[Pw_forum] Pw_forum Digest, Vol 29, Issue 44

[mtt physics]

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
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> Today's Topics:
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> 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.
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