[gpaw-users] gpaw-users Digest, Vol 41, Issue 4

[mohnish pandey]

Hi!

It does work with CG. Though I got the same error while using a specific
kind of unit cell which was rhombohedral(I chose that cell to study
antiferromagnetism with minimum number of atom). You could try the
calculation with rmm-diis and see if you get the same error. And if you do
then you may consider using a different unitcell :(


On Tue, Jun 11, 2013 at 12:00 PM,
<gpaw-users-request at listserv.fysik.dtu.dk>wrote:

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> Today's Topics:
>
>    1. Does PW and stress tensor optimization work with CG
>       eigensolver? (Rasmus Karlsson)
>    2. Re: Slides and videos from last weeks workshop
>       (Jens J?rgen Mortensen)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 10 Jun 2013 16:40:35 +0200
> From: Rasmus Karlsson <rasmusk at kth.se>
> Subject: [gpaw-users] Does PW and stress tensor optimization work with
>         CG      eigensolver?
> To: gpaw-users at listserv.fysik.dtu.dk
> Message-ID: <51B5E563.8000307 at kth.se>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Hi!
> Do stress tensor optimizations work with the CG eigensolver in PW mode?
> I just tried running such a calculation, but got the following error:
>
> "  File "/home/r/rasmusk/pfs/programs/gpaw_trunk_abisko/gpaw/hs_operator
> s.py", line 13, in reshape
>      R_nG = reshape(self.Htpsit_nG, psit_nG.shape)
>    File "/home/r/rasmusk/pfs/programs/gpaw_trunk_abisko/gpaw/hs_operator
> s.py", line 13, in reshape
>      return a_x.ravel()[:np.prod(shape)].reshape(shape)
> AttributeError: 'NoneType' object has no attribute 'ravel'
> GPAW CLEANUP (node 68): <type 'exceptions.AttributeError'> occurred.
> Calling MPI_Abort!
> "
>
> Thanks,
> Rasmus
>
>
> --
> Rasmus Karlsson, PhD student
> Applied Electrochemistry
> School of Chemical Science and Engineering
> KTH Royal Institute of Technology
> SE-100 44 Stockholm
> Sweden
>
>
>
> ------------------------------
>
> Message: 2
> Date: Tue, 11 Jun 2013 10:43:46 +0200
> From: Jens J?rgen Mortensen <jensj at fysik.dtu.dk>
> Subject: Re: [gpaw-users] Slides and videos from last weeks workshop
> To: "gpaw-users at listserv.fysik.dtu.dk"
>         <gpaw-users at listserv.fysik.dtu.dk>
> Message-ID: <51B6E342.4040101 at fysik.dtu.dk>
> Content-Type: text/plain; charset="ISO-8859-1"; format=flowed
>
> Den 28-05-2013 12:46, Jens J?rgen Mortensen skrev:
> > Hi!
> >
> > All the videos from last weeks workshop are now on youtube:
> >
> >   http://www.youtube.com/gpawtv
> >
> > Currently, Mikael Kuisma is in the lead with 53 views!  Pdf-files are
> > available here (two talks are still missing):
> >
> >   https://wiki.fysik.dtu.dk/gpaw/devel/workshop.html#program
>
> All the slides are now available:
>
>      https://wiki.fysik.dtu.dk/gpaw/devel/workshop.html
>
> enjoy!
>
> > Jens J?rgen
> >
> >
> >
> >
> >
>
>
>
> ------------------------------
>
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> End of gpaw-users Digest, Vol 41, Issue 4
> *****************************************
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey,
PhD Student,
Center for Atomic-scale Materials Design,
Department of Physics,
Technical University of Denmark
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