The ABINIT Users Mailing List ( CLOSED )

["Tonatiuh Rangel" <Tonatiuh.Rangel@uclouvain.be>]

Dear Sappler,

Actually, the GW code for the PAW formalism is not coded for f electrons.
The routine int_ang should be actualized, I wonder that is should not be
too difficult to do.

I do not know if someone is planning to do so.

Best
Tonatiuh

> Dear all,
>    I tried the GW method in  ABINIT 5.8.4 to calculate
>  a modified band structure for cerium oxide (Ce2O3),
>  but after printing out the following message, the cal.
>  was stopped by the ABINIT program. I wonder if there is
>  some difficulty when the GW  method treat f(l=2) electron?
>  Or it's just a version problem, and will be included in
>  the future? ABINIT 6.0 ?
>
> ----------------------------------------------------------------------------------------
>
>  screening : taking advantage of time-reversal symmetry
>  Maximum band index for partially occupied states nbvw =     8
>  Remaining bands to be divided among processors   nbcw =     8
>  Number of bands treated by each node ~    8
>
>  int_ang :  -
>   Not designed for angular momentum greater than 2 !
>
>  leave_new : decision taken to exit ...
>
> -----------------------------------------------------------------------------------------
>
> any advice or comment is welcomed!
>
> Shipeng
> 20091230
>
> State Key Laboratory for Surface Physics and Chemistry
> P.O. Box 718-36,Mianyang 621907
> Sichuan, P.R. China
> Email:shipeng_2000@163.com
>