[Pw_forum] Pw_forum Digest, Vol 28, Issue 32
mtt physics
mtt_turion at hotmail.com
Wed Oct 14 05:23:22 CEST 2009
Dear Prof. Stefano Baroni
My name is Abdulmutta I study in Department of Physics Facalty of science Prince of Songkla University Thailand
I used Quantum-ESPRESSO to compute Mateials science is PZT(PbZrxTi1-x)O3 Lead zerconate titanate
I have a problem to find Optimized Structure of tetragonal phase (c/a), rhombohedral phase in metal oxide alloy of PZT
Can you help me please
> From: pw_forum-request at pwscf.org
> Subject: Pw_forum Digest, Vol 28, Issue 32
> To: pw_forum at pwscf.org
> Date: Tue, 13 Oct 2009 21:14:18 +0200
>
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> Today's Topics:
>
> 1. Wavefunction projections (Lex Kemper)
> 2. Re: Wavefunction projections (Stefano de Gironcoli)
> 3. Re: k points in epsilon.x (Stefano Baroni)
> 4. Re: k points in epsilon.x (Stefano Baroni)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 13 Oct 2009 12:52:00 -0400
> From: Lex Kemper <lex at phys.ufl.edu>
> Subject: [Pw_forum] Wavefunction projections
> To: pw_forum at pwscf.org
> Message-ID: <4AD4B030.9070206 at phys.ufl.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Hello PWSCF community,
>
> I have a brief question. projwfc.x projects the charge density onto
> atomic orbitals, which are Ylms time a radial coordinate. The brief
> question is what direction the Ylms are oriented with respect to.
> Suppose I have a crystal structure described by:
>
> CELL_PARAMETERS (alat)
> 5.614610000 -5.57421000 0.000000000
> 5.614610000 5.574210000 0.000000000
> 0.000000000 0.000000000 12.94533
>
>
> then if I look at the d orbital, and the projection onto d_{xz}, is that
> along a1 (5.61,-5.57,0) or some other direction?
>
> Thanks,
>
> Lex Kemper
> Department of Physics
> University of Florida
>
>
> ------------------------------
>
> Message: 2
> Date: Tue, 13 Oct 2009 20:16:48 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> Subject: Re: [Pw_forum] Wavefunction projections
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4AD4C410.1010402 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> In your example
> a1 = 5.614610000 x -5.57421000 y + 0.000000000 z
> a2 = 5.614610000 x +5.574210000 y + 0.000000000 z
> a3 = 0.000000000 x + 0.000000000 y + 12.94533 z
> ans d_xy is x*y ...
> that is it has large positive lobes for x=y (ROUGHLY in the a2
> direction) and large negative lobes for x=-y (ROUGHLY in the a1 direction).
>
> stefano
>
>
> Lex Kemper wrote:
> > Hello PWSCF community,
> >
> > I have a brief question. projwfc.x projects the charge density onto
> > atomic orbitals, which are Ylms time a radial coordinate. The brief
> > question is what direction the Ylms are oriented with respect to.
> > Suppose I have a crystal structure described by:
> >
> > CELL_PARAMETERS (alat)
> > 5.614610000 -5.57421000 0.000000000
> > 5.614610000 5.574210000 0.000000000
> > 0.000000000 0.000000000 12.94533
> >
> >
> > then if I look at the d orbital, and the projection onto d_{xz}, is that
> > along a1 (5.61,-5.57,0) or some other direction?
> >
> > Thanks,
> >
> > Lex Kemper
> > Department of Physics
> > University of Florida
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> ------------------------------
>
> Message: 3
> Date: Tue, 13 Oct 2009 21:12:34 +0200
> From: Stefano Baroni <baroni at sissa.it>
> Subject: Re: [Pw_forum] k points in epsilon.x
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <2D5BCDEF-D387-4A23-A31E-D0E9661985E5 at sissa.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
>
> On Oct 13, 2009, at 8:57 AM, dev sharma wrote:
>
> > Dear Madam,
>
> Just as a note of lore, Andrea Ferretti (as well as Nicola Marzari,
> for that matter) is Italian. In Italian "Andrea" (as well as "Nicola")
> are masculine names (the feminine counterparts being "Andreina" and
> "Nicoletta").
>
> This is being said, I myselfe I am totally unable to guess the gender
> of many (virtually, all, but a few) foreign languages.
>
> Stefano B
>
> ...
>
> >
> > On Mon, Oct 12, 2009 at 8:21 PM, Andrea Ferretti <ferretti at mit.edu>
> > wrote:
>
> ...
>
> >
> >
> > andrea
> >
> > DMSE, MIT
> > Massachusetts
> >
> > _______________________________________________
> > Pw_forum mailing l
>
> ---
> 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
>
>
>
>
>
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> ------------------------------
>
> Message: 4
> Date: Tue, 13 Oct 2009 21:14:07 +0200
> From: Stefano Baroni <baroni at sissa.it>
> Subject: Re: [Pw_forum] k points in epsilon.x
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4664FA4B-1F30-4955-BD0C-C8E792A023CD at sissa.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> oops ...
> many other picky Italian speaking members of this list ...
>
> S.
>
> On Oct 13, 2009, at 9:30 AM, Gabriele Sclauzero wrote:
>
> > First:
> >
> > Andrea Ferretti is Sir, Layla Martin Samos is Madam, not the
> > opposite...
> >
> > dev sharma wrote:
> >> Dear Madam,
> >>
> >> May be my question was not clear to all. originally my question was
> >> the
> >> same . That as u suggested do a scf and then a nscf with the nbnd
> >> and
> >> regular mesh of k points. What i want to know , that in nscf
> >> calculation
> >> i have to give
> >> kpoints {automatic}
> >> 4 4 4
> >> or like
> >> Kpoints
> >> 72
> >> 0 0 0
> >> 0 0.1 0
> >> /
> >> /
> >> 0.5 0 0
> >>
> >> and i asked that if i have to give k points in second option, How to
> >> give that ???? can i give these 72 k points generated by the scf
> >> output ????
> >
> > Second:
> >
> > Many people has already replied you, giving different possible
> > solutions to your problem.
> > I'm quite astonished that after a dozen of mails we have not been
> > able to close this
> > thread. Maybe there is some problem in communication/understanding
> > which I cannot capture.
> > I summarize what are the possible solutions if you still want to use
> > epsilon.x and don't
> > want to try Yambo or SaX and co.
> > In the nscf run, either use
> >
> > nosym=.TRUE.
> > noinv=.TRUE.
> >
> > K_POINTS AUTOMATIC
> > 4 4 4 0 0 0
> >
> > Such that the code will NOT use symmetry to reduce the 4x4x4 k-point
> > mesh.
> >
> > Or use:
> >
> > nosym=.TRUE.
> >
> > K_POINTS CRYSTAL
> >
> >
> > and then append a list of k-points corresponding to a 4x4x4 regular
> > grid of key points
> > that you can easily generate either using the piece of code given by
> > Layla, or adapting
> > the code in pwtools/kpoints.f or PW/kpoint_grid.f90.
> >
> > Obviously you must test for convergence with respect to the BZ
> > sampling (i.e. number of
> > k-points)
> >
> > HTH
> >
> >
> > GS
> >
> >
> >
> >
> >
> >
> >
> >> Thnaks
> >> Dev Sharma,
> >> Unoveristy of Delhi
> >>
> >> On Mon, Oct 12, 2009 at 8:21 PM, Andrea Ferretti <ferretti at mit.edu
> >> <mailto:ferretti at mit.edu>> wrote:
> >>
> >>
> >>
> >> Hi,
> >>
> >>> Sir, i want to calculate dielectric constant as a function of
> >> frequency. I
> >>> have read the manual And it is written there that
> >>> Epsilon.x doesn't support the reduction of the k-points grid into
> >>> the
> >>> unreducible Brillouin zone, so the previous PW runs must be
> >> performed with a
> >>> uniform k-points grid and all k-points weights must be equal to
> >> each other,
> >>> i.e. in the k-points card the k-points coordinates must be given
> >> manually in
> >>> \emph{crystal} or \emph{alat} or \emph{bohr}, but not with the
> >>> \emph{automatic} option.
> >>> Thanks
> >>>
> >>
> >> I think this is correct..
> >> a good procedure could be first to run a scf calculation using
> >> whatever
> >> symmetrized kpt-mesh. Then you can run a nscf calculation with a
> >> suitable
> >> number of empty bands (according to your needs) and a regular mesh
> >> of kpts
> >> over the whole BZ.
> >>
> >> andrea
> >>
> >> DMSE, MIT
> >> Massachusetts
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org <mailto: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
> >
> > --
> >
> >
> > o ------------------------------------------------ o
> > | Gabriele Sclauzero, PhD Student |
> > | c/o: SISSA & CNR-INFM Democritos, |
> > | via Beirut 2-4, 34014 Trieste (Italy) |
> > | email: sclauzer at sissa.it |
> > | phone: +39 040 3787 511 |
> > | skype: gurlonotturno |
> > o ------------------------------------------------ o
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> ---
> 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
>
>
>
>
>
>
>
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