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 > > 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. 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 > > > > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20091013/7347e94d/attachment-0001.htm > > > ------------------------------ > > 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 > > > > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20091013/8b744cd5/attachment.htm > > > ------------------------------ > > _______________________________________________ > 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 32 > **************************************** _________________________________________________________________ Windows Live: ????????????????????????????????????????????????????? Facebook http://www.microsoft.com/windows/windowslive/see-it-in-action/social-network-basics.aspx?ocid=PID23461::T:WLMTAGL:ON:WL:th-th:SI_SB_2:092009 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091014/86a1965c/attachment-0001.htm
