The ABINIT Users Mailing List ( CLOSED )

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

Dear Nuno,

I've just opened your file.
And I have a few comments:

If you want to compare norm-conserving and PAW runs, you have to 
explicitely put the mixing scheme:
- potential is mixed by defautl in norm-conserving with a conjugate 
gradient algorithm (iscf=5)
- density is mixed by default in PAW with an Anderson algorithm (iscf=14)
Put iscf=14 in both cases.
Doing this test could help to determine wether the pb is related to 
mixing or PAW...

I just wanted to
> > 4-unit 62130756389765768 should be 9 !  But I can see the reason why 
> > it is not (this is a parameter defined inside a module).

I just wanted to say that the unit number should not be 
tmp_unit=62130756389765768 but explicitely tmp_unit=9 and that it is 
defined in a very basic module (called by every routine of the code).


Marc Torrent
CEA-Bruyeres-le-Chatel - France