[Wannier] a little problem with pwscf 3.2.1?

Tadashi Ogitsu ogitsu at llnl.gov
Sat May 5 02:34:55 CEST 2007


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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