[Wannier] a little problem with pwscf 3.2.1?

[Tadashi Ogitsu]

Hi Arash,

Thanks for the response. Well, then, I got a non-official version  
probably...? I thought, I downloaded from the webpage, but I cannot  
be 100% sure.

I'll download the official distribution and replace with the one I  
have now just in case. Sorry about the confusion.

Tadashi
On May 4, 2007, at 7:18 PM, Arash A Mostofi wrote:

> 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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