From mdewergifosse@gmail.com  Tue Apr  3 09:30:45 2007
From: mdewergifosse@gmail.com (Marc de Wergifosse)
Date: Tue, 3 Apr 2007 10:30:45 +0200
Subject: [Wannier] problem with slab calculation
Message-ID: <3bfb6a350704030130m69e198b6ica06d4e49ea6d497@mail.gmail.com>

------=_Part_4045_9894986.1175589045643
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

Hi,

I'm using wannier90 and pwscf for calculation on a silicon slab.
I need a big sampling of k points to get the Hamiltonian on the Wannier
functions with a good precision.
I have done my nscf calculation on a grid of 24 24 1 k points, which I get
with the script kmesh.pl.
When I want to do the -pp operation with wannier90 on the same grid, I
obtain this error :

 *---------------------------------- K-MESH
----------------------------------*
 +-------------------------------------------------------------------------=
---+
 |                    Distance to Nearest-Neighbour
Shells                    |
 |
------------------------------------                    |
 |          Shell             Distance (Ang^-1)
Multiplicity         |
 |          -----             -----------------
------------         |
 |             1                   0.024287
4            |
 |             2                   0.034347
4            |
 |             3                   0.048574
4            |
 |             4                   0.054307
8            |
 |             5                   0.068694
4            |
 |             6                   0.072861
4            |
 |             7                   0.076802
8            |
 |             8                   0.087568
8            |
 |             9                   0.097148
4            |
 |            10                   0.100137
8            |
 |            11                   0.103041
4            |
 |            12                   0.108614
8            |
 +-------------------------------------------------------------------------=
---+
 | The b-vectors are chosen
automatically                                     |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 | SVD found small singular value, Rejecting this shell and trying the
next   |
 Exiting.......
 kmesh_get_automatic: Unable to satisfy B1 with any of the first 12 shells

I tried with 32 32 1, 16 16 1 the same -pp operation and I get the same
error.

Anybody can help me?

Thanks for the help,

Marc

________________________________

Marc de Wergifosse
Physique de la mati=E8re condens=E9e
Universit=E9 de Li=E8ge

------=_Part_4045_9894986.1175589045643
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

Hi,<br><br>I&#39;m using wannier90 and pwscf for calculation on a silicon s=
lab.<br>I need a big sampling of k points to get the Hamiltonian on the Wan=
nier functions with a good precision.<br>I have done my nscf calculation on=
 a grid of 24 24 1 k points, which I get with the script=20
kmesh.pl.<br>When I want to do the -pp operation with wannier90 on the same=
 grid, I obtain this error :<br><br>&nbsp;*--------------------------------=
-- K-MESH ----------------------------------*<br>&nbsp;+-------------------=
---------------------------------------------------------+
<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Distance to Nearest-Neig=
hbour Shells&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |<br>&nbsp;|&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp; ------------------------------------&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; Shell&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp; Distance (Ang^-1)&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; Multiplicity&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp; |
<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -----&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ------=
-----------&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ---------=
---&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |<br>&nbsp;|&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; 0.024287&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
|<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp; 2&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.034347&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp; |
<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.048574&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; |<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.054307=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |<br>&nbsp;|&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 5&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; 0.068694&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |
<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; 6&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.072861&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; |<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.076802=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |<br>&nbsp;|&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp; 0.087568&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =
8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |
<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp; 9&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.097148&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp; |<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp; 10&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.100137&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 11&nbsp;&nbsp;&nbsp;&nbsp;&nbsp=
;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp; 0.103041&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |
<br>&nbsp;|&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p; 12&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.108614&nbsp;&nbsp;&nbsp;&nbsp;&nbs=
p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&=
nbsp;&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n=
bsp;&nbsp;&nbsp; |<br>&nbsp;+----------------------------------------------=
------------------------------+<br>&nbsp;| The b-vectors are chosen automat=
ically&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb=
sp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; |
<br>&nbsp;| SVD found small singular value, Rejecting this shell and trying=
 the next&nbsp;&nbsp; |<br>&nbsp;| SVD found small singular value, Rejectin=
g this shell and trying the next&nbsp;&nbsp; |<br>&nbsp;| SVD found small s=
ingular value, Rejecting this shell and trying the next&nbsp;&nbsp; |
<br>&nbsp;| SVD found small singular value, Rejecting this shell and trying=
 the next&nbsp;&nbsp; |<br>&nbsp;| SVD found small singular value, Rejectin=
g this shell and trying the next&nbsp;&nbsp; |<br>&nbsp;| SVD found small s=
ingular value, Rejecting this shell and trying the next&nbsp;&nbsp; |
<br>&nbsp;| SVD found small singular value, Rejecting this shell and trying=
 the next&nbsp;&nbsp; |<br>&nbsp;| SVD found small singular value, Rejectin=
g this shell and trying the next&nbsp;&nbsp; |<br>&nbsp;Exiting.......<br>&=
nbsp;kmesh_get_automatic: Unable to satisfy B1 with any of the first 12 she=
lls
<br><br>I tried with 32 32 1, 16 16 1 the same -pp operation and I get the =
same error.<br><br>Anybody can help me?<br><br>Thanks for the help,<br><br>=
Marc<br><br>________________________________<br><br>Marc de Wergifosse<br>
Physique de la mati=E8re condens=E9e<br>Universit=E9 de Li=E8ge<br>

------=_Part_4045_9894986.1175589045643--

From jry20@cam.ac.uk  Tue Apr  3 10:11:13 2007
From: jry20@cam.ac.uk (Jonathan Yates)
Date: Tue, 3 Apr 2007 10:11:13 +0100 (BST)
Subject: [Wannier] problem with slab calculation
In-Reply-To: <3bfb6a350704030130m69e198b6ica06d4e49ea6d497@mail.gmail.com>
References: <3bfb6a350704030130m69e198b6ica06d4e49ea6d497@mail.gmail.com>
Message-ID: <Pine.LNX.4.63.0704030955340.19609@tcmpc12.phy.cam.ac.uk>

On Tue, 3 Apr 2007, Marc de Wergifosse wrote:

> I'm using wannier90 and pwscf for calculation on a silicon slab.
> I need a big sampling of k points to get the Hamiltonian on the Wannier
> functions with a good precision.
> I have done my nscf calculation on a grid of 24 24 1 k points, which I get
> with the script kmesh.pl.
> When I want to do the -pp operation with wannier90 on the same grid, I
> obtain this error :

> Exiting.......
> kmesh_get_automatic: Unable to satisfy B1 with any of the first 12 shells

Hi Marc,

  There is a problem finding the b-vectors to satisfy Eqn B1 of the 
Marzari, Vanderbilt paper (finite difference formula). You've found that 
our routine to choose those vectors is not as robust as it should be!

  Wannier90 tries to choose the b-vectors from amongst the first 12 nearest 
neighbour shells of kpoints. In your case I suspect the first 12 shells 
all lie in the plane of the slab; we'd have to look further out to find 
the shell corresponding to the direction perpendicular to the slab.

  Could you send me the *.win file, so I can check this is indeed the 
problem. I'll send you back a patched version of the code, and we'll 
include the changes into the next release.

  Thanks
    Jonathan



-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20@cam.ac.uk     |    Tel +44 (0)1223 337461


From jaa@ornl.gov  Wed Apr 11 01:25:02 2007
From: jaa@ornl.gov (Ashley Alford)
Date: Tue, 10 Apr 2007 20:25:02 -0400 (EDT)
Subject: [Wannier] Posternak calculation without projections
Message-ID: <Pine.OSX.4.64.0704102021210.692@jaa-powerbook.ornl.gov>


Hello,

I have a question regarding the original calculation
of Posternak et. al. PRB 65, 184422 on MnO. The article states
that many (~10^4) iterations were needed for the minimization
to converge, and that a couple of different projection orbital
types were tried, producing similar results.

I would like to know if starting with no projections
(use_bloch_phases=TRUE) was attempted, and, if so, were similar
spreads and reasonable centers found.

Thanks for any help anyone can provide.

Cheers,
Ashley



From jry20@cam.ac.uk  Wed Apr 25 12:45:29 2007
From: jry20@cam.ac.uk (Jonathan Yates)
Date: Wed, 25 Apr 2007 12:45:29 +0100 (BST)
Subject: [Wannier] Re: questions about wannier
In-Reply-To: <987651.72991.qm@web27613.mail.ukl.yahoo.com>
References: <987651.72991.qm@web27613.mail.ukl.yahoo.com>
Message-ID: <Pine.LNX.4.63.0704251229440.17177@tcmpc12.phy.cam.ac.uk>

  This message is in MIME format.  The first part should be readable text,
  while the remaining parts are likely unreadable without MIME-aware tools.

--1870892094-2001538273-1177500640=:17177
Content-Type: TEXT/PLAIN; CHARSET=X-UNKNOWN; FORMAT=flowed
Content-Transfer-Encoding: QUOTED-PRINTABLE
Content-ID: <Pine.LNX.4.63.0704251230571.17177@tcmpc12.phy.cam.ac.uk>


  [I'm redirecting a message about Wannier90 sent directly to me as I think=
=20
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)=20
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=20
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=
=20
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 (=3D>3.2)
2 - Check that it runs correctly in serial
3 - If you have access to a different machine (or a different compiler)=20
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=20
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=20
> situation is when I was dealing with example6 for copper in tutorial for=
=20
> 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) para=
llel 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 suc=
cess.
>
>  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=20
> 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=20
> 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
>
>
>
>
> ---------------------------------
> D=E9couvrez une nouvelle fa=E7on d'obtenir des r=E9ponses =E0 toutes vos =
questions ! Profitez des connaissances, des opinions et des exp=E9riences d=
es internautes sur Yahoo! Questions/R=E9ponses.

--=20
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20@cam.ac.uk     |    Tel +44 (0)1223 337461
--1870892094-2001538273-1177500640=:17177--