[Pw_forum] Re: Re: Error message with pw2wannier.x
Brad Malone
brad.malone at gmail.com
Mon Mar 19 22:48:47 CET 2007
As Jonathan told me after looking at my input files, I hadn't specified the
vectors in my wannier90 input file to enough precision. After changing that
it worked correctly. Also, for those with similar problems, you might want
to check your conversion from angstroms to atomic units, because a
difference between that and pwSCF's conversion could also result in an error
I believe.
On 3/16/07, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. calculation of magnetization at each atom site of a super cell
> (Prithwish Nandi)
> 2. Re: calculation of magnetization at each atom site of a
> super cell (Axel Kohlmeyer)
> 3. Error message with pw2wannier.x (Brad Malone)
> 4. Re: Error message with pw2wannier.x (Nicola Marzari)
>
> --__--__--
>
> Message: 1
> To: pw_forum at pwscf.org
> Date: Fri, 16 Mar 2007 13:14:46 +0600 (IST)
> From: Prithwish Nandi <pnspeaks at sify.com>
> Subject: [Pw_forum] calculation of magnetization at each atom site of a
> super cell
> Reply-To: pw_forum at pwscf.org
>
> This message is in MIME format.
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> ---MOQ1174031086ca5225d42e1d0d04e5a0eab2bbbc6a09
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>
>
> Hi,
>
> In PWSCF,is it possible to calculate the contribution by each atom to
> the total magnetization of a super cell? If it possible, how it can be
> done???
>
> Prithwish Nandi
> ---MOQ1174031086ca5225d42e1d0d04e5a0eab2bbbc6a09
> Content-Type: text/html
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>
> <pre>
> Hi,
>
> In PWSCF,is it possible to calculate the contribution by<br>each atom
> to the total magnetization of a super cell? If it possible,<br>how it can be
> done???
>
> Prithwish Nandi</pre>
>
> <br><br><A HREF="
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> ---MOQ1174031086ca5225d42e1d0d04e5a0eab2bbbc6a09--
>
> --__--__--
>
> Message: 2
> Date: Fri, 16 Mar 2007 05:17:56 -0500 (EST)
> From: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
> To: Prithwish Nandi <pnspeaks at sify.com>
> Cc: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] calculation of magnetization at each atom site of
> a
> super cell
> Reply-To: pw_forum at pwscf.org
>
>
> On Fri, 16 Mar 2007, Prithwish Nandi wrote:
>
> PN>
> PN> Hi,
> PN>
>
> PN> In PWSCF,is it possible to calculate the contribution by each
> PN> atom to the total magnetization of a super cell? If it possible, how
> PN> it can be done???
>
> please always search the mailing list for whether the topic you
> are interested in has already been discussed (and concluded).
> in your case, e.g.,
>
> http://www.democritos.it/pipermail/pw_forum/2006-December/005467.html
>
> and the related thread would be appropriate.
>
> cheers,
> axel.
> PN>
> PN> Prithwish Nandi
>
> --
> =======================================================================
> Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
> Center for Molecular Modeling -- University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
>
> --__--__--
>
> Message: 3
> Date: Fri, 16 Mar 2007 16:43:28 -0700
> From: "Brad Malone" <brad.malone at gmail.com>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] Error message with pw2wannier.x
> Reply-To: pw_forum at pwscf.org
>
> ------=_Part_84959_32874074.1174088608396
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> Hi, I'm getting the following error message when I run pw2wannier.x
>
> something wrong!
> rlatt(i,j) = 1.14274218052912335 at (i,j)= 1.142740000000009
> ERROR: 0032-184 MPI was not finalized in routine unknown, task 0
>
>
> I'm guessing that it has something to do with comparing coordinates
> between
> pwscf and wannier. Wannier's .nnkp file puts the units in angstroms (even
> if you specify it in atomic units in the .win file), while pwscf's
> dim(1)=#
> takes the number in atomic units. Are they converting and trying to
> compare
> these two numbers to too high of a precision? If so, how can I get around
> this?
>
> Thanks for your help!
> Brad
>
> ------=_Part_84959_32874074.1174088608396
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>
> <br><span class="gmail_quote"></span>Hi, I'm getting the following
> error message when I run pw2wannier.x <br><br><blockquote>something
> wrong!<br>rlatt(i,j) = 1.14274218052912335 at (i,j)=
> 1.142740000000009<br>ERROR: 0032-184 MPI was not finalized in routine
> unknown, task 0
> <br></blockquote><br>I'm guessing that it has something to do with
> comparing coordinates between pwscf and wannier. Wannier's .nnkp
> file puts the units in angstroms (even if you specify it in atomic units in
> the .win file), while pwscf's dim(1)=# takes the number in atomic
> units. Are they converting and trying to compare these two numbers to
> too high of a precision? If so, how can I get around this?
> <br><br>Thanks for your help!<br><span class="sg">Brad<br>
> </span>
>
> ------=_Part_84959_32874074.1174088608396--
>
> --__--__--
>
> Message: 4
> Date: Sat, 17 Mar 2007 01:14:57 -0400
> From: Nicola Marzari <marzari at MIT.EDU>
> Organization: Massachusetts Institute of Technology
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Error message with pw2wannier.x
> Reply-To: pw_forum at pwscf.org
>
>
>
> Dear Brad,
>
> just make sure you are not using the 1.0 version of wannier90 (that
> writes the lattice vectors to the nnkp file at a lower precision than
> that used to test consistency with pwscf).
>
> This was fixed in v1.0.1 and above. Otherwise, send us your input files
> (marzari at mit.edu, mostofi at mit.edu, jry20 at cam.ac.uk).
>
> nicola
>
>
>
>
> Brad Malone wrote:
> >
> > Hi, I'm getting the following error message when I run pw2wannier.x
> >
> > something wrong!
> > rlatt(i,j) = 1.14274218052912335 at (i,j)= 1.142740000000009
> > ERROR: 0032-184 MPI was not finalized in routine unknown, task 0
> >
> >
> > I'm guessing that it has something to do with comparing coordinates
> > between pwscf and wannier. Wannier's .nnkp file puts the units in
> > angstroms (even if you specify it in atomic units in the .win file),
> > while pwscf's dim(1)=# takes the number in atomic units. Are they
> > converting and trying to compare these two numbers to too high of a
> > precision? If so, how can I get around this?
> >
> > Thanks for your help!
> > Brad
>
>
> --
> ---------------------------------------------------------------------
> Prof Nicola Marzari Department of Materials Science and Engineering
> 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
>
>
> --__--__--
>
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