The ABINIT Users Mailing List ( CLOSED )

[Marc Torrent <marc.torrent@cea.fr>]

Hello Eric and Paul,

I'm not afraid by the problems you encounter: the way to a stable 
version (with new features: PAW, mixing, ...) is a long way, but we only 
can reach the end by solving problems.

1) Concerning the problem on forces:
====================================
I think this is not related to PAW.
I recently have found a way to increase (by a factor of 10-100) the 
convergence of forces in the case of the MIXING ON DENSITY (default 
behaviour in PAW, iscf>=10). Present forces are not wrong but they need 
a better convergence on energy to be converged themselves.
What I can suggest to you (to verify my theory) is:
- to send me your input file (I would be able to comment it)
- to test the same run using a MIXING ON POTENTIAL (i.e. : iscf=4 or 
iscf=7 ; not iscf=5 in PAW!).
- to test the same run (mixing on density) using a sharper convergence 
criterium (toldff, toldfe, etc...) at each ionic step.
- to report the results of the above tests.

2) Concerning the memory problem:
=================================
We have to solve it.
I propose that we work together on the problem:

- For you: try to investigate a little bit more the problem ; in 
particular, try to determine whether the memory increases between:
  * two SCF cycleS ?
  * two ionic steps ?
  * two different datasets ?

- For me: I will use debbuging/profiling tools to investigate the 
problem. But I need all the files you used to be able to reproduce the 
behaviour. Send me your input files and give me the exact reference of 
your atomic data files.

Cheers,

Marc