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

[Lars Smykalla]

Thank you,

I installed the latest development versions of GPAW and ASE and tried it  
with gen2.
The setup-file is generated.

When I also try with options "-p -l spdfg", I got at the end the message  
"no tau!!!!!!!!!!!".

I read that since version 0.4 "Experimental LDA+U code added.". Is LDA+U  
still experimental or already working fine?


Lars



Am 23.11.2011, 09:01 Uhr, schrieb Jens Jørgen Mortensen  
<jensj at fysik.dtu.dk>:

> 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
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