[Wannier] a little problem with pwscf 3.2.1?

[Arash A Mostofi]

Dear Tadashi

I'm slightly confused: the eigenvalues have always (ie, since the original 
incarnation of pw2wannier90 in December 2005) been written by pw2wannier90 
as:

   write (iun_band,'(2i5,f18.12)') ibnd1, ikevc, et(ibnd,ik)*rytoev

(ie, without any reference to weights, wg). This is easily verified by 
checking the espresso cvs repository.

Consequently, Wannier90 has always read the eigenvalues as:

    read(eig_unit,*,err=106,end=106) i,j,eigval(n,k)

as I've verified by checking our Wannier90 cvs repository.

Can you remember from where you got your copy of the Wannier90 source? Was 
it from the www.wannier.org or from someone who may have made some 
modifications for his/her own purposes? In any case, the change you've 
made is correct.

Best regards

Arash

-----------------------------------------
Dr Arash A Mostofi
Dept of Materials Science and Engineering
13-4084 MIT
77 Massachusetts Avenue
Cambridge MA 02139-4307 USA
Tel: 617.2536026
-----------------------------------------

On Fri, 4 May 2007, Tadashi Ogitsu wrote:

> Hi Wannier90s,
>
> I've found a small problem with, I think, pw2wannier90 came with 
> pwscf3.2.1 (3.2 plus the distributed patch on their wabpage).
>
> Somewhat they have changed the output format of .eig file so that the 
> last data, the weight of each eigenvalues, does not exist anymore, while 
> the current distribution of wannier90 try to read and complains that the 
> data is not consistent.
>
> I just removed the last read as follows,
>
> old:
> read(eig_unit,*,err=106,end=106) i,j,eigval(n,k),wg(n,k)
> new:
> read(eig_unit,*,err=106,end=106) i,j,eigval(n,k)
>
> First of all, is my understanding correct? (i.e., this is a problem 
> caused by the change in pw2wannier90 in 3.2.1 distribution)
>
> Second, did I do the right correction? (I have no idea if wg is used 
> anywhere, although it does not seem to be...)
>
> Thanking in advance!
>
> Tadashi
> PS. Jonathan, I've started to work on the gold transport and as the first 
> try, I'm playing with the example6.
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