The ABINIT Users Mailing List ( CLOSED )

[marc.torrent@cea.fr]

Sergey,

As Paul said, the future version will be comptatible with PAW AND dilatmax.

The origin of the "bug" comes from the merge process during v4.6 creation.
That's the reason why v4.6.3 is not yet opened for production (it has to be 
checked by developpers).

If you avoid the use of dilatmx and tsmear, Abinit v4.6.3 should (in 
principle) work for relaxation. You can do this by putting (inside .in file) 
a greater value for ecut:
In place of "ecut xx dilatmx yy" simply put "ecut xx*yy" (without dilatmx) 
and avoid the use of tsmear.
Try this and tell me if it works...

Marc



# From: paul.boulanger@umontreal.ca

>Hi Sergey,
>in version 4.6.3 we cannot use cell optimization with the PAW
>formalism. It seems the smearing of the functions is not yet implemented in
>this version. This means that we cannot define dilatmx and optcell (other
>then zero). In a previous post, Marc said these features are already
>implemented in the developer’s version and will be available from v4.6.4 
>version.