The ABINIT Users Mailing List ( CLOSED )

[lan haiping <lanhaiping@gmail.com>]

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>
To:	yelinhui@hotmail.com
References:	<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