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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 /><hr />Windows 7 ใหม่: ค้นหาพีซีที่เหมาะสมกับคุณ <a href='http://windows.microsoft.com/shop' target='_new'>เรียนรู้เพิ่มเติม</a></body>
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