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[lan haiping <lanhaiping@gmail.com>]

Dear Don,
I have a problem about kptgw setting for QP-wannier90 calculation. 
When i run wannier calculation with kptgw setting for Gamma, it give me an error information that
"Set of GW irreducible-zone kptgw in input file is inconsistent
  with full-zone set being used for wannier90 setup. "

How should I play with kptgw for wannier calculation, I am a little confused since Gamma should be at the irreducible -zone,

Best,

On Mon, Mar 23, 2009 at 12:32 AM, D. R. Hamann <drhamann@mat-simresearch.com> wrote:

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

-- 
Hai-Ping Lan 
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn