[Wannier] a little problem with pwscf 3.2.1?
Tadashi Ogitsu
ogitsu@llnl.gov
Fri, 4 May 2007 17:34:55 -0700
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.