The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Shipeng,

This restriction will be removed in ABINITv6.0 , likely available  
beginning of February.
Best regards,
X

On 06 Jan 2010, at 12:27, sappler wrote:

> Dear Tonatiuh，
>
>    thanks for your reply, i also figured out now the code is not  
> suitable for f electron. thanks again.
>
> Shipeng
>
>
> 02 05:18:20，"Tonatiuh Rangel" <Tonatiuh.Rangel@uclouvain.be> 写道：
> >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
> >>
> >
> >