The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

> 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...

Ok but please run it in a g95 binary. Just to prove I'm not crazy :-)


--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--