The ABINIT Users Mailing List ( CLOSED )

["D. R. Hamann" <drhamann@mat-simresearch.com>]

Dear Hai-Ping,

The wannier90 code which supplies the library routines is strictly a 
sequential code, so you should do your GW in parallel, and then do the 
wannier function run as a separate sequentail run.  We probably need a 
test to stop things earlier, as well as clearer documentation.

Best regards,
Don

lan haiping wrote:
> Dear Don,
>
> I tried to run your  GW+MLWFs scheme with 
> $abinit/tests/wannier90/Input/t03.in <http://t03.in> parallelly, but 
> it always failed after  GW calculations and gave  error information below
> " mlwfovlp_qp : ERROR
>   orthonormality error for quasiparticle wave functions.
>   spin=   1  k point=     5  ortho_err= 2.6E+02 >1E-6
>   Action : Be sure input nband>=maxval(bndgw)
> "
> But i can finish this test by running serially.
> I also try to  perform this test in another workstation, and it gave 
> me the same behavior. 
> The version i used for tests is 5.7.3, and the compilor is ifort 10.1 
> with open-mpi, would you please give me some comments and advices for 
> this test ?
>
> Regards,
> Hai-Ping
>
> On Fri, Feb 6, 2009 at 10:15 PM, D. R. Hamann 
> <drhamann@mat-simresearch.com <mailto:drhamann@mat-simresearch.com>> 
> wrote:
>
>
>
>     -------- Original Message --------
>     Subject:    Re: [abinit-forum] generate the GW band structure
>     Date:       Fri, 06 Feb 2009 09:14:03 -0500
>     From:       D. R. Hamann <drhamann@mat-simresearch.com>
>     <mailto:drhamann@mat-simresearch.com>
>     To:         yelinhui@hotmail.com <mailto:yelinhui@hotmail.com>
>     References:         <sympa.1233887840.2684.463@abinit.org>
>     <mailto:sympa.1233887840.2684.463@abinit.org>
>
>
>
>     Dear Linhui,
>
>     For documentation of the methods, see D. R. Hamann and D.
>     Vanderbilt, Phys. Rev. B *79*, 045109 (2009).  An example with
>     reasonably good notes in 5.7.2 is tests/wannier90/Input/t03.in
>     <http://t03.in>.  Also see the README, and be sure to go through
>     the wannier90 tutorial (LDA-based) first.
>
>
>     Don Hamann
>
>     yelinhui@hotmail.com <mailto:yelinhui@hotmail.com> wrote:
> >     Thanks for the reply. Is there any document on how to do this? Or maybe an
> >     example input?
> >
> >     Linhui
> >
> >       
>
>     -- 
>     D. R. Hamann
>     Mat-Sim Research LLC    | Department of Physics
>     P.O. Box 742            |  and Astronomy
>     Murray Hill, NJ 07974   | Rutgers University
>     phone: 908-370-8079     | 732-445-5500, x4381
>
>     email: drhamann@mat-simresearch.com <mailto:drhamann@mat-simresearch.com>
>
>         
>
>
>     -- 
>     D. R. Hamann
>     Mat-Sim Research LLC    | Department of Physics
>     P.O. Box 742            |  and Astronomy
>     Murray Hill, NJ 07974   | Rutgers University
>     phone: 908-370-8079     | 732-445-5500, x4381
>
>     email: drhamann@mat-simresearch.com <mailto:drhamann@mat-simresearch.com>
>
>         
>
>
>
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping@gmail.com <mailto:lanhaiping@gmail.com>, hplan@pku.edu.cn 
> <mailto:hplan@pku.edu.cn>

--
D. R. Hamann
Mat-Sim Research LLC    | Department of Physics
P.O. Box 742            |  and Astronomy
Murray Hill, NJ 07974   | Rutgers University
phone: 908-370-8079     | 732-445-5500, x4381

email: drhamann@mat-simresearch.com