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[Lingzhu Kong <kongl@physics.rutgers.edu>]

Tonatiuh,

Thanks. I am using 5.8.3.

Best,
Lingzhu

On Oct 29, 2009, at 5:26 AMThu, Oct 29, Tonatiuh Rangel wrote:

> Dear Lingzhu,
>
> I will check this issue.
>
> Can you tell me which abinit version  you are using?
>
> Best
> Tonatiuh
> > Dear Tonatiuh,
> >
> > I very much appreciate your reply.
> >
> > I tried the testing file "tw90_1" in Tutorial directory of abinit  
> > with 2
> > processors.
> > The job crashed with message "error, invpwk_local is overwritten"
> > and it did print out wannier90.eig, but not the ".mmn" and ".amn"  
> > files.
> >
> > I looked into the code and found the error came from the
> > "calculate_indices" subroutine in "mlwfovlp.F90". It seems the
> > number of k points is not correctly passed into this subroutine.
> > To be more specific, abinit program assigns half of the total k
> > points to each of the two processors while "calculate_indices"
> > assumes the total number of k points and leads to array overflow.
> >
> > Any suggestions on how to avoid or fix it? Thanks!
> >
> > Lingzhu
> >
> >
> > On Wed, 28 Oct 2009, Tonatiuh Rangel wrote:
> >
> > > Dear Lingzhu,
> > >
> > > The wannier90 interface with abinit is parallelized.
> > >
> > > Abinit can construct the input files you need
> > > for Wannier90 (.amn, .eig and .mmn matrices)
> > > in parallel.
> > >
> > > Then you need to run Wannier90 in standalone mode.
> > > This has to be in serial since Wannier90 is not parallelized.
> > >
> > > Best
> > > Tonatiuh
> > >
> > >
> > >
> > > > No, wannier90 can only be executed serially.
> > > >
> > > > Regards,
> > > >
> > > > On Wed, Oct 28, 2009 at 5:57 AM, kong <kongl@physics.rutgers.edu>
> > > > wrote:
> > > >
> > > > > Dear abinit users,
> > > > >
> > > > > I am trying to use wannier90 in abinit to construct localized  
> > > > > orbitals
> > > > > and
> > > > > I
> > > > > would like to
> > > > > run the jobs in parallel. Is the wannier90 part parallelized?  
> > > > > Thanks!
> > > > >
> > > > > Lingzhu
> > > >
> > > >
> > > >
> > > > --
> > > > Hai-Ping Lan
> > > > Department of Electronics ,
> > > > Peking University , Bejing, 100871
> > > > lanhaiping@gmail.com, hplan@pku.edu.cn