[gpaw-users] Setup generation for rare-earth metals

[Jens Jørgen Mortensen]

On 22-11-2011 21:19, Nichols A. Romero wrote:
> Lars,
>
> I don't think any GPAW user/developer has generated set-ups for rare-earth metals.
> My guess is that DFT would give poor results for these elements as they
> are likely to be strongly-correlated with f orbitals. You will likely to need
> LDA+U to get anything reasonable. This of course doesn't explain why the
> pseudopotential generator is failing.

I'm working on a new setup generator that is more robust.  It requires 
latest development version of GPAW (revision 8560).  Try this:

   $ alias gen2="python path/to/gpaw-source/gpaw/atom/generator2.py"
   $ gen2 Lu -P 5s,6s,5p,p,5d,d -r 2.5

or

   $ gen2 Lu -P 5s,6s,5p,p,5d,d -r 2.5 -p -l spdfg

to see what you are doing.  Add "-s --no-check" to do a 
scalar-relativistic calculation and "-w" to write the PAW-setup file.  I 
don't have any experience with Lanthanides, so I don't know if it is any 
good!

Jens Jørgen

> Have your tried using the SVN version of GPAW instead of the last official
> release?
>
>
> Nichols A. Romero, Ph.D.
> Argonne Leadership Computing Facility
> Argonne National Laboratory
> Building 240 Room 2-127
> 9700 South Cass Avenue
> Argonne, IL 60490
> (630) 252-3441
>
>
> ----- Original Message -----
> From: "Lars Smykalla"<lars.smykalla at physik.tu-chemnitz.de>
> To: gpaw-users at listserv.fysik.dtu.dk
> Sent: Tuesday, November 22, 2011 12:31:20 PM
> Subject: [gpaw-users] Setup generation for rare-earth metals
>
> Hi,
>
> I'm new at using gpaw and I want to calculate a system which includes
> Lutetium. As the standard setup file does not include rare-earth metals, I
> tried to generate the setup with 'gpaw-setup Lu'. The problem is this
> always fails giving me the message:
>
> "Scalar-relativistic atomic LDA calculation for Lu (Lutetium, Z=71)
> 900 radial gridpoints.
> |------------------------------------------------|
>       Problem with initial electron density guess!  Try to run the program
>       with the '-nw' option (non-scalar-relativistic calculation + write
>       density) and then try again without the '-n' option (this will
>       generate a good initial guess for the density)."
>
>
> The advise does not help. So, can someone please tell me what to do or
>   from where to get the setup-files of rare-earth metals?
>
>
> Thanks,
> Lars
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users