.047572 -0.153037 -0.197033 0.000000 )<BR>> omega( 6) = 12.136012 [THz] = 404.816481 [cm-1]<BR>> ( -0.320406 -0.454213 0.320406 0.454213 -0.320406 -0.454213 )<BR>> ( 0.156090 0.000000 -0.156090 0.000000 0.156090 0.000000 )<BR>> **************************************************************************<BR>> <BR>> <BR>> <BR>> Following Example02<BR>> <BR>> q = ( -0.250000000 0.250000000 -0.250000000 )<BR>> **************************************************************************<BR>> omega( 1) = 1.765442 [THz] = 58.889209 [cm-1]<BR>> ( 0.318551 0.007983 -0.249525 -0.028467 -0.568077 -0.036450 )<BR>> ( 0.325719 -0.012716 -0.256595 -0.012716 -0.582315 0.000000 )<BR>> omega( 2) = 1.765442 [THz] = 58.889209 [cm-1]<BR>> ( -0.451869 0.141577 -0.493353 0.138915 -0.041485 -0.002662 )<BR>> ( -0.452021 0.174129 -0.494545 0.174129 -0.042524 0.000000 )<BR>> omega( 3) = 4.536219 [THz] = 151.312986 [cm-1]<BR>> ( -0.204633 -0.290122 0.204633 0.290122 -0.204633 -0.290122 )<BR>> ( -0.455289 0.000000 0.455289 0.000000 -0.455289 0.000000 )<BR>> omega( 4) = 11.004565 [THz] = 367.075220 [cm-1]<BR>> ( -0.184054 0.641087 -0.184054 0.641087 0.000000 0.000000 )<BR>> ( 0.050209 -0.229371 0.050209 -0.229371 0.000000 0.000000 )<BR>> omega( 5) = 11.004565 [THz] = 367.075220 [cm-1]<BR>> ( 0.384293 0.024658 -0.384293 -0.024658 -0.768587 -0.049316 )<BR>> ( -0.135563 0.000000 0.135563 0.000000 0.271126 0.000000 )<BR>> omega( 6) = 12.136049 [THz] = 404.817695 [cm-1]<BR>> ( -0.320383 -0.454229 0.320383 0.454229 -0.320383 -0.454229 )<BR>> ( 0.156091 0.000000 -0.156091 0.000000 0.156091 0.000000 )<BR>> **************************************************************************<BR>> <BR>> <BR>> Best,<BR>> <BR>> MyTrinh Vo<BR>> <BR>> <BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR>> <BR>> <BR>> End of Pw_forum Digest, Vol 28, Issue 36<BR>> ****************************************<BR> <br /><hr />Windows Live: อัปเดตเกี่ยวกับตัวคุณให้เพื่อนรู้ <a href='http://www.microsoft.com/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:th-th:SI_SB_1:092010' target='_new'>เรื่องราวบนโลกออนไลน์ของคุณ</a></body>
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