The ABINIT Users Mailing List ( CLOSED )

["Tonatiuh Rangel" <Tonatiuh.Rangel@uclouvain.be>]

Unfortunately the code is not paralellized for the Wannier90 routines.

So, you can run in parallel from dataset 1 to 6
and then run in serial dataset 7

use
ndtset 6
jdtset 1 2 3 4 5 6

for the first run,

and the
ndtset 1
jdtset 7

for the second one.
Best
Tonatiuh Rangel




> Dear Don,
>
> I tried to run your  GW+MLWFs scheme with $abinit/tests/wannier90/Input/
> 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>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> <drhamann@mat-simresearch.com>
>> To:
>> yelinhui@hotmail.com  References:
>> <sympa.1233887840.2684.463@abinit.org><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.  Also see the README, and be sure
>> to go through the wannier90 tutorial (LDA-based) first.
>>
>> Don Hamann
>>
>> 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
>>
>>
>> --
>> 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
>>
>>
>
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping@gmail.com, hplan@pku.edu.cn
>