The ABINIT Users Mailing List ( CLOSED )

[Konstantin Rushchanskii <konstantin.rushchanskii@cea.fr>]

Dear Matthieu,

I have had the same problem with bulk materials.

Regards,
Konstantin
> GGA can be more sensitive to vaccuum (certain terms can diverge when n 
> ->0 though this should be treated properly in abinit kudos for 
> Xavier), need higher ecut or other convergence parameters. Try other 
> iscf values, nline variables, or just be happy with 10-10 which is not 
> bad for tolvrs.
>
> Matthieu