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

[Lars Smykalla]

Is there maybe also a new version of the basis set generator for the  
lcao-mode which works with rare-earth metals?

I tried
$ gpaw-basis -f PBE -t dzp Lu

and get this:

...
File "/usr/local/lib/python2.7/dist-packages/gpaw/atom/basis.py", line  
127, in __init__
     **parameters[generator.symbol])
KeyError: 'Lu'


Best regards,
Lars


Am 23.11.2011, 16:00 Uhr, schrieb Jens Jørgen Mortensen  
<jensj at fysik.dtu.dk>:

> On 23-11-2011 14:42, Lars Smykalla wrote:
>> 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!!!!!!!!!!!".
>
> This program is still work in progress ...  No tau means that the XML  
> file doesn't contain the kinetic energy density, so it can't be used for  
> Meta-GGA.
>
>> I read that since version 0.4 "Experimental LDA+U code added.". Is LDA+U
>> still experimental or already working fine?
>
> I think it works.  Maybe someone could write some documentation?
>
> See also:
>
>    http://jcp.aip.org/resource/1/jcpsa6/v133/i14/p144708_s1
>
> Jens Jørgen
>
>> 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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