<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Verdana
}
--></style>
</head>
<body class='hmmessage'>
Dear Prof. Stefano Baroni<BR> My name is Abdulmutta I study in Department of Physics Facalty of science Prince of Songkla University Thailand<BR>
I used Quantum-ESPRESSO to compute Mateials science is PZT(PbZrxTi1-x)O3 Lead zerconate titanate <BR>
I have a problem to find Optimized Structure of tetragonal phase (c/a), rhombohedral phase in metal oxide alloy of PZT<BR>
Can you help me please<BR>> From: pw_forum-request@pwscf.org<BR>> Subject: Pw_forum Digest, Vol 28, Issue 32<BR>> To: pw_forum@pwscf.org<BR>> Date: Tue, 13 Oct 2009 21:14:18 +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. Wavefunction projections (Lex Kemper)<BR>> 2. Re: Wavefunction projections (Stefano de Gironcoli)<BR>> 3. Re: k points in epsilon.x (Stefano Baroni)<BR>> 4. Re: k points in epsilon.x (Stefano Baroni)<BR>> <BR>> <BR>> ----------------------------------------------------------------------<BR>> <BR>> Message: 1<BR>> Date: Tue, 13 Oct 2009 12:52:00 -0400<BR>> From: Lex Kemper <lex@phys.ufl.edu><BR>> Subject: [Pw_forum] Wavefunction projections<BR>> To: pw_forum@pwscf.org<BR>> Message-ID: <4AD4B030.9070206@phys.ufl.edu><BR>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<BR>> <BR>> Hello PWSCF community,<BR>> <BR>> I have a brief question. projwfc.x projects the charge density onto <BR>> atomic orbitals, which are Ylms time a radial coordinate. The brief <BR>> question is what direction the Ylms are oriented with respect to. <BR>> Suppose I have a crystal structure described by:<BR>> <BR>> CELL_PARAMETERS (alat)<BR>> 5.614610000 -5.57421000 0.000000000<BR>> 5.614610000 5.574210000 0.000000000<BR>> 0.000000000 0.000000000 12.94533<BR>> <BR>> <BR>> then if I look at the d orbital, and the projection onto d_{xz}, is that <BR>> along a1 (5.61,-5.57,0) or some other direction?<BR>> <BR>> Thanks,<BR>> <BR>> Lex Kemper<BR>> Department of Physics<BR>> University of Florida<BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 2<BR>> Date: Tue, 13 Oct 2009 20:16:48 +0200<BR>> From: Stefano de Gironcoli <degironc@sissa.it><BR>> Subject: Re: [Pw_forum] Wavefunction projections<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID: <4AD4C410.1010402@sissa.it><BR>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<BR>> <BR>> In your example<BR>> a1 = 5.614610000 x -5.57421000 y + 0.000000000 z<BR>> a2 = 5.614610000 x +5.574210000 y + 0.000000000 z<BR>> a3 = 0.000000000 x + 0.000000000 y + 12.94533 z<BR>> ans d_xy is x*y ...<BR>> that is it has large positive lobes for x=y (ROUGHLY in the a2 <BR>> direction) and large negative lobes for x=-y (ROUGHLY in the a1 direction).<BR>> <BR>> stefano<BR>> <BR>> <BR>> Lex Kemper wrote:<BR>> > Hello PWSCF community,<BR>> ><BR>> > I have a brief question. projwfc.x projects the charge density onto <BR>> > atomic orbitals, which are Ylms time a radial coordinate. The brief <BR>> > question is what direction the Ylms are oriented with respect to. <BR>> > Suppose I have a crystal structure described by:<BR>> ><BR>> > CELL_PARAMETERS (alat)<BR>> > 5.614610000 -5.57421000 0.000000000<BR>> > 5.614610000 5.574210000 0.000000000<BR>> > 0.000000000 0.000000000 12.94533<BR>> ><BR>> ><BR>> > then if I look at the d orbital, and the projection onto d_{xz}, is that <BR>> > along a1 (5.61,-5.57,0) or some other direction?<BR>> ><BR>> > Thanks,<BR>> ><BR>> > Lex Kemper<BR>> > Department of Physics<BR>> > University of Florida<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: 3<BR>> Date: Tue, 13 Oct 2009 21:12:34 +0200<BR>> From: Stefano Baroni <baroni@sissa.it><BR>> Subject: Re: [Pw_forum] k points in epsilon.x<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID: <2D5BCDEF-D387-4A23-A31E-D0E9661985E5@sissa.it><BR>> Content-Type: text/plain; charset="iso-8859-1"<BR>> <BR>> <BR>> On Oct 13, 2009, at 8:57 AM, dev sharma wrote:<BR>> <BR>> > Dear Madam,<BR>> <BR>> Just as a note of lore, Andrea Ferretti (as well as Nicola Marzari, <BR>> for that matter) is Italian. In Italian "Andrea" (as well as "Nicola") <BR>> are masculine names (the feminine counterparts being "Andreina" and <BR>> "Nicoletta").<BR>> <BR>> This is being said, I myselfe I am totally unable to guess the gender <BR>> of many (virtually, all, but a few) foreign languages.<BR>> <BR>> Stefano B<BR>> <BR>> ...<BR>> <BR>> ><BR>> > On Mon, Oct 12, 2009 at 8:21 PM, Andrea Ferretti <ferretti@mit.edu> <BR>> > wrote:<BR>> <BR>> ...<BR>> <BR>> ><BR>> ><BR>> > andrea<BR>> ><BR>> > DMSE, MIT<BR>> > Massachusetts<BR>> ><BR>> > _______________________________________________<BR>> > Pw_forum mailing l<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>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091013/7347e94d/attachment-0001.htm <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 4<BR>> Date: Tue, 13 Oct 2009 21:14:07 +0200<BR>> From: Stefano Baroni <baroni@sissa.it><BR>> Subject: Re: [Pw_forum] k points in epsilon.x<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID: <4664FA4B-1F30-4955-BD0C-C8E792A023CD@sissa.it><BR>> Content-Type: text/plain; charset="iso-8859-1"<BR>> <BR>> oops ...<BR>> many other picky Italian speaking members of this list ...<BR>> <BR>> S.<BR>> <BR>> On Oct 13, 2009, at 9:30 AM, Gabriele Sclauzero wrote:<BR>> <BR>> > First:<BR>> ><BR>> > Andrea Ferretti is Sir, Layla Martin Samos is Madam, not the <BR>> > opposite...<BR>> ><BR>> > dev sharma wrote:<BR>> >> Dear Madam,<BR>> >><BR>> >> May be my question was not clear to all. originally my question was <BR>> >> the<BR>> >> same . That as u suggested do a scf and then a nscf with the nbnd <BR>> >> and<BR>> >> regular mesh of k points. What i want to know , that in nscf <BR>> >> calculation<BR>> >> i have to give<BR>> >> kpoints {automatic}<BR>> >> 4 4 4<BR>> >> or like<BR>> >> Kpoints<BR>> >> 72<BR>> >> 0 0 0<BR>> >> 0 0.1 0<BR>> >> /<BR>> >> /<BR>> >> 0.5 0 0<BR>> >><BR>> >> and i asked that if i have to give k points in second option, How to<BR>> >> give that ???? can i give these 72 k points generated by the scf<BR>> >> output ????<BR>> ><BR>> > Second:<BR>> ><BR>> > Many people has already replied you, giving different possible <BR>> > solutions to your problem.<BR>> > I'm quite astonished that after a dozen of mails we have not been <BR>> > able to close this<BR>> > thread. Maybe there is some problem in communication/understanding <BR>> > which I cannot capture.<BR>> > I summarize what are the possible solutions if you still want to use <BR>> > epsilon.x and don't<BR>> > want to try Yambo or SaX and co.<BR>> > In the nscf run, either use<BR>> ><BR>> > nosym=.TRUE.<BR>> > noinv=.TRUE.<BR>> ><BR>> > K_POINTS AUTOMATIC<BR>> > 4 4 4 0 0 0<BR>> ><BR>> > Such that the code will NOT use symmetry to reduce the 4x4x4 k-point <BR>> > mesh.<BR>> ><BR>> > Or use:<BR>> ><BR>> > nosym=.TRUE.<BR>> ><BR>> > K_POINTS CRYSTAL<BR>> ><BR>> ><BR>> > and then append a list of k-points corresponding to a 4x4x4 regular <BR>> > grid of key points<BR>> > that you can easily generate either using the piece of code given by <BR>> > Layla, or adapting<BR>> > the code in pwtools/kpoints.f or PW/kpoint_grid.f90.<BR>> ><BR>> > Obviously you must test for convergence with respect to the BZ <BR>> > sampling (i.e. number of<BR>> > k-points)<BR>> ><BR>> > HTH<BR>> ><BR>> ><BR>> > GS<BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> ><BR>> >> Thnaks<BR>> >> Dev Sharma,<BR>> >> Unoveristy of Delhi<BR>> >><BR>> >> On Mon, Oct 12, 2009 at 8:21 PM, Andrea Ferretti <ferretti@mit.edu<BR>> >> <mailto:ferretti@mit.edu>> wrote:<BR>> >><BR>> >><BR>> >><BR>> >> Hi,<BR>> >><BR>> >>> Sir, i want to calculate dielectric constant as a function of<BR>> >> frequency. I<BR>> >>> have read the manual And it is written there that<BR>> >>> Epsilon.x doesn't support the reduction of the k-points grid into <BR>> >>> the<BR>> >>> unreducible Brillouin zone, so the previous PW runs must be<BR>> >> performed with a<BR>> >>> uniform k-points grid and all k-points weights must be equal to<BR>> >> each other,<BR>> >>> i.e. in the k-points card the k-points coordinates must be given<BR>> >> manually in<BR>> >>> \emph{crystal} or \emph{alat} or \emph{bohr}, but not with the<BR>> >>> \emph{automatic} option.<BR>> >>> Thanks<BR>> >>><BR>> >><BR>> >> I think this is correct..<BR>> >> a good procedure could be first to run a scf calculation using <BR>> >> whatever<BR>> >> symmetrized kpt-mesh. Then you can run a nscf calculation with a<BR>> >> suitable<BR>> >> number of empty bands (according to your needs) and a regular mesh<BR>> >> of kpts<BR>> >> over the whole BZ.<BR>> >><BR>> >> andrea<BR>> >><BR>> >> DMSE, MIT<BR>> >> Massachusetts<BR>> >><BR>> >> _______________________________________________<BR>> >> Pw_forum mailing list<BR>> >> Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org><BR>> >> http://www.democritos.it/mailman/listinfo/pw_forum<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>> > o ------------------------------------------------ o<BR>> > | Gabriele Sclauzero, PhD Student |<BR>> > | c/o: SISSA & CNR-INFM Democritos, |<BR>> > | via Beirut 2-4, 34014 Trieste (Italy) |<BR>> > | email: sclauzer@sissa.it |<BR>> > | phone: +39 040 3787 511 |<BR>> > | skype: gurlonotturno |<BR>> > o ------------------------------------------------ o<BR>> > _______________________________________________<BR>> > Pw_forum mailing list<BR>> > Pw_forum@pwscf.org<BR>> > http://www.democritos.it/mailman/listinfo/pw_forum<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>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091013/8b744cd5/attachment.htm <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 32<BR>> ****************************************<BR> <br /><hr />Windows Live: ÇÔ¸Õ·Õè§èÒ¢Öé¹à¾×èÍãËéà¾×è͹ÃѺÃÙé <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_2:092009' target='_new'>ÊÔ觷Õè¤Ø³Íѻവ㹠Facebook</a></body>
</html>