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Dear Lorenzo Paulatto and all<BR>
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.<BR>
Are there the code for calculate piezoelectric in QE <BR>
<BR>
regard<BR>
Abdulmutta Thatribud<BR> <BR>> From: pw_forum-request@pwscf.org<BR>> Subject: Pw_forum Digest, Vol 29, Issue 45<BR>> To: pw_forum@pwscf.org<BR>> Date: Wed, 18 Nov 2009 05:48:58 +0100<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. Re: Constraints HOWTO (Paolo Giannozzi)<BR>> 2. Re: Pw_forum Digest, Vol 29, Issue 44 (mtt physics)<BR>> 3. Re: Pw_forum Digest, Vol 29, Issue 44 (Lorenzo Paulatto)<BR>> 4. Re: nothing is written to the output file (H.Y Liu)<BR>> 5. Re: Constraints HOWTO (Jairo Arbey Rodriguez Martinez)<BR>> 6. lowdin charge (yaldaa kh)<BR>> 7. Cannot run parallel jobs with openmpi (Jiaye Li)<BR>> 8. Virtual crystal approximation for vacancy (yuning wu)<BR>> <BR>> <BR>> ----------------------------------------------------------------------<BR>> <BR>> Message: 1<BR>> Date: Tue, 17 Nov 2009 16:39:43 +0100<BR>> From: Paolo Giannozzi <giannozz@democritos.it><BR>> Subject: Re: [Pw_forum] Constraints HOWTO<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID: <4B02C3BF.3050509@democritos.it><BR>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<BR>> <BR>> Jairo Arbey Rodriguez Martinez wrote:<BR>> <BR>> > After that, nothing is mentioned in the output about the constraint.<BR>> <BR>> constraints are implemented only in some types of MD and damped MD:<BR>> is that what you did?<BR>> <BR>> P.<BR>> -- <BR>> Paolo Giannozzi, Democritos and University of Udine, Italy<BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 2<BR>> Date: Tue, 17 Nov 2009 23:08:02 +0700<BR>> From: mtt physics <mtt_turion@hotmail.com><BR>> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 29, Issue 44<BR>> To: <pw_forum@pwscf.org><BR>> Message-ID: <COL109-W61B80FAB9841BFF332EA37E6A40@phx.gbl><BR>> Content-Type: text/plain; charset="windows-874"<BR>> <BR>> <BR>> How about I want convert ABINIT to QE (Abdulmutta Thatribud)<BR>> <BR>> > From: pw_forum-request@pwscf.org<BR>> > Subject: Pw_forum Digest, Vol 29, Issue 44<BR>> > To: pw_forum@pwscf.org<BR>> > Date: Tue, 17 Nov 2009 15:18:01 +0100<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. Re: makov-payne or ee (Stefano de Gironcoli)<BR>> > 2. Constraints HOWTO (Jairo Arbey Rodriguez Martinez)<BR>> > <BR>> > <BR>> > ----------------------------------------------------------------------<BR>> > <BR>> > Message: 1<BR>> > Date: Tue, 17 Nov 2009 12:17:21 +0100<BR>> > From: Stefano de Gironcoli <degironc@sissa.it><BR>> > Subject: Re: [Pw_forum] makov-payne or ee<BR>> > To: PWSCF Forum <pw_forum@pwscf.org><BR>> > Message-ID: <4B028641.80204@sissa.it><BR>> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed<BR>> > <BR>> > Sorry for my previous message.<BR>> > Lorenzo is right. Makov Payne correction is only implemented for ibrav = <BR>> > 1,2,3<BR>> > stefano<BR>> > <BR>> > Lorenzo Paulatto wrote:<BR>> > > Replying to message "[Pw_forum] makov-payne or ee" from ali kazempour <BR>> > > (17/11/09):<BR>> > > <BR>> > >> I want to do charged calculation in a supercell that is not cubic. I saw <BR>> > >> esspresso can do makov-payne by " asuume_isolated=.true' in periodic <BR>> > >> boundary condition and also do ee in open boundary condition. Since my <BR>> > >> supercell is not cubic how can I use makov-payne for non-cubic <BR>> > >> supercell.?<BR>> > >> <BR>> > ><BR>> > > No, Makov-Payne correction is only implemented for cubic lattices <BR>> > > (ibrav=1,2,3).<BR>> > ><BR>> > > MP correction is based on the analytic summation of dipole and quadrupole <BR>> > > terms it is in principle extendible to any kind of lattice. You "only" <BR>> > > have to compute the analytical integrals and plug the expressions in the <BR>> > > code, if you are willing to contribute the analytical part, I'm willing to <BR>> > > give support for the implementation.<BR>> > ><BR>> > > regards<BR>> > ><BR>> > ><BR>> > > <BR>> > <BR>> > <BR>> > <BR>> > ------------------------------<BR>> > <BR>> > Message: 2<BR>> > Date: Tue, 17 Nov 2009 09:17:58 -0500<BR>> > From: Jairo Arbey Rodriguez Martinez <jarodriguezm@bt.unal.edu.co><BR>> > Subject: [Pw_forum] Constraints HOWTO<BR>> > To: PWSCF Forum <pw_forum@pwscf.org><BR>> > Message-ID:<BR>> > <74d8a4ef0911170617m1130f748m856f82b511d69c6b@mail.gmail.com><BR>> > Content-Type: text/plain; charset="iso-8859-1"<BR>> > <BR>> > Dear Dr. Carlo Sbraccia and users<BR>> > <BR>> > I am making a constraint that forces an atom to move on a plane<BR>> > defined by A*x + B*y +C*z = D, where (x,y,z) is the position of the<BR>> > atom. I have followed the detailed instructions of the manual<BR>> > "constraints_HOWTO.pdf", but what I made does not work. The atom moves<BR>> > freely. I attach the two modules read_cards.f90 and<BR>> > constrains_module.f90 with the new constraint, and I hope to get help.<BR>> > The code compiles, links and executes well, but the constraint does<BR>> > not work.<BR>> > <BR>> > The lines in the input are:<BR>> > --------------------------------------------------------------<BR>> > CONSTRAINTS<BR>> > 1 0.5D-6<BR>> > mov_on_plane 1 -6.178444739 2.007498388 0.000000000 0.000000000<BR>> > --------------------------------------------------------------<BR>> > Some lines of the output are:<BR>> > Waiting for input...<BR>> > Reading 1 constraints; tolerance: 0.000000<BR>> > 1) atom 1 is restricted to move on the plane/line<BR>> > -6.17844474 * X + 2.00749839 * Y + 0.00000000 * Z =<BR>> > 0.00000000<BR>> > ...<BR>> > ... constr target set (n= 1) = T<BR>> > constr_target on atom 1 = 0.00000000<BR>> > ...<BR>> > ...<BR>> > ---------------------------------------------------------------<BR>> > After that, nothing is mentioned in the output about the constraint.<BR>> > The scf cycles and the relaxation of the ions seem normal. Thanks in<BR>> > advance for your help<BR>> > -- <BR>> > Jairo Arbey Rodr?guez M.<BR>> > -------------- next part --------------<BR>> > A non-text attachment was scrubbed...<BR>> > Name: read_cards.f90<BR>> > Type: text/x-fortran<BR>> > Size: 87831 bytes<BR>> > Desc: not available<BR>> > Url : http://www.democritos.it/pipermail/pw_forum/attachments/20091117/45b29006/attachment.bin <BR>> > -------------- next part --------------<BR>> > A non-text attachment was scrubbed...<BR>> > Name: constraints_module.f90<BR>> > Type: text/x-fortran<BR>> > Size: 53741 bytes<BR>> > Desc: not available<BR>> > Url : http://www.democritos.it/pipermail/pw_forum/attachments/20091117/45b29006/attachment-0001.bin <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 29, Issue 44<BR>> > ****************************************<BR>> <BR>> _________________________________________________________________<BR>> Windows 7 ????: ????????????????????????? ?????????????????<BR>> http://windows.microsoft.com/shop<BR>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091117/c9d947bb/attachment-0001.htm <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 3<BR>> Date: Tue, 17 Nov 2009 17:14:51 +0100<BR>> From: "Lorenzo Paulatto" <paulatto@sissa.it><BR>> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 29, Issue 44<BR>> To: "PWSCF Forum" <pw_forum@pwscf.org><BR>> Message-ID: <op.u3jre1pta8x26q@paulax><BR>> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<BR>> <BR>> Replying to message "Re: [Pw_forum] Pw_forum Digest, Vol 29, Issue 44" <BR>> from mtt physics (17/11/09):<BR>> > How about I want convert ABINIT to QE (Abdulmutta Thatribud)<BR>> <BR>> Well, it depends on *what* you want to convert. Anyway, have a look here: <BR>> <http://qe-forge.org/frs/?group_id=10&release_id=36><BR>> <BR>> regards<BR>> <BR>> -- <BR>> Lorenzo Paulatto<BR>> SISSA & DEMOCRITOS (Trieste)<BR>> phone: +39 040 3787 511<BR>> skype: paulatz<BR>> www: http://people.sissa.it/~paulatto/<BR>> <BR>> *** save italian brains ***<BR>> http://saveitalianbrains.wordpress.com/<BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 4<BR>> Date: Wed, 18 Nov 2009 00:29:53 +0800<BR>> From: "H.Y Liu" <ouuing@gmail.com><BR>> Subject: Re: [Pw_forum] nothing is written to the output file<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID:<BR>> <dd313c640911170829s662ee906i52d060a4cc038f27@mail.gmail.com><BR>> Content-Type: text/plain; charset=UTF-8<BR>> <BR>> you needn't consider it. perhaps your task is expensive on performing<BR>> some run. in fact, the import files about calculating are that tmp<BR>> files which you should the tmp direct.<BR>> so you really look if the size of tmp file is increasing. you should<BR>> know the performing is ok.<BR>> <BR>> best regards.<BR>> <BR>> On Fri, Oct 30, 2009 at 7:20 PM, Hong LI <hongli@imr.ac.cn> wrote:<BR>> > Dear users,<BR>> ><BR>> > We?are using espresso to relax the atomic structures of an alloy, there is a<BR>> > problem that after several days of running?the size of *.out is still zero,<BR>> > nothing is written to the output file. If we kill the job then the<BR>> > output?file is not empty. Some?small jobs run fine, I mean the information<BR>> > is?updated?from time to time?during the calculation.?It seems?this is just<BR>> > an occasional case. Does anyone here encounter similar problem before, any<BR>> > suggestions to solve this problem ? Many thanks.<BR>> ><BR>> > Best wishes.<BR>> > Hong<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>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-<BR>> Hanyu Liu(???),<BR>> MS.<BR>> State key Laboratory of Superhard Materials, Jilin University, China<BR>> Email: liuhanyu08@mails.jlu.edu.cn ouuing@gmail.com<BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 5<BR>> Date: Tue, 17 Nov 2009 11:53:30 -0500<BR>> From: Jairo Arbey Rodriguez Martinez <jarodriguezm@bt.unal.edu.co><BR>> Subject: Re: [Pw_forum] Constraints HOWTO<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID:<BR>> <74d8a4ef0911170853q5de85b58jb1ac707a136ad96@mail.gmail.com><BR>> Content-Type: text/plain; charset=ISO-8859-1<BR>> <BR>> I have used both: car-parrinello md (damped, with program cp.x ) and<BR>> in pw.x, ion_dynamics = bfgs (default)<BR>> <BR>> <BR>> 2009/11/17 Paolo Giannozzi <giannozz@democritos.it>:<BR>> > Jairo Arbey Rodriguez Martinez wrote:<BR>> ><BR>> >> After that, nothing is mentioned in the output about the constraint.<BR>> ><BR>> > constraints are implemented only in some types of MD and damped MD:<BR>> > is that what you did?<BR>> ><BR>> > P.<BR>> > --<BR>> > Paolo Giannozzi, Democritos and University of Udine, Italy<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>> Jairo Arbey Rodr?guez M.<BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 6<BR>> Date: Tue, 17 Nov 2009 11:39:29 -0800<BR>> From: yaldaa kh <yaldachem@gmail.com><BR>> Subject: [Pw_forum] lowdin charge<BR>> To: pw_forum <pw_forum@pwscf.org><BR>> Message-ID:<BR>> <47431d9f0911171139se70cfb3h38dfeb3550facdc6@mail.gmail.com><BR>> Content-Type: text/plain; charset="iso-8859-1"<BR>> <BR>> dear all<BR>> I performed pdos calculation(scf ,nscf pdos) for Cu slab ,but in lowdin<BR>> charge, the Cu-p had some charge while p orbitals in Cu atom are unoccupied.<BR>> if this result is wrong?<BR>> thanks a lot<BR>> yaldaa Kh.<BR>> chem. student<BR>> Azad university Iran<BR>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091117/6875fad6/attachment-0001.htm <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 7<BR>> Date: Wed, 18 Nov 2009 10:24:13 +0800<BR>> From: Jiaye Li <jameslipd@gmail.com><BR>> Subject: [Pw_forum] Cannot run parallel jobs with openmpi<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID:<BR>> <b5d787260911171824v5b63ba1dudb44b643c681bf47@mail.gmail.com><BR>> Content-Type: text/plain; charset="utf-8"<BR>> <BR>> Dear users<BR>> <BR>> I installed q-espresso 4.1.1, mpich2-1.2 and openmpi-1.3.3 on a single cpu<BR>> PC. I tested some jobs with mpich2, which works successfully. But I met with<BR>> some problems with openmpi runs. For example, when I type "mpirun -np 4 pw.x<BR>> <input >output", only one-qaurter of the cpu(25%) is taken up. In fact, when<BR>> I used mpich2, 100% cpu was taken up. The openmpi should be installed<BR>> correctly, because there is no error reported upon compilation and the test<BR>> of vasp run with openmpi takes up 100% cpu (four processes).<BR>> <BR>> I am wondering if openmpi is compatible with pwscf?<BR>> <BR>> -- <BR>> Sincerely yours<BR>> <BR>> Jiaye Li<BR>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091118/ccb3e7a8/attachment-0001.htm <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 8<BR>> Date: Tue, 17 Nov 2009 23:48:53 -0500<BR>> From: yuning wu <ynwuyang@gmail.com><BR>> Subject: [Pw_forum] Virtual crystal approximation for vacancy<BR>> To: pw_forum@pwscf.org<BR>> Message-ID: <4B037CB5.6040304@gmail.com><BR>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<BR>> <BR>> Dear all,<BR>> <BR>> I am considering to use virtual crystal approximation to study a system <BR>> with vacancy doped, and I do not know what I am supposed to generate a <BR>> VCA psuedopotential for a mixture of an atom and a vacancy. I guess it <BR>> is zero for the vacancy but I am not sure. Any ideas please? Thanks very <BR>> much.<BR>> <BR>> Best,<BR>> <BR>> Yuning<BR>> <BR>> #####################<BR>> <BR>> Yuning Wu<BR>> Department of Physics & Quantum Theory Project<BR>> University of Florida<BR>> Gainesville, FL 32611<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>> End of Pw_forum Digest, Vol 29, Issue 45<BR>> ****************************************<BR> <br /><hr />Windows 7 ใหม่: ค้นหาพีซีที่เหมาะสมกับคุณ <a href='http://windows.microsoft.com/shop' target='_new'>เรียนรู้เพิ่มเติม</a></body>
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