[Pw_forum] Calculating Hubbard U

Henning Glawe glaweh at physik.fu-berlin.de
Fri Mar 10 15:57:11 CET 2006

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.

> Just try to remove it or rename it and you should get things working.
> It seems to me also that this problem has disappeared in most recent 
> versions of the code (cvs) but I didn't do extensive tests on this.
> Hope this helps.

so maybe I'll try the cvs version.

c u

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