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