[Pw_forum] how i can find tetragonal phase with PZT structure
mtt physics
mtt_turion at hotmail.com
Thu Oct 15 17:17:36 CEST 2009
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
>
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> 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
> >
> >
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> ------------------------------
>
> 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
>
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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
> ****************************************
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