[Pw_forum] piezoelectric tensor in Pb(ZrxTi1-x)O3

Wed Nov 18 06:49:08 CET 2009

Dear Lorenzo Paulatto and all

I want to calculated piezoelectric constant from when atom displaced in the perfect tetragonal it shown polarization calculate with Berry phase method. The piezoelectric calculated from First-principles.

Are there the code for calculate piezoelectric in QE 

regard

Abdulmutta Thatribud

> From: pw_forum-request at pwscf.org
> Subject: Pw_forum Digest, Vol 29, Issue 45
> To: pw_forum at pwscf.org
> Date: Wed, 18 Nov 2009 05:48:58 +0100
> 
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> When replying, please edit your Subject line so it is more specific
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> 
> Today's Topics:
> 
> 1. Re: Constraints HOWTO (Paolo Giannozzi)
> 2. Re: Pw_forum Digest, Vol 29, Issue 44 (mtt physics)
> 3. Re: Pw_forum Digest, Vol 29, Issue 44 (Lorenzo Paulatto)
> 4. Re: nothing is written to the output file (H.Y Liu)
> 5. Re: Constraints HOWTO (Jairo Arbey Rodriguez Martinez)
> 6. lowdin charge (yaldaa kh)
> 7. Cannot run parallel jobs with openmpi (Jiaye Li)
> 8. Virtual crystal approximation for vacancy (yuning wu)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Tue, 17 Nov 2009 16:39:43 +0100
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Constraints HOWTO
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B02C3BF.3050509 at democritos.it>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
> Jairo Arbey Rodriguez Martinez wrote:
> 
> > After that, nothing is mentioned in the output about the constraint.
> 
> constraints are implemented only in some types of MD and damped MD:
> is that what you did?
> 
> P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Tue, 17 Nov 2009 23:08:02 +0700
> From: mtt physics <mtt_turion at hotmail.com>
> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 29, Issue 44
> To: <pw_forum at pwscf.org>
> Message-ID: <COL109-W61B80FAB9841BFF332EA37E6A40 at phx.gbl>
> Content-Type: text/plain; charset="windows-874"
> 
> 
> How about I want convert ABINIT to QE (Abdulmutta Thatribud)
> 
> > From: pw_forum-request at pwscf.org
> > Subject: Pw_forum Digest, Vol 29, Issue 44
> > To: pw_forum at pwscf.org
> > Date: Tue, 17 Nov 2009 15:18:01 +0100
> > 
> > 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: makov-payne or ee (Stefano de Gironcoli)
> > 2. Constraints HOWTO (Jairo Arbey Rodriguez Martinez)
> > 
> > 
> > ----------------------------------------------------------------------
> > 
> > Message: 1
> > Date: Tue, 17 Nov 2009 12:17:21 +0100
> > From: Stefano de Gironcoli <degironc at sissa.it>
> > Subject: Re: [Pw_forum] makov-payne or ee
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <4B028641.80204 at sissa.it>
> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> > 
> > Sorry for my previous message.
> > Lorenzo is right. Makov Payne correction is only implemented for ibrav = 
> > 1,2,3
> > stefano
> > 
> > Lorenzo Paulatto wrote:
> > > Replying to message "[Pw_forum] makov-payne or ee" from ali kazempour 
> > > (17/11/09):
> > > 
> > >> I want to do charged calculation in a supercell that is not cubic. I saw 
> > >> esspresso can do makov-payne by " asuume_isolated=.true' in periodic 
> > >> boundary condition and also do ee in open boundary condition. Since my 
> > >> supercell is not cubic how can I use makov-payne for non-cubic 
> > >> supercell.?
> > >> 
> > >
> > > No, Makov-Payne correction is only implemented for cubic lattices 
> > > (ibrav=1,2,3).
> > >
> > > MP correction is based on the analytic summation of dipole and quadrupole 
> > > terms it is in principle extendible to any kind of lattice. You "only" 
> > > have to compute the analytical integrals and plug the expressions in the 
> > > code, if you are willing to contribute the analytical part, I'm willing to 
> > > give support for the implementation.
> > >
> > > regards
> > >
> > >
> > > 
> > 
> > 
> > 
> > ------------------------------
> > 
> > Message: 2
> > Date: Tue, 17 Nov 2009 09:17:58 -0500
> > From: Jairo Arbey Rodriguez Martinez <jarodriguezm at bt.unal.edu.co>
> > Subject: [Pw_forum] Constraints HOWTO
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID:
> > <74d8a4ef0911170617m1130f748m856f82b511d69c6b at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> > 
> > Dear Dr. Carlo Sbraccia and users
> > 
> > I am making a constraint that forces an atom to move on a plane
> > defined by A*x + B*y +C*z = D, where (x,y,z) is the position of the
> > atom. I have followed the detailed instructions of the manual
> > "constraints_HOWTO.pdf", but what I made does not work. The atom moves
> > freely. I attach the two modules read_cards.f90 and
> > constrains_module.f90 with the new constraint, and I hope to get help.
> > The code compiles, links and executes well, but the constraint does
> > not work.
> > 
> > The lines in the input are:
> > --------------------------------------------------------------
> > CONSTRAINTS
> > 1 0.5D-6
> > mov_on_plane 1 -6.178444739 2.007498388 0.000000000 0.000000000
> > --------------------------------------------------------------
> > Some lines of the output are:
> > Waiting for input...
> > Reading 1 constraints; tolerance: 0.000000
> > 1) atom 1 is restricted to move on the plane/line
> > -6.17844474 * X + 2.00749839 * Y + 0.00000000 * Z =
> > 0.00000000
> > ...
> > ... constr target set (n= 1) = T
> > constr_target on atom 1 = 0.00000000
> > ...
> > ...
> > ---------------------------------------------------------------
> > After that, nothing is mentioned in the output about the constraint.
> > The scf cycles and the relaxation of the ions seem normal. Thanks in
> > advance for your help
> > -- 
> > Jairo Arbey Rodr?guez M.
> > -------------- next part --------------
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> > Type: text/x-fortran
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> > Desc: not available
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> > 
> > ------------------------------
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
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> > 
> > 
> > End of Pw_forum Digest, Vol 29, Issue 44
> > ****************************************
> 
> _________________________________________________________________
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> ------------------------------
> 
> Message: 3
> Date: Tue, 17 Nov 2009 17:14:51 +0100
> From: "Lorenzo Paulatto" <paulatto at sissa.it>
> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 29, Issue 44
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <op.u3jre1pta8x26q at paulax>
> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
> 
> Replying to message "Re: [Pw_forum] Pw_forum Digest, Vol 29, Issue 44" 
> from mtt physics (17/11/09):
> > How about I want convert ABINIT to QE (Abdulmutta Thatribud)
> 
> Well, it depends on *what* you want to convert. Anyway, have a look here: 
> <http://qe-forge.org/frs/?group_id=10&release_id=36>
> 
> regards
> 
> -- 
> 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: 4
> Date: Wed, 18 Nov 2009 00:29:53 +0800
> From: "H.Y Liu" <ouuing at gmail.com>
> Subject: Re: [Pw_forum] nothing is written to the output file
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <dd313c640911170829s662ee906i52d060a4cc038f27 at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
> 
> you needn't consider it. perhaps your task is expensive on performing
> some run. in fact, the import files about calculating are that tmp
> files which you should the tmp direct.
> so you really look if the size of tmp file is increasing. you should
> know the performing is ok.
> 
> best regards.
> 
> On Fri, Oct 30, 2009 at 7:20 PM, Hong LI <hongli at imr.ac.cn> wrote:
> > Dear users,
> >
> > We?are using espresso to relax the atomic structures of an alloy, there is a
> > problem that after several days of running?the size of *.out is still zero,
> > nothing is written to the output file. If we kill the job then the
> > output?file is not empty. Some?small jobs run fine, I mean the information
> > is?updated?from time to time?during the calculation.?It seems?this is just
> > an occasional case. Does anyone here encounter similar problem before, any
> > suggestions to solve this problem ? Many thanks.
> >
> > Best wishes.
> > Hong
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> 
> 
> 
> -- 
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
> Hanyu Liu(???),
> MS.
> State key Laboratory of Superhard Materials, Jilin University, China
> Email: liuhanyu08 at mails.jlu.edu.cn ouuing at gmail.com
> 
> 
> ------------------------------
> 
> Message: 5
> Date: Tue, 17 Nov 2009 11:53:30 -0500
> From: Jairo Arbey Rodriguez Martinez <jarodriguezm at bt.unal.edu.co>
> Subject: Re: [Pw_forum] Constraints HOWTO
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <74d8a4ef0911170853q5de85b58jb1ac707a136ad96 at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
> 
> I have used both: car-parrinello md (damped, with program cp.x ) and
> in pw.x, ion_dynamics = bfgs (default)
> 
> 
> 2009/11/17 Paolo Giannozzi <giannozz at democritos.it>:
> > Jairo Arbey Rodriguez Martinez wrote:
> >
> >> After that, nothing is mentioned in the output about the constraint.
> >
> > constraints are implemented only in some types of MD and damped MD:
> > is that what you did?
> >
> > P.
> > --
> > Paolo Giannozzi, Democritos and University of Udine, Italy
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
> 
> 
> -- 
> Jairo Arbey Rodr?guez M.
> 
> 
> ------------------------------
> 
> Message: 6
> Date: Tue, 17 Nov 2009 11:39:29 -0800
> From: yaldaa kh <yaldachem at gmail.com>
> Subject: [Pw_forum] lowdin charge
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <47431d9f0911171139se70cfb3h38dfeb3550facdc6 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> dear all
> I performed pdos calculation(scf ,nscf pdos) for Cu slab ,but in lowdin
> charge, the Cu-p had some charge while p orbitals in Cu atom are unoccupied.
> if this result is wrong?
> thanks a lot
> yaldaa Kh.
> chem. student
> Azad university Iran
> -------------- next part --------------
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> ------------------------------
> 
> Message: 7
> Date: Wed, 18 Nov 2009 10:24:13 +0800
> From: Jiaye Li <jameslipd at gmail.com>
> Subject: [Pw_forum] Cannot run parallel jobs with openmpi
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <b5d787260911171824v5b63ba1dudb44b643c681bf47 at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> Dear users
> 
> I installed q-espresso 4.1.1, mpich2-1.2 and openmpi-1.3.3 on a single cpu
> PC. I tested some jobs with mpich2, which works successfully. But I met with
> some problems with openmpi runs. For example, when I type "mpirun -np 4 pw.x
> <input >output", only one-qaurter of the cpu(25%) is taken up. In fact, when
> I used mpich2, 100% cpu was taken up. The openmpi should be installed
> correctly, because there is no error reported upon compilation and the test
> of vasp run with openmpi takes up 100% cpu (four processes).
> 
> I am wondering if openmpi is compatible with pwscf?
> 
> -- 
> Sincerely yours
> 
> Jiaye Li
> -------------- next part --------------
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> 
> ------------------------------
> 
> Message: 8
> Date: Tue, 17 Nov 2009 23:48:53 -0500
> From: yuning wu <ynwuyang at gmail.com>
> Subject: [Pw_forum] Virtual crystal approximation for vacancy
> To: pw_forum at pwscf.org
> Message-ID: <4B037CB5.6040304 at gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
> Dear all,
> 
> I am considering to use virtual crystal approximation to study a system 
> with vacancy doped, and I do not know what I am supposed to generate a 
> VCA psuedopotential for a mixture of an atom and a vacancy. I guess it 
> is zero for the vacancy but I am not sure. Any ideas please? Thanks very 
> much.
> 
> Best,
> 
> Yuning
> 
> #####################
> 
> Yuning Wu
> Department of Physics & Quantum Theory Project
> University of Florida
> Gainesville, FL 32611
> 
> 
> 
> ------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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> 
> End of Pw_forum Digest, Vol 29, Issue 45
> ****************************************

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