[Pw_forum] Calculating Hubbard U

[Henning Glawe]

On Fri, Mar 10, 2006 at 03:57:11PM +0100, Henning Glawe wrote:
> On Thu, Mar 09, 2006 at 04:00:26PM -0500, Matteo Cococcioni wrote:
> > I made some tests with your inputfiles and realized that the problem is 
> > due to the fact that a file.save (a restart file) is left in tmpdir by 
> > the scf run and is read by the code when you start your run with alpha =/= 
> > 0.
> 
> Well, it seems like the starting wave functions are read from this file, so
> after removing file.save the code started from atomic wave functions _and_
> potential (?).
> I thought the wave functions should be read from the file.wfc{1,2,3,4} (as
> I've been running the scf on one machine with 4 processors), and the potential
> from file.pot.
> I'm currently re-running the scf on 1 processor to see if this problem is
> related to the parallel run.

that didn't help. seems like the file.save is the one where the wf are
stored...

so I'll investigate the situation with the cvs version...

-- 
c u
henning