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

[Nichols A. Romero]

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.

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
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