[Wannier] Re: questions about wannier

[Jonathan Yates]

  [I'm redirecting a message about Wannier90 sent directly to me as I think 
it is more appropriate for the Wannier mailing list.]

On Wed, 25 Apr 2007, amel la wrote:

>  I am running the code in cluster opteron:
>
>  I have run scf from pw.x with (mpirun -np 2 ./pw.x<copper.scf>scf.out)
>  parallel mode
>  then nscf from pw.x with (mpirun -np 2 ./pw.x<copper.nscf>nscf.out) 
parallel mode
>
>  then
>  wannier90.x -pp copper  (this serial mode)
>
>  mpirun -np 2 pw2wannier90.x < copper.pw2wan > pw2wan.out
>
>  in order to create  "copper.mmn and copper.amn files " but no way to 
success.
>
>  but my problem when I wanted to run pw2wannier for creating
>  copper.mmn and copper.amn files I got some error message that I could
> not avoid it many times happen, I am ignoring the reason.
>
>  Should I run  pw2wannier90.x in serial mode or it has bug?

Amel,

  I've just ran example 6 in parallel (2 processors) using QuantumEspresso 
v3.2. It ran with no problems. I'm not aware of any bugs.

1 - Make sure that you have an up-to-date version of QE (=>3.2)
2 - Check that it runs correctly in serial
3 - If you have access to a different machine (or a different compiler) 
check to see if that works. - maybe you have a bug in your compiler.

3 - Report any error messages back to us.
   **Without the full error message it's almost impossible for us to help**

>  and how about wannier90 code, is it working for paralle or serial ?

  Wannier90 is a serial code. It works on small matrices; even for large 
calculations the execution time should be small.


  Yours
    Jonathan



On Wed, 25 Apr 2007, amel la wrote:

> Dear Sir,
>
>  I red the user guide also the tutorial for wannier code, well the 
> situation is when I was dealing with example6 for copper in tutorial for 
> wannier code.
>
>  I am running the code in cluster opteron:
>
>  I have run scf from pw.x with (mpirun -np 2 ./pw.x<copper.scf>scf.out)
>  parallel mode
>  then nscf from pw.x with (mpirun -np 2 ./pw.x<copper.nscf>nscf.out) parallel mode
>
>  then
>  wannier90.x -pp copper  (this serial mode)
>
>  mpirun -np 2 pw2wannier90.x < copper.pw2wan > pw2wan.out
>
>  in order to create  "copper.mmn and copper.amn files " but no way to success.
>
>  but my problem when I wanted to run pw2wannier for creating
>  copper.mmn and copper.amn files I got some error message that I could 
> not avoid it many times happen, I am ignoring the reason.
>
>  Should I run  pw2wannier90.x in serial mode or it has bug?
>
>  and how about wannier90 code, is it working for paralle or serial ?
>
>  I will be very grateful if you could give me some hints in order 
> getting copper.mmn and copper.amn files.
>
>  Also the situation is the same with example 5.
>
>  I will be very  thankful for your help.
>
>  All my best regards,
>
> Amel
>
>  University of Oldenburg, Oldenburg,
>  Germany
>
>
>
>
> ---------------------------------
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-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461